LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.91013 4.91013 4.91013 Created orthogonal box = (0 0 0) to (6.01366 3.47199 164.422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.01821 6.94397 8.5046 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 2 1 43 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) = 4.337 | 4.337 | 4.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -234.58565 -234.58565 4599.8392 3290.2484 3290.2484 7219.0207 -234.58565 0 100 -235.33191 -235.33191 1.7235892 -13.325688 -13.325688 31.822143 -235.33191 0 200 -235.33841 -235.33841 -164.97754 -243.97911 -243.97911 -6.9743946 -235.33841 0 300 -235.33935 -235.33935 4.9509212 6.829328 6.829328 1.1941074 -235.33935 0 400 -235.33944 -235.33944 -6.6776705 -5.2048061 -5.2048061 -9.6233993 -235.33944 0 500 -235.33953 -235.33953 -1.7941046 -6.3820947 -6.3820947 7.3818758 -235.33953 0 600 -235.33962 -235.33962 7.1605372 9.5527371 9.5527371 2.3761373 -235.33962 0 700 -235.3397 -235.3397 -6.5592663 -5.3483675 -5.3483675 -8.9810638 -235.3397 0 800 -235.33978 -235.33978 -2.1425725 -6.7948484 -6.7948484 7.1619793 -235.33978 0 900 -235.33986 -235.33986 5.2566127 7.0953537 7.0953537 1.5791306 -235.33986 0 1000 -235.33994 -235.33994 -6.4606101 -5.3792221 -5.3792221 -8.623386 -235.33994 0 1100 -235.34001 -235.34001 -1.7716978 -5.9873608 -5.9873608 6.6596281 -235.34001 0 1200 -235.34009 -235.34009 6.6673349 8.8090364 8.8090364 2.3839319 -235.34009 0 1300 -235.34015 -235.34015 -6.6862764 -6.3084729 -6.3084729 -7.4418833 -235.34015 0 1400 -235.34022 -235.34022 -3.5716927 -9.1793771 -9.1793771 7.6436761 -235.34022 0 1500 -235.34029 -235.34029 6.5918498 8.8239228 8.8239228 2.1277036 -235.34029 0 1600 -235.34035 -235.34035 -5.8533753 -4.9197517 -4.9197517 -7.7206225 -235.34035 0 1700 -235.34041 -235.34041 -2.3135857 -6.7555677 -6.7555677 6.5703783 -235.34041 0 1800 -235.34286 -235.34286 -23.432561 -21.993645 -21.993645 -26.310392 -235.34286 0 1900 -235.34379 -235.34379 -29.960461 -37.124622 -37.124622 -15.63214 -235.34379 0 2000 -235.34397 -235.34397 -4.7224012 -5.8214621 -5.8214621 -2.5242792 -235.34397 0 2100 -235.34419 -235.34419 3.1052062 6.5837002 5.6989107 -2.9669923 -235.34419 0 2200 -235.34428 -235.34428 -3.3285363 -12.232166 5.728156 -3.4815995 -235.34428 0 2300 -235.34444 -235.34444 -0.1123263 -0.11837341 -0.10262202 -0.11598348 -235.34444 0 2400 -235.34444 -235.34444 -0.012335429 -0.0077515373 -0.014838279 -0.014416471 -235.34444 0 2500 -235.34444 -235.34444 -0.0012478488 -0.0031345246 -0.0006808726 7.1850912e-05 -235.34444 0 2600 -235.34444 -235.34444 -0.0021176798 0.0010877948 -0.0020593083 -0.0053815258 -235.34444 0 2700 -235.34444 -235.34444 -0.0026661511 -0.0017473828 -0.0036613292 -0.0025897413 -235.34444 0 2800 -235.34444 -235.34444 -0.003870605 -0.0048677288 -0.0018635507 -0.0048805355 -235.34444 0 2847 -235.34444 -235.34444 6.1702606e-07 -1.6090924e-05 -8.2017816e-06 2.6143784e-05 -235.34444 0 Loop time of 4.04458 on 1 procs for 2847 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.585653499 -235.344443855 -235.344443855 Force two-norm initial, final = 18.7331 1.99807e-07 Force max component initial, final = 15.4684 5.5947e-08 Final line search alpha, max atom move = 0.5 2.79735e-08 Iterations, force evaluations = 2847 5689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5781 | 1.5781 | 1.5781 | 0.0 | 39.02 Neigh | 1.8786 | 1.8786 | 1.8786 | 0.0 | 46.45 Comm | 0.25694 | 0.25694 | 0.25694 | 0.0 | 6.35 Output | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3304 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8494 Ave neighs/atom = 73.2241 Neighbor list builds = 3989 Dangerous builds = 3860 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2847 -235.29989 -235.29989 -1415.1834 -1146.3481 -1179.8186 -1919.3833 -235.29989 0 2900 -235.44488 -235.44488 -35.698701 -73.773561 -75.576064 42.253522 -235.44488 0 3000 -235.44881 -235.44881 25.351502 40.849366 41.594395 -6.3892532 -235.44881 0 3100 -235.45184 -235.45184 -59.337707 -57.330121 -57.234765 -63.448236 -235.45184 0 3200 -235.4542 -235.4542 -24.696521 -51.073569 -52.387228 29.371233 -235.4542 0 3300 -235.45615 -235.45615 18.86892 29.57443 30.112398 -3.0800689 -235.45615 0 3400 -235.45778 -235.45778 -43.943 -42.578829 -42.506219 -46.743954 -235.45778 0 3500 -235.45915 -235.45915 -19.078695 -39.500666 -40.562588 22.827169 -235.45915 0 3600 -235.46034 -235.46034 15.320092 23.652204 24.087813 -1.7797412 -235.46034 0 3700 -235.46139 -235.46139 -35.228156 -34.151471 -34.0902 -37.442798 -235.46139 0 3800 -235.4623 -235.4623 -15.723917 -32.575057 -33.478294 18.8816 -235.4623 0 3900 -235.46312 -235.46312 13.067937 19.924556 20.293215 -1.0139602 -235.46312 0 4000 -235.46387 -235.46387 -29.594603 -28.697967 -28.644568 -31.441275 -235.46387 0 4100 -235.46453 -235.46453 -13.430863 -27.875835 -28.658937 16.242182 -235.46453 0 4200 -235.46514 -235.46514 11.522866 17.404831 17.722779 -0.55901222 -235.46514 0 4300 -235.4657 -235.4657 -25.522861 -24.635033 -24.581764 -27.351787 -235.4657 0 4400 -235.4662 -235.4662 -11.496465 -23.991933 -24.67546 14.177999 -235.4662 0 4500 -235.46667 -235.46667 10.556555 15.817109 16.103431 -0.25087449 -235.46667 0 4600 -235.4671 -235.4671 -22.481657 -21.656489 -21.606126 -24.182355 -235.4671 0 4700 -235.4675 -235.4675 -9.9830935 -21.027663 -21.635865 12.714248 -235.4675 0 4800 -235.46787 -235.46787 9.8929933 14.678319 14.939635 0.061025702 -235.46787 0 4900 -235.46822 -235.46822 -19.918764 -19.071308 -19.020238 -21.664747 -235.46822 0 5000 -235.46855 -235.46855 -8.8951575 -18.851666 -19.394855 11.561048 -235.46855 0 5100 -235.46885 -235.46885 9.2849962 13.597255 13.830035 0.42769864 -235.46885 0 5200 -235.46914 -235.46914 -17.918307 -17.138491 -17.091769 -19.524662 -235.46914 0 5300 -235.46941 -235.46941 -8.0001036 -17.096274 -17.58672 10.682683 -235.46941 0 5400 -235.46967 -235.46967 8.8402558 12.792422 13.003282 0.72506336 -235.46967 0 5500 -235.46991 -235.46991 -16.301672 -15.518795 -15.472799 -17.913421 -235.46991 0 5600 -235.47014 -235.47014 -7.1386965 -15.370576 -15.809892 9.7643778 -235.47014 0 5700 -235.47036 -235.47036 8.6175679 12.348472 12.546226 0.9580058 -235.47036 0 5800 -235.47057 -235.47057 -14.959814 -14.119192 -14.070289 -16.68996 -235.47057 0 5900 -235.47077 -235.47077 -6.4019007 -13.884759 -14.282214 8.9612702 -235.47077 0 6000 -235.47095 -235.47095 8.4471171 11.995308 12.182162 1.1638812 -235.47095 0 6100 -235.47114 -235.47114 -13.850244 -12.962979 -12.91225 -15.675503 -235.47114 0 6200 -235.47131 -235.47131 -5.7919072 -12.653787 -13.014387 8.2924527 -235.47131 0 6300 -235.47147 -235.47147 8.2739778 11.664844 11.841506 1.3155841 -235.47147 0 6400 -235.47163 -235.47163 -12.926461 -11.99885 -11.946578 -14.833954 -235.47163 0 6500 -235.47179 -235.47179 -5.2726701 -11.602018 -11.93209 7.716098 -235.47179 0 6600 -235.47193 -235.47193 8.1210091 11.375365 11.543847 1.4438155 -235.47193 0 6700 -235.47208 -235.47208 -12.102321 -11.151497 -11.098531 -14.056936 -235.47208 0 6800 -235.47221 -235.47221 -4.8804068 -10.811874 -11.119916 7.2905703 -235.47221 0 6900 -235.47235 -235.47235 7.8488818 10.951671 11.111544 1.4834307 -235.47235 0 7000 -235.47248 -235.47248 -11.427062 -10.518413 -10.468211 -13.294561 -235.47248 0 7100 -235.4726 -235.4726 -4.6154964 -10.274644 -10.567165 6.9953196 -235.4726 0 7200 -235.47272 -235.47272 7.5599457 10.523595 10.675736 1.4805065 -235.47272 0 7300 -235.47284 -235.47284 -10.82784 -9.9576899 -9.9098358 -12.615994 -235.47284 0 7400 -235.47295 -235.47295 -4.3419659 -9.7668393 -10.045373 6.7863148 -235.47295 0 7500 -235.47307 -235.47307 7.259794 10.102736 10.247449 1.4291972 -235.47307 0 7600 -235.47317 -235.47317 -10.296695 -9.4601353 -9.414537 -12.015412 -235.47317 0 7700 -235.47328 -235.47328 -4.1131164 -9.3197138 -9.5850877 6.5654523 -235.47328 0 7800 -235.47338 -235.47338 7.0326796 9.8052768 9.9454519 1.3473101 -235.47338 0 7900 -235.47348 -235.47348 -9.7995658 -8.9844943 -8.9404543 -11.473749 -235.47348 0 8000 -235.47358 -235.47358 -3.9056201 -8.9062222 -9.1591522 6.3485143 -235.47358 0 8100 -235.47367 -235.47367 6.7985221 9.4039747 9.5347461 1.4568456 -235.47367 0 8200 -235.47377 -235.47377 -9.3948066 -8.577013 -8.5332321 -11.074175 -235.47377 0 8300 -235.47385 -235.47385 -3.7006268 -8.4966277 -8.7375569 6.1323041 -235.47385 0 8400 -235.47394 -235.47394 6.575522 9.0925336 9.2178474 1.4161848 -235.47394 0 8500 -235.47403 -235.47403 -9.0271204 -8.231089 -8.1889539 -10.661318 -235.47403 0 8600 -235.47411 -235.47411 -3.5194923 -8.1360949 -8.3661591 5.943777 -235.47411 0 8700 -235.47419 -235.47419 6.3794642 8.8162944 8.9366873 1.3854109 -235.47419 0 8800 -235.47427 -235.47427 -8.5868707 -7.8609292 -7.8227435 -10.07694 -235.47427 0 8900 -235.47435 -235.47435 -3.2800645 -7.7194929 -7.939344 5.8186433 -235.47435 0 9000 -235.47443 -235.47443 6.1680463 8.5612826 8.6789936 1.2638627 -235.47443 0 9100 -235.4745 -235.4745 -8.2214439 -7.5096361 -7.472377 -9.6823187 -235.4745 0 9200 -235.47457 -235.47457 -3.1694952 -7.5169174 -7.7313074 5.7397393 -235.47457 0 9300 -235.47465 -235.47465 5.9321609 8.2372987 8.3500479 1.2091361 -235.47465 0 9400 -235.47472 -235.47472 -7.8998928 -7.2017007 -7.1655119 -9.3324657 -235.47472 0 9500 -235.47478 -235.47478 -3.1914757 -7.4229897 -7.629924 5.4784865 -235.47478 0 9600 -235.47485 -235.47485 5.5230145 7.6366276 7.7391112 1.1933047 -235.47485 0 9700 -235.47492 -235.47492 -7.6501634 -6.9144123 -6.8767984 -9.1592795 -235.47492 0 9800 -235.47498 -235.47498 -3.1238668 -7.20774 -7.405859 5.2419986 -235.47498 0 9900 -235.47504 -235.47504 5.4708337 7.4444256 7.5393769 1.4286986 -235.47504 0 10000 -235.47511 -235.47511 -7.4906895 -6.7712625 -6.7347256 -8.9660803 -235.47511 0 10100 -235.47517 -235.47517 -2.974063 -6.8789855 -7.0672851 5.0240817 -235.47517 0 10200 -235.47522 -235.47522 5.5926196 7.5586136 7.652533 1.566712 -235.47522 0 10300 -235.47528 -235.47528 -7.3902015 -6.7782816 -6.7473073 -8.6450155 -235.47528 0 10400 -235.47534 -235.47534 -2.6771694 -6.3591828 -6.5350522 4.8627267 -235.47534 0 10500 -235.4754 -235.4754 5.771512 7.8197956 7.9167252 1.578015 -235.4754 0 10600 -235.47545 -235.47545 -7.0885288 -6.6219892 -6.5982885 -8.0453087 -235.47545 0 10700 -235.47551 -235.47551 -2.51833 -6.1779355 -6.3514456 4.9743912 -235.47551 0 10800 -235.47556 -235.47556 5.6553805 7.7898096 7.890257 1.286075 -235.47556 0 10900 -235.47561 -235.47561 -6.8292326 -6.3647535 -6.3413539 -7.7815905 -235.47561 0 11000 -235.47566 -235.47566 -2.7902953 -6.5951713 -6.7748323 4.9991176 -235.47566 0 11100 -235.47571 -235.47571 4.7420485 6.6180313 6.7060489 0.90206521 -235.47571 0 11200 -235.47576 -235.47576 -6.3077838 -5.7128183 -5.6834722 -7.5270608 -235.47576 0 11300 -235.47581 -235.47581 -2.9887274 -6.8752231 -7.0576584 4.9666993 -235.47581 0 11400 -235.47586 -235.47586 4.6805011 6.4287852 6.5101814 1.1025367 -235.47586 0 11500 -235.47591 -235.47591 -6.122448 -5.505172 -5.4750259 -7.3871462 -235.47591 0 11600 -235.47595 -235.47595 -2.5641658 -6.2407635 -6.4121857 4.9604518 -235.47595 0 11700 -235.476 -235.476 5.3145794 7.1311275 7.2151401 1.5974705 -235.476 0 11800 -235.47604 -235.47604 -6.4406886 -5.8882669 -5.861293 -7.572506 -235.47604 0 11900 -235.47609 -235.47609 -2.4546128 -5.6882066 -5.838205 4.1625731 -235.47609 0 12000 -235.47613 -235.47613 5.2114812 7.0470961 7.131584 1.4557635 -235.47613 0 12100 -235.47617 -235.47617 -6.2747194 -5.7223069 -5.695474 -7.4063772 -235.47617 0 12200 -235.47622 -235.47622 -2.382474 -5.550432 -5.6968275 4.0998377 -235.47622 0 12300 -235.47626 -235.47626 4.5949832 6.0801865 6.1482307 1.5565323 -235.47626 0 12400 -235.4763 -235.4763 -5.6657696 -5.1123623 -5.085695 -6.7992514 -235.4763 0 12500 -235.47634 -235.47634 -2.2838675 -5.661347 -5.816622 4.6263665 -235.47634 0 12600 -235.47638 -235.47638 4.7199273 6.5980267 6.6837913 0.87796369 -235.47638 0 12700 -235.47642 -235.47642 -5.5308078 -5.02762 -5.0034074 -6.561396 -235.47642 0 12800 -235.47645 -235.47645 -2.1526344 -5.4522201 -5.6033166 4.5976336 -235.47645 0 12900 -235.47649 -235.47649 4.6677061 6.48704 6.5697501 0.94632807 -235.47649 0 13000 -235.47653 -235.47653 -5.766356 -5.4232512 -5.4064732 -6.4693437 -235.47653 0 13100 -235.47657 -235.47657 -2.2780049 -5.3318997 -5.4711405 3.9690253 -235.47657 0 13200 -235.4766 -235.4766 3.7383741 5.1110777 5.1732305 0.93081421 -235.4766 0 13300 -235.47664 -235.47664 -5.1386605 -4.6284691 -4.6041728 -6.1833396 -235.47664 0 13400 -235.47668 -235.47668 -1.9282675 -5.2422575 -5.3929125 4.8503674 -235.47668 0 13500 -235.47671 -235.47671 4.53698 6.0209789 6.088026 1.501935 -235.47671 0 13600 -235.47674 -235.47674 -5.3757301 -4.7444357 -4.7145513 -6.6682033 -235.47674 0 13700 -235.47678 -235.47678 -2.1597578 -5.3623013 -5.5078862 4.3909142 -235.47678 0 13800 -235.47681 -235.47681 4.8292844 6.4882209 6.5630084 1.436624 -235.47681 0 13900 -235.47685 -235.47685 -4.9257725 -4.2828128 -4.2525332 -6.2419716 -235.47685 0 14000 -235.47688 -235.47688 -2.2889227 -5.3543845 -5.4931695 3.9807859 -235.47688 0 14100 -235.47691 -235.47691 1.7225437 3.0718204 3.1326852 -1.0368745 -235.47691 0 14200 -235.47989 -235.47989 -5.0269484 -5.5995436 -3.6493904 -5.8319111 -235.47989 0 14300 -235.4799 -235.4799 0.029153355 -0.010791219 -0.0096577659 0.10790905 -235.4799 0 14400 -235.4799 -235.4799 0.39049541 0.47179603 0.29509004 0.40460017 -235.4799 0 14500 -235.47991 -235.47991 0.21025724 0.074216453 -0.15028432 0.70683957 -235.47991 0 14600 -235.47991 -235.47991 0.11513452 0.19879604 -0.13047482 0.27708235 -235.47991 0 14700 -235.47991 -235.47991 0.15953077 0.44720426 0.047246476 -0.01585843 -235.47991 0 14800 -235.47991 -235.47991 -0.060119824 -0.21591152 0.062223069 -0.026671026 -235.47991 0 14900 -235.47991 -235.47991 -0.054984988 -0.047512619 -0.07087582 -0.046566526 -235.47991 0 15000 -235.47991 -235.47991 -0.082407014 -0.071188057 -0.026932183 -0.1491008 -235.47991 0 15100 -235.47991 -235.47991 -0.018466138 0.16401407 -0.078793983 -0.1406185 -235.47991 0 15200 -235.47991 -235.47991 0.070253077 0.079464512 0.086301941 0.044992779 -235.47991 0 15300 -235.47991 -235.47991 -0.00046350548 -0.022279456 -0.060652874 0.081541814 -235.47991 0 15400 -235.47991 -235.47991 -0.067326372 -0.067285341 -0.099121325 -0.035572451 -235.47991 0 15500 -235.47991 -235.47991 0.017175343 0.032794605 -0.029423876 0.048155302 -235.47991 0 15600 -235.47991 -235.47991 0.01640291 0.014321475 0.019635496 0.015251759 -235.47991 0 15700 -235.47991 -235.47991 0.002497143 0.00084231089 0.0026066502 0.004042468 -235.47991 0 15743 -235.47991 -235.47991 -0.00053186728 -0.0014657683 -0.00027786439 0.0001480308 -235.47991 0 Loop time of 17.6718 on 1 procs for 12896 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.299893042 -235.479908331 -235.479908331 Force two-norm initial, final = 5.46889 7.26227e-06 Force max component initial, final = 4.12215 3.13872e-06 Final line search alpha, max atom move = 1 3.13872e-06 Iterations, force evaluations = 12896 25790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8161 | 6.8161 | 6.8161 | 0.0 | 38.57 Neigh | 8.6097 | 8.6097 | 8.6097 | 0.0 | 48.72 Comm | 0.98352 | 0.98352 | 0.98352 | 0.0 | 5.57 Output | 0.0022871 | 0.0022871 | 0.0022871 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.26 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 21807 Dangerous builds = 21378 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15743 -235.47991 -235.47991 -0.00053186728 -0.0014657683 -0.00027786439 0.0001480308 -235.47991 0 15800 -235.47991 -235.47991 0.00037796846 0.00040153811 0.00087804583 -0.00014567855 -235.47991 0 15900 -235.47991 -235.47991 4.4499457e-05 5.2503229e-05 5.4150848e-05 2.6844295e-05 -235.47991 0 16000 -235.47991 -235.47991 0.00013956985 0.00017331389 0.00013658867 0.00010880698 -235.47991 0 16082 -235.47991 -235.47991 9.7598326e-06 2.8842798e-05 1.8155675e-05 -1.7718975e-05 -235.47991 0 Loop time of 0.215933 on 1 procs for 339 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479908331 -235.479908331 -235.479908331 Force two-norm initial, final = 6.29569e-06 8.53739e-08 Force max component initial, final = 3.14074e-06 6.18022e-08 Final line search alpha, max atom move = 1 6.18022e-08 Iterations, force evaluations = 339 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15892 | 0.15892 | 0.15892 | 0.0 | 73.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047071 | 0.0047071 | 0.0047071 | 0.0 | 2.18 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.14 Other | | 0.05192 | | | 24.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 16082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16082 -235.47729 -235.47729 14.314675 -21.341498 20.928637 43.356886 -235.47729 0 16100 -235.47751 -235.47751 -2.524789 -2.8331479 -4.4528984 -0.28832067 -235.47751 0 16200 -235.47754 -235.47754 -2.0781902 -3.4100267 -1.0990818 -1.7254619 -235.47754 0 16300 -235.47754 -235.47754 -0.059591379 0.03027678 -0.059449626 -0.14960129 -235.47754 0 16400 -235.47754 -235.47754 -0.023316151 -0.010821875 -0.057127977 -0.0019986012 -235.47754 0 16490 -235.47754 -235.47754 0.0081527312 0.00056528029 0.018139248 0.0057536651 -235.47754 0 Loop time of 0.273675 on 1 procs for 408 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477292147 -235.477538955 -235.477538955 Force two-norm initial, final = 0.116245 4.12232e-05 Force max component initial, final = 0.0929019 3.88664e-05 Final line search alpha, max atom move = 1 3.88664e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22702 | 0.22702 | 0.22702 | 0.0 | 82.95 Neigh | 0.0080347 | 0.0080347 | 0.0080347 | 0.0 | 2.94 Comm | 0.0060596 | 0.0060596 | 0.0060596 | 0.0 | 2.21 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.12 Other | | 0.03218 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 16490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16490 -235.47152 -235.47152 4.0249716 -42.06766 4.4314219 49.711153 -235.47152 0 16500 -235.47169 -235.47169 -17.911818 -21.453997 -20.802451 -11.479005 -235.47169 0 16600 -235.47193 -235.47193 -0.22983751 -0.38518048 0.12963183 -0.43396388 -235.47193 0 16698 -235.47193 -235.47193 -0.0051243283 0.0074979783 -0.018454658 -0.0044163053 -235.47193 0 Loop time of 0.173823 on 1 procs for 208 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471523089 -235.471925216 -235.471925216 Force two-norm initial, final = 0.145648 5.36991e-05 Force max component initial, final = 0.106521 3.95434e-05 Final line search alpha, max atom move = 1 3.95434e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11913 | 0.11913 | 0.11913 | 0.0 | 68.53 Neigh | 0.039088 | 0.039088 | 0.039088 | 0.0 | 22.49 Comm | 0.0042825 | 0.0042825 | 0.0042825 | 0.0 | 2.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.11 Other | | 0.0111 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 48 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 : 16698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16698 -235.46086 -235.46086 -40.108251 -96.40037 -15.300642 -8.6237407 -235.46086 0 16700 -235.4609 -235.4609 -29.213523 -34.165094 -22.886111 -30.589362 -235.4609 0 16800 -235.46097 -235.46097 -0.34873072 1.3103223 -0.66916251 -1.687352 -235.46097 0 16900 -235.46097 -235.46097 -0.0014670412 -0.020194927 0.014226034 0.0015677692 -235.46097 0 16942 -235.46097 -235.46097 -0.0030159403 -0.0023945341 -0.0046396254 -0.0020136613 -235.46097 0 Loop time of 0.258318 on 1 procs for 244 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.460856446 -235.460974383 -235.460974383 Force two-norm initial, final = 0.210903 1.31948e-05 Force max component initial, final = 0.206563 9.9386e-06 Final line search alpha, max atom move = 1 9.9386e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11413 | 0.11413 | 0.11413 | 0.0 | 44.18 Neigh | 0.092938 | 0.092938 | 0.092938 | 0.0 | 35.98 Comm | 0.019983 | 0.019983 | 0.019983 | 0.0 | 7.74 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.09 Other | | 0.03097 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 170 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16942 -235.44155 -235.44155 -77.299466 -146.85635 -31.846389 -53.195655 -235.44155 0 17000 -235.44169 -235.44169 -0.26072419 -0.17252488 -0.52101639 -0.088631293 -235.44169 0 17100 -235.44169 -235.44169 0.082468658 0.036089845 0.087560283 0.12375585 -235.44169 0 17200 -235.44169 -235.44169 0.038747679 0.031035584 0.026291353 0.058916101 -235.44169 0 17298 -235.44169 -235.44169 -2.0873606e-05 -1.9795688e-05 -2.5566493e-05 -1.7258638e-05 -235.44169 0 Loop time of 0.13048 on 1 procs for 356 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.441550658 -235.441690574 -235.441690574 Force two-norm initial, final = 0.341704 5.69242e-07 Force max component initial, final = 0.314644 1.86869e-07 Final line search alpha, max atom move = 0.5 9.34347e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094689 | 0.094689 | 0.094689 | 0.0 | 72.57 Neigh | 0.01143 | 0.01143 | 0.01143 | 0.0 | 8.76 Comm | 0.0060847 | 0.0060847 | 0.0060847 | 0.0 | 4.66 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.04 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.22 Other | | 0.01794 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 54 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 : 17298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17298 -235.41329 -235.41329 -89.959808 -164.94945 -45.03202 -59.897958 -235.41329 0 17300 -235.41338 -235.41338 30.860798 23.067435 41.952078 27.562882 -235.41338 0 17400 -235.41346 -235.41346 6.1134443 6.6068333 7.9227751 3.8107244 -235.41346 0 17500 -235.41346 -235.41346 0.027892349 -0.015916102 0.013505678 0.086087473 -235.41346 0 17600 -235.41346 -235.41346 0.00013949865 0.011214787 -0.0050990732 -0.0056972181 -235.41346 0 17700 -235.41346 -235.41346 -5.7433183e-05 -3.4314153e-05 -3.8718027e-05 -9.9267368e-05 -235.41346 0 17800 -235.41346 -235.41346 -2.7376166e-08 -5.4925145e-09 -8.0955172e-08 4.319188e-09 -235.41346 0 17851 -235.41346 -235.41346 9.4341117e-09 8.0327151e-09 1.006799e-08 1.020163e-08 -235.41346 0 Loop time of 0.206142 on 1 procs for 553 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.413291027 -235.413464337 -235.413464337 Force two-norm initial, final = 0.38834 4.25499e-11 Force max component initial, final = 0.353346 2.1846e-11 Final line search alpha, max atom move = 1 2.1846e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15661 | 0.15661 | 0.15661 | 0.0 | 75.97 Neigh | 0.0092576 | 0.0092576 | 0.0092576 | 0.0 | 4.49 Comm | 0.0094156 | 0.0094156 | 0.0094156 | 0.0 | 4.57 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.05 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.27 Other | | 0.0302 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 17851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17851 -235.37946 -235.37946 -64.769162 -125.33322 -49.6001 -19.374166 -235.37946 0 17900 -235.37967 -235.37967 0.44834035 0.55673851 0.5907344 0.19754814 -235.37967 0 18000 -235.37967 -235.37967 0.19966802 0.58356458 0.23400893 -0.21856945 -235.37967 0 18100 -235.37967 -235.37967 -0.0051919899 0.012476167 -0.032546669 0.0044945317 -235.37967 0 18200 -235.37967 -235.37967 0.00037911579 0.00017021242 0.00039572855 0.0005714064 -235.37967 0 18212 -235.37967 -235.37967 7.0209098e-06 -5.910284e-07 8.4764785e-06 1.3177279e-05 -235.37967 0 Loop time of 0.144456 on 1 procs for 361 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 = -235.379455105 -235.379668171 -235.379668171 Force two-norm initial, final = 0.293338 6.22861e-07 Force max component initial, final = 0.268428 1.46314e-07 Final line search alpha, max atom move = 0.5 7.31571e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10822 | 0.10822 | 0.10822 | 0.0 | 74.91 Neigh | 0.0077627 | 0.0077627 | 0.0077627 | 0.0 | 5.37 Comm | 0.0065417 | 0.0065417 | 0.0065417 | 0.0 | 4.53 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.05 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.25 Other | | 0.0215 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 29 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 : 18212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18212 -235.34804 -235.34804 -5.8212496 -26.612046 -47.699564 56.847861 -235.34804 0 18300 -235.34896 -235.34896 -0.57033527 -2.3039408 -0.20554161 0.79847656 -235.34896 0 18400 -235.34896 -235.34896 0.0063880472 0.0073301253 0.01557326 -0.0037392433 -235.34896 0 18500 -235.34896 -235.34896 -0.0012988221 -0.0029904698 -0.0029872599 0.0020812634 -235.34896 0 18600 -235.34896 -235.34896 -0.0011499147 -0.00087106206 -0.0009427725 -0.0016359094 -235.34896 0 18700 -235.34896 -235.34896 -2.5044013e-06 -3.6818349e-06 -2.9313633e-06 -9.0000558e-07 -235.34896 0 18800 -235.34896 -235.34896 -1.5085165e-09 1.0469134e-08 -4.538113e-08 3.0386446e-08 -235.34896 0 18802 -235.34896 -235.34896 -1.3336898e-08 -1.6809093e-08 3.7919243e-10 -2.3580794e-08 -235.34896 0 Loop time of 0.46972 on 1 procs for 590 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.348043341 -235.348959792 -235.348959792 Force two-norm initial, final = 0.181729 8.71455e-11 Force max component initial, final = 0.121733 5.04817e-11 Final line search alpha, max atom move = 1 5.04817e-11 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3135 | 0.3135 | 0.3135 | 0.0 | 66.74 Neigh | 0.01406 | 0.01406 | 0.01406 | 0.0 | 2.99 Comm | 0.011516 | 0.011516 | 0.011516 | 0.0 | 2.45 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.13 Other | | 0.1299 | | | 27.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18802 -235.33299 -235.33299 32.414181 50.45603 -39.985884 86.772397 -235.33299 0 18900 -235.33441 -235.33441 1.3892504 0.74751497 2.3205742 1.0996621 -235.33441 0 19000 -235.33443 -235.33443 0.74211441 0.94365232 0.81612137 0.46656953 -235.33443 0 19100 -235.33443 -235.33443 -0.039643567 -0.023851603 -0.10888515 0.013806048 -235.33443 0 19200 -235.33443 -235.33443 0.0087381714 -0.025533298 -0.0034653092 0.055213121 -235.33443 0 19300 -235.33443 -235.33443 0.00064854344 0.003586092 -0.021042513 0.019402051 -235.33443 0 19400 -235.33443 -235.33443 0.024323038 0.026114214 0.034165988 0.012688911 -235.33443 0 19500 -235.33443 -235.33443 -0.012036803 0.010531336 -0.011702147 -0.034939597 -235.33443 0 19600 -235.33443 -235.33443 -0.0039027925 -0.0057692467 -0.0056380118 -0.00030111897 -235.33443 0 19700 -235.33443 -235.33443 -0.0019775097 -0.0021365163 -0.0017405101 -0.0020555029 -235.33443 0 19701 -235.33443 -235.33443 0.00012137708 -0.0010893888 0.0016994317 -0.00024591164 -235.33443 0 Loop time of 0.586093 on 1 procs for 899 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.332993586 -235.334432633 -235.334432633 Force two-norm initial, final = 0.240585 4.42602e-06 Force max component initial, final = 0.185817 3.64327e-06 Final line search alpha, max atom move = 1 3.64327e-06 Iterations, force evaluations = 899 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43773 | 0.43773 | 0.43773 | 0.0 | 74.69 Neigh | 0.040203 | 0.040203 | 0.040203 | 0.0 | 6.86 Comm | 0.014295 | 0.014295 | 0.014295 | 0.0 | 2.44 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.12 Other | | 0.093 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 114 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19701 -235.34134 -235.34134 -33.134979 -54.188826 24.61245 -69.82856 -235.34134 0 19800 -235.34198 -235.34198 -6.942959 -6.0968696 -6.5373349 -8.1946725 -235.34198 0 19900 -235.34208 -235.34208 8.9028895 6.2851122 7.8828143 12.540742 -235.34208 0 20000 -235.34211 -235.34211 0.2596035 0.33680916 0.046179939 0.39582141 -235.34211 0 20100 -235.34211 -235.34211 -0.17495245 -0.027282457 -0.50515333 0.0075784325 -235.34211 0 20200 -235.34211 -235.34211 -0.01260769 -0.028327488 -0.0047321895 -0.0047633943 -235.34211 0 20221 -235.34211 -235.34211 0.002669168 0.010356332 -0.0047173965 0.0023685687 -235.34211 0 Loop time of 0.259463 on 1 procs for 520 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.341344539 -235.342108441 -235.342108441 Force two-norm initial, final = 0.202331 2.49969e-05 Force max component initial, final = 0.149564 2.21906e-05 Final line search alpha, max atom move = 1 2.21906e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14177 | 0.14177 | 0.14177 | 0.0 | 54.64 Neigh | 0.075566 | 0.075566 | 0.075566 | 0.0 | 29.12 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 5.60 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.17 Other | | 0.02705 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 349 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20221 -235.36759 -235.36759 -28.891007 -33.078723 44.336974 -97.931274 -235.36759 0 20300 -235.36893 -235.36893 18.457277 22.613446 19.884024 12.874361 -235.36893 0 20400 -235.36917 -235.36917 -1.041717 3.4287756 -0.53985067 -6.014076 -235.36917 0 20500 -235.36917 -235.36917 -0.20157918 -0.13975442 -0.24062693 -0.2243562 -235.36917 0 20600 -235.36917 -235.36917 0.00038114723 0.0059605749 0.0017151692 -0.0065323024 -235.36917 0 20700 -235.36917 -235.36917 -0.010196057 0.0052923765 -0.016939313 -0.018941233 -235.36917 0 20800 -235.36917 -235.36917 -0.00057086308 0.00138277 0.00010512226 -0.0032004815 -235.36917 0 20884 -235.36917 -235.36917 0.00028047915 -0.00037845829 -0.0018170916 0.0030369874 -235.36917 0 Loop time of 0.265124 on 1 procs for 663 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.367594902 -235.369174621 -235.369174621 Force two-norm initial, final = 0.255511 1.04145e-05 Force max component initial, final = 0.209724 6.5054e-06 Final line search alpha, max atom move = 1 6.5054e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16961 | 0.16961 | 0.16961 | 0.0 | 63.97 Neigh | 0.04951 | 0.04951 | 0.04951 | 0.0 | 18.67 Comm | 0.013542 | 0.013542 | 0.013542 | 0.0 | 5.11 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.20 Other | | 0.03185 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 234 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20884 -235.4029 -235.4029 42.946139 90.061851 47.262236 -8.4856701 -235.4029 0 20900 -235.40322 -235.40322 1.6008522 3.7287287 -1.3387904 2.4126183 -235.40322 0 21000 -235.40322 -235.40322 0.03953586 0.09752421 -0.015941676 0.037025045 -235.40322 0 21100 -235.40322 -235.40322 0.019356461 0.0066897167 0.032184134 0.019195533 -235.40322 0 21200 -235.40322 -235.40322 0.051864646 0.0029030232 0.073953673 0.078737243 -235.40322 0 21300 -235.40322 -235.40322 -3.0548414e-05 0.00034346039 0.0002742905 -0.00070939614 -235.40322 0 21400 -235.40322 -235.40322 -0.00010597973 -0.0001548927 -0.00013781775 -2.5228742e-05 -235.40322 0 21500 -235.40322 -235.40322 5.1293075e-07 -7.8832836e-07 5.7351729e-07 1.7536033e-06 -235.40322 0 21600 -235.40322 -235.40322 1.036786e-08 1.1050568e-08 1.0462324e-08 9.5906888e-09 -235.40322 0 21680 -235.40322 -235.40322 3.8448977e-10 -5.6937331e-10 1.5541069e-09 1.6873571e-10 -235.40322 0 Loop time of 0.343869 on 1 procs for 796 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.402896924 -235.403221657 -235.403221657 Force two-norm initial, final = 0.22281 4.26145e-12 Force max component initial, final = 0.192854 3.32802e-12 Final line search alpha, max atom move = 1 3.32802e-12 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29291 | 0.29291 | 0.29291 | 0.0 | 85.18 Neigh | 0.0023654 | 0.0023654 | 0.0023654 | 0.0 | 0.69 Comm | 0.011008 | 0.011008 | 0.011008 | 0.0 | 3.20 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.04 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.21 Other | | 0.03674 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21680 -235.43362 -235.43362 86.399212 158.87342 47.401218 52.922993 -235.43362 0 21700 -235.43377 -235.43377 2.4273989 3.1197356 2.6668315 1.4956295 -235.43377 0 21800 -235.43379 -235.43379 0.15054381 0.28253591 -2.1920438 2.3611393 -235.43379 0 21900 -235.43379 -235.43379 -0.049150827 -0.098612812 0.049311033 -0.098150702 -235.43379 0 22000 -235.43379 -235.43379 -0.014302325 -0.043055168 0.0019726449 -0.0018244507 -235.43379 0 22100 -235.43379 -235.43379 -0.0074877631 -0.0055178157 -0.0029438183 -0.014001655 -235.43379 0 22200 -235.43379 -235.43379 -0.0064480034 -0.007289928 -0.0055536666 -0.0065004154 -235.43379 0 22300 -235.43379 -235.43379 0.00045834435 0.00041845968 0.00049279716 0.00046377623 -235.43379 0 22386 -235.43379 -235.43379 2.0551713e-07 2.5237625e-06 -1.9797493e-06 7.2538116e-08 -235.43379 0 Loop time of 0.586456 on 1 procs for 706 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.433622434 -235.433788965 -235.433788965 Force two-norm initial, final = 0.373053 1.24505e-07 Force max component initial, final = 0.340241 2.67311e-08 Final line search alpha, max atom move = 0.5 1.33655e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44213 | 0.44213 | 0.44213 | 0.0 | 75.39 Neigh | 0.027701 | 0.027701 | 0.027701 | 0.0 | 4.72 Comm | 0.028918 | 0.028918 | 0.028918 | 0.0 | 4.93 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.12 Other | | 0.0869 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 58 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22386 -235.45581 -235.45581 82.601468 155.52367 34.657685 57.623048 -235.45581 0 22400 -235.45592 -235.45592 -2.9514132 -8.6266245 -0.24701075 0.019395513 -235.45592 0 22500 -235.45596 -235.45596 -4.1556944 -5.0144642 -3.5312349 -3.9213839 -235.45596 0 22600 -235.45596 -235.45596 -0.014315057 0.0080103786 -0.044434238 -0.0065213117 -235.45596 0 22700 -235.45596 -235.45596 -0.012679438 -0.0058690377 0.0088017044 -0.040970981 -235.45596 0 22800 -235.45596 -235.45596 -0.029888612 -0.024479987 -0.020814695 -0.044371156 -235.45596 0 22900 -235.45596 -235.45596 0.015443474 0.01470525 0.01252787 0.019097302 -235.45596 0 23000 -235.45596 -235.45596 -0.0055207594 -0.0057953981 -0.0050513272 -0.0057155528 -235.45596 0 23100 -235.45596 -235.45596 -1.906284e-07 -5.8498748e-07 -3.4862101e-07 3.6172328e-07 -235.45596 0 23110 -235.45596 -235.45596 -6.0517644e-06 4.1400238e-05 -7.2641347e-05 1.3085815e-05 -235.45596 0 Loop time of 0.581374 on 1 procs for 724 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.455807272 -235.455963804 -235.455963804 Force two-norm initial, final = 0.363104 2.0915e-07 Force max component initial, final = 0.333133 1.55683e-07 Final line search alpha, max atom move = 1 1.55683e-07 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4213 | 0.4213 | 0.4213 | 0.0 | 72.47 Neigh | 0.011566 | 0.011566 | 0.011566 | 0.0 | 1.99 Comm | 0.025733 | 0.025733 | 0.025733 | 0.0 | 4.43 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.13 Other | | 0.1219 | | | 20.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23110 -235.46916 -235.46916 53.887686 113.36283 20.687914 27.612313 -235.46916 0 23200 -235.46927 -235.46927 -0.0501137 -0.11016451 0.115682 -0.1558586 -235.46927 0 23300 -235.46927 -235.46927 0.00011327345 -0.023607261 -0.0023049431 0.026252024 -235.46927 0 23400 -235.46927 -235.46927 0.00013702503 -0.00095149584 -0.002229794 0.0035923649 -235.46927 0 23500 -235.46927 -235.46927 0.0034954965 0.0063668467 0.00069645971 0.0034231832 -235.46927 0 23600 -235.46927 -235.46927 7.2439743e-05 -2.6978361e-05 3.1523473e-05 0.00021277412 -235.46927 0 23672 -235.46927 -235.46927 -8.2922648e-05 -0.00019291488 -8.3985631e-05 2.8132568e-05 -235.46927 0 Loop time of 0.438867 on 1 procs for 562 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46916455 -235.469265528 -235.469265528 Force two-norm initial, final = 0.254226 4.55032e-07 Force max component initial, final = 0.242871 4.1315e-07 Final line search alpha, max atom move = 1 4.1315e-07 Iterations, force evaluations = 562 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37103 | 0.37103 | 0.37103 | 0.0 | 84.54 Neigh | 0.010624 | 0.010624 | 0.010624 | 0.0 | 2.42 Comm | 0.010129 | 0.010129 | 0.010129 | 0.0 | 2.31 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.14 Other | | 0.04638 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 42 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 : 23672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23672 -235.47594 -235.47594 15.74862 59.329361 6.1767094 -18.26021 -235.47594 0 23700 -235.47616 -235.47616 3.6775623 1.1146373 1.5791873 8.3388623 -235.47616 0 23800 -235.47616 -235.47616 0.10765895 -0.13561096 0.2838053 0.17478251 -235.47616 0 23900 -235.47616 -235.47616 -0.010738611 -0.037104551 0.033515487 -0.028626768 -235.47616 0 24000 -235.47616 -235.47616 -0.052282537 -0.072030106 -0.0088698136 -0.075947692 -235.47616 0 24100 -235.47616 -235.47616 0.0067741805 0.0069361916 0.0067026518 0.006683698 -235.47616 0 24109 -235.47616 -235.47616 -0.0022133314 -0.0021272012 -0.0061852352 0.0016724423 -235.47616 0 Loop time of 0.314316 on 1 procs for 437 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475939501 -235.47616133 -235.47616133 Force two-norm initial, final = 0.136351 1.47564e-05 Force max component initial, final = 0.127126 1.32546e-05 Final line search alpha, max atom move = 1 1.32546e-05 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25221 | 0.25221 | 0.25221 | 0.0 | 80.24 Neigh | 0.019663 | 0.019663 | 0.019663 | 0.0 | 6.26 Comm | 0.019214 | 0.019214 | 0.019214 | 0.0 | 6.11 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.13 Other | | 0.02275 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24109 -235.47927 -235.47927 -10.862643 21.211862 -10.283277 -43.516513 -235.47927 0 24200 -235.4795 -235.4795 10.932551 14.789547 14.557435 3.4506709 -235.4795 0 24300 -235.47957 -235.47957 -4.9618893 -4.5532915 -4.5787927 -5.7535836 -235.47957 0 24400 -235.47962 -235.47962 0.0726163 0.75866196 -0.017679218 -0.52313384 -235.47962 0 24500 -235.47962 -235.47962 -0.050939255 -0.049058612 -0.044894651 -0.058864501 -235.47962 0 24600 -235.47962 -235.47962 1.848674e-05 4.0842213e-05 -3.4237949e-05 4.8855956e-05 -235.47962 0 24656 -235.47962 -235.47962 1.6921215e-05 1.5629686e-05 1.996456e-05 1.5169398e-05 -235.47962 0 Loop time of 0.47264 on 1 procs for 547 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479266421 -235.479622181 -235.479622181 Force two-norm initial, final = 0.110394 6.59519e-08 Force max component initial, final = 0.0932475 4.27789e-08 Final line search alpha, max atom move = 1 4.27789e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21302 | 0.21302 | 0.21302 | 0.0 | 45.07 Neigh | 0.19515 | 0.19515 | 0.19515 | 0.0 | 41.29 Comm | 0.031745 | 0.031745 | 0.031745 | 0.0 | 6.72 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.11 Other | | 0.03214 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 480 Dangerous builds = 460 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24656 -235.4781 -235.4781 10.742704 29.8994 -23.637405 25.966118 -235.4781 0 24700 -235.47818 -235.47818 0.60666303 1.4723481 0.10058169 0.24705927 -235.47818 0 24800 -235.47818 -235.47818 0.36559844 0.31363251 0.38268243 0.40048037 -235.47818 0 24900 -235.47818 -235.47818 -0.0034387341 -0.056450612 0.068655879 -0.022521469 -235.47818 0 25000 -235.47818 -235.47818 0.00011734693 -0.0010501201 0.0014696258 -6.7464968e-05 -235.47818 0 25020 -235.47818 -235.47818 -8.4403337e-05 -0.00024064293 4.9903575e-05 -6.2470651e-05 -235.47818 0 Loop time of 0.146092 on 1 procs for 364 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.478095035 -235.478184233 -235.478184233 Force two-norm initial, final = 0.0999278 1.83941e-06 Force max component initial, final = 0.0640666 5.16981e-07 Final line search alpha, max atom move = 0.5 2.5849e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11213 | 0.11213 | 0.11213 | 0.0 | 76.75 Neigh | 0.0054307 | 0.0054307 | 0.0054307 | 0.0 | 3.72 Comm | 0.0063703 | 0.0063703 | 0.0063703 | 0.0 | 4.36 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.05 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.27 Other | | 0.02169 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 25020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25020 -235.46785 -235.46785 57.523659 49.952054 -20.402463 143.02139 -235.46785 0 25100 -235.46986 -235.46986 5.3761157 8.9830244 0.82258415 6.3227385 -235.46986 0 25200 -235.46988 -235.46988 -0.55876218 -0.51598095 -0.024084363 -1.1362212 -235.46988 0 25300 -235.46988 -235.46988 -0.44450971 -0.85720348 -0.40572385 -0.070601798 -235.46988 0 25400 -235.46988 -235.46988 -0.0061127049 0.002825679 -0.017475963 -0.0036878304 -235.46988 0 25459 -235.46988 -235.46988 0.0071336172 -0.001163813 0.0088882089 0.013676456 -235.46988 0 Loop time of 0.172311 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 = -235.46785364 -235.469880249 -235.469880249 Force two-norm initial, final = 0.337507 4.53053e-05 Force max component initial, final = 0.306466 2.92931e-05 Final line search alpha, max atom move = 1 2.92931e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12052 | 0.12052 | 0.12052 | 0.0 | 69.94 Neigh | 0.020561 | 0.020561 | 0.020561 | 0.0 | 11.93 Comm | 0.0082846 | 0.0082846 | 0.0082846 | 0.0 | 4.81 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.22 Other | | 0.0225 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 25459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25459 -235.45255 -235.45255 77.881759 56.060511 -16.231897 193.81666 -235.45255 0 25500 -235.45481 -235.45481 22.4538 25.718586 28.167136 13.475679 -235.45481 0 25600 -235.45517 -235.45517 2.2125195 1.718673 1.4398738 3.4790117 -235.45517 0 25700 -235.45522 -235.45522 1.8011583 3.333004 0.63196021 1.4385106 -235.45522 0 25800 -235.45523 -235.45523 0.0099505101 -0.088568686 0.12901819 -0.010597975 -235.45523 0 25900 -235.45523 -235.45523 0.0057670502 0.025512869 0.006432988 -0.014644706 -235.45523 0 26000 -235.45523 -235.45523 5.6226717e-05 0.00013709942 5.9114198e-05 -2.7533462e-05 -235.45523 0 26100 -235.45523 -235.45523 0.00010809682 9.8279389e-05 0.00012856671 9.7444373e-05 -235.45523 0 26200 -235.45523 -235.45523 -8.7935914e-08 -8.386147e-08 2.1201306e-08 -2.0114758e-07 -235.45523 0 26300 -235.45523 -235.45523 -2.9251321e-08 -1.4420081e-08 -2.1193633e-08 -5.2140249e-08 -235.45523 0 26329 -235.45523 -235.45523 -5.1952483e-09 3.93356e-09 -2.5113427e-09 -1.7007962e-08 -235.45523 0 Loop time of 0.682951 on 1 procs for 870 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452553826 -235.455227359 -235.455227359 Force two-norm initial, final = 0.446478 3.78638e-11 Force max component initial, final = 0.415361 3.64318e-11 Final line search alpha, max atom move = 1 3.64318e-11 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46377 | 0.46377 | 0.46377 | 0.0 | 67.91 Neigh | 0.11079 | 0.11079 | 0.11079 | 0.0 | 16.22 Comm | 0.02056 | 0.02056 | 0.02056 | 0.0 | 3.01 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.12 Other | | 0.08682 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 301 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26329 -235.42942 -235.42942 86.396253 62.550464 -11.032067 207.67036 -235.42942 0 26400 -235.43145 -235.43145 2.751777 3.7212155 5.4202204 -0.88610481 -235.43145 0 26500 -235.43149 -235.43149 -0.26293191 -0.27041126 -0.097655697 -0.42072877 -235.43149 0 26600 -235.43149 -235.43149 -0.052535754 -0.0088814379 0.0040533298 -0.15277915 -235.43149 0 26700 -235.43149 -235.43149 -0.0096090599 -0.0038988921 0.048584357 -0.073512644 -235.43149 0 26800 -235.43149 -235.43149 -0.014772606 -0.0036916795 -0.0093580963 -0.031268043 -235.43149 0 26879 -235.43149 -235.43149 -2.736061e-05 -0.0011378748 -0.00136476 0.0024205529 -235.43149 0 Loop time of 0.3994 on 1 procs for 550 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.429418904 -235.431492185 -235.431492185 Force two-norm initial, final = 0.476784 7.00538e-06 Force max component initial, final = 0.445104 5.18603e-06 Final line search alpha, max atom move = 1 5.18603e-06 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21222 | 0.21222 | 0.21222 | 0.0 | 53.13 Neigh | 0.1123 | 0.1123 | 0.1123 | 0.0 | 28.12 Comm | 0.01726 | 0.01726 | 0.01726 | 0.0 | 4.32 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.14 Other | | 0.05696 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 164 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 : 26879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26879 -235.39353 -235.39353 107.15373 72.369971 10.984265 238.10696 -235.39353 0 26900 -235.39503 -235.39503 23.901042 20.378592 17.786891 33.537642 -235.39503 0 27000 -235.39527 -235.39527 -8.5306637 -10.411945 -12.540181 -2.6398652 -235.39527 0 27100 -235.3954 -235.3954 -2.2377379 -1.4761451 -1.3698309 -3.8672375 -235.3954 0 27200 -235.39544 -235.39544 -0.056778522 -0.13620556 0.4202062 -0.4543362 -235.39544 0 27300 -235.39545 -235.39545 0.12854706 0.12589831 0.032666583 0.2270763 -235.39545 0 27400 -235.39545 -235.39545 0.11029572 0.53373491 -0.25591979 0.053072037 -235.39545 0 27500 -235.39545 -235.39545 -0.0095670419 -0.069324783 0.13945986 -0.098836202 -235.39545 0 27600 -235.39545 -235.39545 0.035304412 0.038608436 0.034800886 0.032503914 -235.39545 0 27700 -235.39545 -235.39545 -0.0017449046 -0.0018166003 -0.0022729036 -0.0011452099 -235.39545 0 27783 -235.39545 -235.39545 0.0025076378 0.0018361682 0.0025312406 0.0031555046 -235.39545 0 Loop time of 0.435666 on 1 procs for 904 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.393532734 -235.395446174 -235.395446174 Force two-norm initial, final = 0.54384 9.59643e-06 Force max component initial, final = 0.510399 6.76203e-06 Final line search alpha, max atom move = 1 6.76203e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26928 | 0.26928 | 0.26928 | 0.0 | 61.81 Neigh | 0.090061 | 0.090061 | 0.090061 | 0.0 | 20.67 Comm | 0.022593 | 0.022593 | 0.022593 | 0.0 | 5.19 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.20 Other | | 0.0527 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 406 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27783 -235.34329 -235.34329 130.14205 60.72681 43.94272 285.75663 -235.34329 0 27800 -235.34531 -235.34531 -20.391889 17.273407 -8.2834776 -70.165596 -235.34531 0 27900 -235.34553 -235.34553 3.4055821 1.6175295 2.3372666 6.2619502 -235.34553 0 28000 -235.34555 -235.34555 -1.5874964 -0.087753371 -2.9150177 -1.759718 -235.34555 0 28100 -235.34555 -235.34555 -0.039048457 0.091663224 -0.093480004 -0.11532859 -235.34555 0 28200 -235.34555 -235.34555 0.18627583 -0.19015601 0.52731412 0.22166939 -235.34555 0 28300 -235.34555 -235.34555 0.031324592 0.037886752 0.020157187 0.035929836 -235.34555 0 28400 -235.34555 -235.34555 0.00010484794 2.6721705e-05 0.00020476636 8.3055742e-05 -235.34555 0 28500 -235.34555 -235.34555 0.00042736229 0.00051511674 0.00056375457 0.00020321554 -235.34555 0 28502 -235.34555 -235.34555 -1.1860691e-08 -2.6614242e-07 3.3350691e-08 1.9720966e-07 -235.34555 0 Loop time of 0.522247 on 1 procs for 719 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.343288815 -235.345549473 -235.345549473 Force two-norm initial, final = 0.643201 7.50109e-08 Force max component initial, final = 0.612642 1.31529e-08 Final line search alpha, max atom move = 0.5 6.57646e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38928 | 0.38928 | 0.38928 | 0.0 | 74.54 Neigh | 0.041102 | 0.041102 | 0.041102 | 0.0 | 7.87 Comm | 0.01567 | 0.01567 | 0.01567 | 0.0 | 3.00 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.14 Other | | 0.07533 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 168 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 : 28502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28502 -235.2807 -235.2807 150.03947 28.748947 72.326261 349.04322 -235.2807 0 28600 -235.28371 -235.28371 -6.7188323 -15.759394 -22.026852 17.629749 -235.28371 0 28700 -235.28386 -235.28386 5.2657116 7.5332559 9.1281351 -0.86425628 -235.28386 0 28800 -235.28393 -235.28393 -4.7781416 -4.0333183 -3.6437635 -6.6573431 -235.28393 0 28900 -235.28411 -235.28411 1.5895696 3.2369878 4.3853572 -2.8536362 -235.28411 0 29000 -235.28416 -235.28416 -9.048882 -7.2559403 -9.8241924 -10.066513 -235.28416 0 29100 -235.28416 -235.28416 -0.3324142 -0.24084034 -0.27121182 -0.48519045 -235.28416 0 29200 -235.28416 -235.28416 0.0076815223 0.0079088122 0.0335954 -0.018459645 -235.28416 0 29269 -235.28416 -235.28416 -0.00010753949 -8.9778095e-05 -9.0473912e-05 -0.00014236646 -235.28416 0 Loop time of 0.717363 on 1 procs for 767 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.280703976 -235.284158742 -235.284158742 Force two-norm initial, final = 0.778934 3.65394e-06 Force max component initial, final = 0.748482 8.29288e-07 Final line search alpha, max atom move = 0.5 4.14644e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28066 | 0.28066 | 0.28066 | 0.0 | 39.12 Neigh | 0.31918 | 0.31918 | 0.31918 | 0.0 | 44.49 Comm | 0.06513 | 0.06513 | 0.06513 | 0.0 | 9.08 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.09 Other | | 0.05162 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 699 Dangerous builds = 619 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29269 -235.21648 -235.21648 260.5614 104.67397 161.88589 515.12435 -235.21648 0 29300 -235.22373 -235.22373 -8.2099734 10.251146 15.578771 -50.459837 -235.22373 0 29400 -235.22486 -235.22486 8.9152512 11.62688 11.531031 3.5878424 -235.22486 0 29500 -235.22491 -235.22491 0.078498667 0.29546623 0.14357187 -0.2035421 -235.22491 0 29600 -235.22491 -235.22491 0.024373348 0.038695215 0.0091462089 0.02527862 -235.22491 0 29700 -235.22491 -235.22491 0.0038486141 0.012158101 -0.051795899 0.05118364 -235.22491 0 29800 -235.22491 -235.22491 0.050523945 0.049994868 0.051904796 0.049672171 -235.22491 0 29900 -235.22491 -235.22491 0.0035213797 0.0037601564 0.0053318754 0.0014721072 -235.22491 0 30000 -235.22491 -235.22491 -0.0007908622 -0.00032534993 -0.00046677813 -0.0015804585 -235.22491 0 30033 -235.22491 -235.22491 0.00041516636 0.00063110203 0.0011019884 -0.0004875914 -235.22491 0 Loop time of 0.314611 on 1 procs for 764 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.216480037 -235.224909636 -235.224909636 Force two-norm initial, final = 1.19629 3.18031e-06 Force max component initial, final = 1.10489 2.3646e-06 Final line search alpha, max atom move = 1 2.3646e-06 Iterations, force evaluations = 764 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20913 | 0.20913 | 0.20913 | 0.0 | 66.47 Neigh | 0.049752 | 0.049752 | 0.049752 | 0.0 | 15.81 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 4.99 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.22 Other | | 0.03922 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 224 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30033 -235.17651 -235.17651 377.68903 213.64359 245.37794 674.04555 -235.17651 0 30100 -235.19442 -235.19442 -7.887114 -10.258311 -10.759333 -2.6436979 -235.19442 0 30200 -235.19448 -235.19448 -3.3240478 -0.96109411 -0.52456761 -8.4864816 -235.19448 0 30300 -235.19491 -235.19491 -2.6986944 -6.1937127 -6.7808847 4.8785142 -235.19491 0 30400 -235.19497 -235.19497 4.3949699 1.0875985 0.47576691 11.621544 -235.19497 0 30500 -235.19502 -235.19502 -0.40676674 0.69255028 -1.2095883 -0.70326217 -235.19502 0 30600 -235.19503 -235.19503 -0.0088792555 -0.090244873 0.10919498 -0.045587877 -235.19503 0 30700 -235.19503 -235.19503 0.67213142 -1.0849473 1.6101991 1.4911424 -235.19503 0 30800 -235.19516 -235.19516 -3.5150319 -20.062744 24.938275 -15.420626 -235.19516 0 30900 -235.19635 -235.19635 11.293199 3.2098466 10.362361 20.307391 -235.19635 0 31000 -235.19782 -235.19782 106.53857 113.69465 115.85638 90.064687 -235.19782 0 31100 -235.19878 -235.19878 -1.4588034 -1.887326 -2.1082423 -0.38084193 -235.19878 0 31200 -235.19894 -235.19894 0.24213358 0.49330552 -0.18983392 0.42292915 -235.19894 0 31300 -235.19896 -235.19896 -1.6690429 -1.6977223 -1.8848867 -1.4245198 -235.19896 0 31400 -235.19896 -235.19896 0.029084225 -0.037266577 0.167273 -0.042753751 -235.19896 0 31480 -235.19896 -235.19896 -0.012221519 -0.010118347 -0.010566672 -0.015979538 -235.19896 0 Loop time of 0.857235 on 1 procs for 1447 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.176507048 -235.198956497 -235.198956497 Force two-norm initial, final = 1.62729 4.65291e-05 Force max component initial, final = 1.44651 3.42393e-05 Final line search alpha, max atom move = 1 3.42393e-05 Iterations, force evaluations = 1447 2894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44872 | 0.44872 | 0.44872 | 0.0 | 52.35 Neigh | 0.27602 | 0.27602 | 0.27602 | 0.0 | 32.20 Comm | 0.043025 | 0.043025 | 0.043025 | 0.0 | 5.02 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.03 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.14 Other | | 0.08803 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8280 ave 8280 max 8280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8280 Ave neighs/atom = 71.3793 Neighbor list builds = 1147 Dangerous builds = 1017 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31480 -235.16743 -235.16743 310.313 195.76824 233.0298 502.14097 -235.16743 0 31500 -235.1746 -235.1746 -182.71656 -62.124419 -392.48781 -93.537453 -235.1746 0 31600 -235.19343 -235.19343 -12.733568 -16.491672 -17.2697 -4.4393332 -235.19343 0 31700 -235.19355 -235.19355 -3.7209005 0.2708025 0.89080332 -12.324307 -235.19355 0 31800 -235.19363 -235.19363 8.4686447 5.6633717 5.3104914 14.432071 -235.19363 0 31900 -235.19378 -235.19378 -0.0030313258 -0.0064693534 0.021786209 -0.024410834 -235.19378 0 32000 -235.19378 -235.19378 0.0050994699 -0.090970764 -0.066749922 0.1730191 -235.19378 0 32100 -235.19378 -235.19378 -0.028494157 -0.064849102 0.095459013 -0.11609238 -235.19378 0 32200 -235.19378 -235.19378 0.0058293562 0.043698662 0.00098756214 -0.027198155 -235.19378 0 32300 -235.19378 -235.19378 -0.0016407795 0.01213617 -0.011553699 -0.0055048101 -235.19378 0 32400 -235.19378 -235.19378 6.7436297e-05 0.0001212003 -0.000421159 0.00050226759 -235.19378 0 32500 -235.19378 -235.19378 -4.0064561e-06 -5.1203936e-05 5.8944848e-05 -1.9760281e-05 -235.19378 0 32507 -235.19378 -235.19378 -0.00010893917 0.00037114819 -0.00017615661 -0.00052180911 -235.19378 0 Loop time of 0.492836 on 1 procs for 1027 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.167428783 -235.193780877 -235.193780877 Force two-norm initial, final = 1.27205 1.46049e-06 Force max component initial, final = 1.07863 1.12217e-06 Final line search alpha, max atom move = 1 1.12217e-06 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27693 | 0.27693 | 0.27693 | 0.0 | 56.19 Neigh | 0.13489 | 0.13489 | 0.13489 | 0.0 | 27.37 Comm | 0.027272 | 0.027272 | 0.027272 | 0.0 | 5.53 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.04 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.18 Other | | 0.05267 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 613 Dangerous builds = 568 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32507 -235.19294 -235.19294 275.42914 196.10901 230.55532 399.62308 -235.19294 0 32600 -235.19534 -235.19534 -2.6243214 -0.41306064 -0.25628334 -7.2036202 -235.19534 0 32700 -235.19538 -235.19538 5.8648962 3.3505207 3.1893223 11.054846 -235.19538 0 32800 -235.19556 -235.19556 4.0287431 5.3611045 5.3051546 1.4199702 -235.19556 0 32900 -235.19557 -235.19557 0.0072559141 0.029070564 -0.011963072 0.0046602499 -235.19557 0 33000 -235.19557 -235.19557 -0.062189939 -0.013103935 -0.30621795 0.13275207 -235.19557 0 33075 -235.19557 -235.19557 -0.03540338 -0.037995006 -0.046408769 -0.021806366 -235.19557 0 Loop time of 0.381038 on 1 procs for 568 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192942529 -235.195566504 -235.195566504 Force two-norm initial, final = 1.08243 0.000138338 Force max component initial, final = 0.858701 9.97463e-05 Final line search alpha, max atom move = 1 9.97463e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18815 | 0.18815 | 0.18815 | 0.0 | 49.38 Neigh | 0.12131 | 0.12131 | 0.12131 | 0.0 | 31.84 Comm | 0.019774 | 0.019774 | 0.019774 | 0.0 | 5.19 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.015188 | 0.015188 | 0.015188 | 0.0 | 3.99 Other | | 0.03654 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 482 Dangerous builds = 450 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33075 -235.19606 -235.19606 276.28968 208.54561 231.23638 389.08706 -235.19606 0 33100 -235.19722 -235.19722 37.29472 31.738152 31.482551 48.663458 -235.19722 0 33200 -235.19833 -235.19833 3.5636846 4.7073059 4.5425064 1.4412414 -235.19833 0 33300 -235.19837 -235.19837 -0.5061451 -0.55907041 -0.64993006 -0.30943484 -235.19837 0 33400 -235.19837 -235.19837 -0.0062838762 0.056907898 -0.049963902 -0.025795625 -235.19837 0 33500 -235.19837 -235.19837 -0.0834276 -0.1644491 -0.15269054 0.066856838 -235.19837 0 33600 -235.19837 -235.19837 0.0024193297 0.025264304 -0.00599232 -0.012013995 -235.19837 0 33700 -235.19837 -235.19837 0.013822207 -0.034760034 0.055961898 0.020264755 -235.19837 0 33800 -235.19837 -235.19837 0.00091829861 -0.0068388162 0.0035996762 0.0059940359 -235.19837 0 33900 -235.19837 -235.19837 0.00093264575 0.00082384159 0.0010230078 0.00095108785 -235.19837 0 34000 -235.19837 -235.19837 5.6304048e-06 -6.2997927e-05 8.5930113e-05 -6.0409717e-06 -235.19837 0 34040 -235.19837 -235.19837 2.3062598e-07 -6.4574475e-07 1.7064456e-06 -3.6882295e-07 -235.19837 0 Loop time of 0.688694 on 1 procs for 965 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196061134 -235.198370472 -235.198370472 Force two-norm initial, final = 1.07603 6.7756e-09 Force max component initial, final = 0.836372 3.66901e-09 Final line search alpha, max atom move = 1 3.66901e-09 Iterations, force evaluations = 965 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50697 | 0.50697 | 0.50697 | 0.0 | 73.61 Neigh | 0.079588 | 0.079588 | 0.079588 | 0.0 | 11.56 Comm | 0.02946 | 0.02946 | 0.02946 | 0.0 | 4.28 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.12 Other | | 0.07171 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 189 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 : 34040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34040 -235.19976 -235.19976 257.87971 201.81152 216.1015 355.7261 -235.19976 0 34100 -235.20147 -235.20147 11.854817 4.2368068 4.3936672 26.933978 -235.20147 0 34200 -235.20158 -235.20158 -0.20646698 0.92411155 -0.7615499 -0.7819626 -235.20158 0 34300 -235.20159 -235.20159 0.012316806 -0.068104538 0.0073752478 0.097679707 -235.20159 0 34400 -235.20159 -235.20159 0.11211357 0.16852578 0.038664839 0.12915009 -235.20159 0 34500 -235.20159 -235.20159 -0.01823592 -0.026081366 0.0096310096 -0.038257404 -235.20159 0 34600 -235.20159 -235.20159 0.022122027 -0.0030531786 0.050885808 0.018533453 -235.20159 0 34700 -235.20159 -235.20159 0.0002707812 0.0024951939 0.0010470153 -0.0027298656 -235.20159 0 34800 -235.20159 -235.20159 0.0018438926 0.00099565948 0.0049618623 -0.00042584397 -235.20159 0 34809 -235.20159 -235.20159 -0.0047035749 -0.0064211429 -0.0067930472 -0.0008965347 -235.20159 0 Loop time of 0.310139 on 1 procs for 769 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 = -235.19976496 -235.201591651 -235.201591651 Force two-norm initial, final = 0.998877 2.03218e-05 Force max component initial, final = 0.76494 1.46107e-05 Final line search alpha, max atom move = 1 1.46107e-05 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20096 | 0.20096 | 0.20096 | 0.0 | 64.80 Neigh | 0.054569 | 0.054569 | 0.054569 | 0.0 | 17.60 Comm | 0.01571 | 0.01571 | 0.01571 | 0.0 | 5.07 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.04 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.20 Other | | 0.03815 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 236 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34809 -235.20349 -235.20349 223.30217 179.42857 187.54214 302.9358 -235.20349 0 34900 -235.20462 -235.20462 -5.6798932 -4.7958869 -4.7925008 -7.451292 -235.20462 0 35000 -235.20473 -235.20473 2.9871154 1.1380758 1.1078568 6.7154135 -235.20473 0 35100 -235.20476 -235.20476 0.35569032 0.29633778 0.35279743 0.41793574 -235.20476 0 35200 -235.20476 -235.20476 0.010888987 0.049838225 0.02510895 -0.042280214 -235.20476 0 35300 -235.20476 -235.20476 0.014044777 -0.037803697 0.029982336 0.049955692 -235.20476 0 35400 -235.20476 -235.20476 0.013534059 -0.0020310525 0.024987383 0.017645847 -235.20476 0 35500 -235.20476 -235.20476 0.0064940687 -0.0045371771 0.010421 0.013598384 -235.20476 0 35600 -235.20476 -235.20476 2.8326117e-06 6.4148075e-05 -9.419486e-05 3.854462e-05 -235.20476 0 35700 -235.20476 -235.20476 -3.2582399e-06 1.0569363e-05 -2.395407e-05 3.6099876e-06 -235.20476 0 35725 -235.20476 -235.20476 3.1051144e-08 -2.1889461e-07 -1.4999172e-07 4.6203976e-07 -235.20476 0 Loop time of 0.393121 on 1 procs for 916 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203487185 -235.204757493 -235.204757493 Force two-norm initial, final = 0.861546 1.36151e-09 Force max component initial, final = 0.651642 9.94033e-10 Final line search alpha, max atom move = 1 9.94033e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24458 | 0.24458 | 0.24458 | 0.0 | 62.22 Neigh | 0.080653 | 0.080653 | 0.080653 | 0.0 | 20.52 Comm | 0.0204 | 0.0204 | 0.0204 | 0.0 | 5.19 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.04 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.19 Other | | 0.0466 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 352 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35725 -235.20675 -235.20675 173.56337 142.32548 146.73237 231.63226 -235.20675 0 35800 -235.20733 -235.20733 -4.9618737 -12.27003 -12.249178 9.6335863 -235.20733 0 35900 -235.20746 -235.20746 -0.28552868 -0.59965492 0.031470657 -0.28840178 -235.20746 0 36000 -235.20747 -235.20747 -6.2678502 -7.8716428 -6.9659088 -3.965999 -235.20747 0 36100 -235.20747 -235.20747 0.037481544 0.034407512 0.044553673 0.033483447 -235.20747 0 36200 -235.20747 -235.20747 -0.00020645948 -0.00038317845 -0.00076418082 0.00052798083 -235.20747 0 36251 -235.20747 -235.20747 0.00019949345 0.00011111434 7.5272385e-05 0.00041209362 -235.20747 0 Loop time of 0.42199 on 1 procs for 526 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206751795 -235.207465873 -235.207465873 Force two-norm initial, final = 0.667248 9.4183e-07 Force max component initial, final = 0.498408 8.86826e-07 Final line search alpha, max atom move = 1 8.86826e-07 Iterations, force evaluations = 526 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24539 | 0.24539 | 0.24539 | 0.0 | 58.15 Neigh | 0.085789 | 0.085789 | 0.085789 | 0.0 | 20.33 Comm | 0.012818 | 0.012818 | 0.012818 | 0.0 | 3.04 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.10 Other | | 0.07747 | | | 18.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 235 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36251 -235.20899 -235.20899 109.00319 92.478584 91.136954 143.39404 -235.20899 0 36300 -235.20919 -235.20919 -5.7510606 -4.8209557 -4.8188396 -7.6133867 -235.20919 0 36400 -235.20925 -235.20925 -0.11572115 -0.2180101 -0.21785496 0.088701632 -235.20925 0 36500 -235.20926 -235.20926 -0.059361613 -0.047328182 -0.06906885 -0.061687807 -235.20926 0 36600 -235.20926 -235.20926 -0.0049893091 -0.014360172 -0.0085664966 0.0079587414 -235.20926 0 36700 -235.20926 -235.20926 -0.0033631353 0.00012401579 -0.0069548817 -0.0032585401 -235.20926 0 36800 -235.20926 -235.20926 -0.036343698 -0.013733631 -0.058978476 -0.036318988 -235.20926 0 36900 -235.20926 -235.20926 -0.00068412933 -1.5784695e-05 -0.0011706856 -0.00086591764 -235.20926 0 37000 -235.20926 -235.20926 -0.0048179518 -0.0024548918 -0.0067458287 -0.0052531351 -235.20926 0 37100 -235.20926 -235.20926 0.00025103522 0.0014028422 -0.0010070493 0.00035731277 -235.20926 0 37200 -235.20926 -235.20926 2.7497881e-05 3.2710571e-05 -0.00051348145 0.00056326453 -235.20926 0 37300 -235.20926 -235.20926 -0.00058904248 -0.00091793333 -0.00064331332 -0.00020588079 -235.20926 0 37308 -235.20926 -235.20926 4.7293922e-07 1.7357659e-05 2.2013411e-05 -3.7952252e-05 -235.20926 0 Loop time of 0.462664 on 1 procs for 1057 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.208985126 -235.209257301 -235.209257301 Force two-norm initial, final = 0.41789 3.63312e-07 Force max component initial, final = 0.308614 1.03054e-07 Final line search alpha, max atom move = 0.5 5.15268e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31815 | 0.31815 | 0.31815 | 0.0 | 68.77 Neigh | 0.072669 | 0.072669 | 0.072669 | 0.0 | 15.71 Comm | 0.018913 | 0.018913 | 0.018913 | 0.0 | 4.09 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.04 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.20 Other | | 0.05186 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8412 ave 8412 max 8412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8412 Ave neighs/atom = 72.5172 Neighbor list builds = 214 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 : 37308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37308 -235.20946 -235.20946 13.428292 11.582297 11.104695 17.597884 -235.20946 0 37400 -235.20947 -235.20947 0.05027251 0.13211777 0.19283695 -0.17413719 -235.20947 0 37500 -235.20947 -235.20947 0.053275773 -0.10491865 0.16569975 0.099046219 -235.20947 0 37600 -235.20947 -235.20947 0.020254974 0.041391521 -0.03560633 0.054979731 -235.20947 0 37700 -235.20947 -235.20947 0.00054413365 0.0013667626 0.0029240153 -0.0026583769 -235.20947 0 37800 -235.20947 -235.20947 0.00027199058 0.0001727824 2.5403885e-05 0.00061778545 -235.20947 0 37900 -235.20947 -235.20947 2.583327e-08 5.8182603e-08 -6.4380477e-08 8.3697685e-08 -235.20947 0 38000 -235.20947 -235.20947 2.5015929e-09 1.6800553e-10 2.2456873e-09 5.0910859e-09 -235.20947 0 38021 -235.20947 -235.20947 -3.52683e-09 -8.5436822e-09 -2.1887091e-09 1.5190147e-10 -235.20947 0 Loop time of 0.221538 on 1 procs for 713 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.209463107 -235.209467191 -235.209467191 Force two-norm initial, final = 0.0514579 2.21637e-11 Force max component initial, final = 0.0378798 1.83906e-11 Final line search alpha, max atom move = 1 1.83906e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17699 | 0.17699 | 0.17699 | 0.0 | 79.89 Neigh | 0.0021052 | 0.0021052 | 0.0021052 | 0.0 | 0.95 Comm | 0.009598 | 0.009598 | 0.009598 | 0.0 | 4.33 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.05 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.25 Other | | 0.03218 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38021 -235.20788 -235.20788 -90.611347 -78.233298 -75.703352 -117.89739 -235.20788 0 38100 -235.20806 -235.20806 -0.32798408 0.038952974 -0.045821354 -0.97708385 -235.20806 0 38200 -235.20806 -235.20806 0.011931342 -0.0049548269 -0.021415694 0.062164546 -235.20806 0 38300 -235.20806 -235.20806 0.0029119373 -0.020935896 -0.0039319578 0.033603666 -235.20806 0 38400 -235.20806 -235.20806 0.041087803 0.09032718 0.057856881 -0.02492065 -235.20806 0 38476 -235.20806 -235.20806 0.0055785269 -0.012100604 0.0059161689 0.022920016 -235.20806 0 Loop time of 0.167697 on 1 procs for 455 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207881933 -235.208059533 -235.208059533 Force two-norm initial, final = 0.346687 5.80903e-05 Force max component initial, final = 0.253781 4.93329e-05 Final line search alpha, max atom move = 1 4.93329e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12524 | 0.12524 | 0.12524 | 0.0 | 74.68 Neigh | 0.010694 | 0.010694 | 0.010694 | 0.0 | 6.38 Comm | 0.0075998 | 0.0075998 | 0.0075998 | 0.0 | 4.53 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.04 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.24 Other | | 0.02369 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38476 -235.20494 -235.20494 -166.35255 -138.75406 -143.41683 -216.88675 -235.20494 0 38500 -235.20546 -235.20546 1.9071886 -3.5589731 4.4072291 4.8733097 -235.20546 0 38600 -235.20552 -235.20552 1.9381403 2.5221489 0.93542663 2.3568454 -235.20552 0 38700 -235.20552 -235.20552 -0.12758368 -0.12298745 -0.13270497 -0.12705861 -235.20552 0 38800 -235.20552 -235.20552 -0.0030989395 -0.004742096 -0.0070352907 0.0024805683 -235.20552 0 38882 -235.20552 -235.20552 -0.0045198116 -0.015511323 0.0027848501 -0.00083296216 -235.20552 0 Loop time of 0.144861 on 1 procs for 406 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 = -235.204936009 -235.205521354 -235.205521354 Force two-norm initial, final = 0.636472 4.50347e-05 Force max component initial, final = 0.466808 3.33798e-05 Final line search alpha, max atom move = 1 3.33798e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10518 | 0.10518 | 0.10518 | 0.0 | 72.61 Neigh | 0.012787 | 0.012787 | 0.012787 | 0.0 | 8.83 Comm | 0.0068259 | 0.0068259 | 0.0068259 | 0.0 | 4.71 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.04 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.21 Other | | 0.0197 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 38882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38882 -235.20133 -235.20133 -224.44459 -184.48629 -193.64861 -295.19888 -235.20133 0 38900 -235.20224 -235.20224 15.026167 16.415945 16.120828 12.541727 -235.20224 0 39000 -235.20243 -235.20243 0.97801444 0.53746261 1.4240186 0.97256215 -235.20243 0 39100 -235.20244 -235.20244 -0.27502728 -0.4046877 -0.16388696 -0.25650717 -235.20244 0 39200 -235.20244 -235.20244 -0.06963254 -0.34763748 0.35190992 -0.21317006 -235.20244 0 39300 -235.20244 -235.20244 0.012989867 -0.025237774 0.091654464 -0.027447089 -235.20244 0 39400 -235.20244 -235.20244 0.00063795766 -0.0011641694 -0.0073456601 0.010423702 -235.20244 0 39500 -235.20244 -235.20244 -0.00015467857 -0.0026900873 0.0045011353 -0.0022750837 -235.20244 0 39600 -235.20244 -235.20244 -5.8738261e-05 -0.00047444909 -0.00015611032 0.00045434462 -235.20244 0 39700 -235.20244 -235.20244 -0.00011363387 -9.4328822e-05 -0.00012495774 -0.00012161503 -235.20244 0 39800 -235.20244 -235.20244 -1.5115896e-06 2.1452473e-05 -1.2595579e-10 -2.5987116e-05 -235.20244 0 39900 -235.20244 -235.20244 -2.4280496e-08 -6.6693339e-08 -4.5189873e-08 3.9041725e-08 -235.20244 0 39905 -235.20244 -235.20244 1.5849719e-08 -2.107912e-08 -9.7807502e-08 1.6643578e-07 -235.20244 0 Loop time of 0.48496 on 1 procs for 1023 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201325172 -235.202442778 -235.202442778 Force two-norm initial, final = 0.860138 5.60006e-10 Force max component initial, final = 0.635228 3.58096e-10 Final line search alpha, max atom move = 1 3.58096e-10 Iterations, force evaluations = 1023 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31103 | 0.31103 | 0.31103 | 0.0 | 64.13 Neigh | 0.053167 | 0.053167 | 0.053167 | 0.0 | 10.96 Comm | 0.05725 | 0.05725 | 0.05725 | 0.0 | 11.81 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.04 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.18 Other | | 0.06241 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 104 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 : 39905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39905 -235.19754 -235.19754 -264.5776 -212.7527 -229.83066 -351.14945 -235.19754 0 40000 -235.19911 -235.19911 -6.5349483 1.5720385 1.9802554 -23.157139 -235.19911 0 40100 -235.19919 -235.19919 -5.7207836 -6.1379785 -7.8815314 -3.1428409 -235.19919 0 40200 -235.19919 -235.19919 0.34345608 -0.0080169974 -0.40618604 1.4445713 -235.19919 0 40300 -235.19919 -235.19919 0.04378437 0.042174254 0.042347899 0.046830958 -235.19919 0 40400 -235.19919 -235.19919 0.019646775 0.033313582 0.0042990496 0.021327692 -235.19919 0 40500 -235.19919 -235.19919 0.004944599 0.012276329 -0.0059223415 0.0084798099 -235.19919 0 40600 -235.19919 -235.19919 0.012863985 0.0093600756 0.012027311 0.01720457 -235.19919 0 40671 -235.19919 -235.19919 -6.5733078e-07 -2.6202577e-06 1.9302325e-06 -1.2819672e-06 -235.19919 0 Loop time of 0.303169 on 1 procs for 766 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.197538337 -235.199192655 -235.199192655 Force two-norm initial, final = 1.01576 6.85124e-08 Force max component initial, final = 0.755416 1.58185e-08 Final line search alpha, max atom move = 0.5 7.90924e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20002 | 0.20002 | 0.20002 | 0.0 | 65.98 Neigh | 0.048688 | 0.048688 | 0.048688 | 0.0 | 16.06 Comm | 0.015343 | 0.015343 | 0.015343 | 0.0 | 5.06 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.05 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.22 Other | | 0.03831 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 214 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40671 -235.19413 -235.19413 -281.99814 -218.93799 -247.02788 -380.02856 -235.19413 0 40700 -235.19581 -235.19581 8.1992411 6.2246646 6.3345226 12.038536 -235.19581 0 40800 -235.19594 -235.19594 -10.041824 -12.650327 -12.871552 -4.6035922 -235.19594 0 40900 -235.196 -235.196 -3.2444979 -0.027429402 0.16033014 -9.8663944 -235.196 0 41000 -235.19604 -235.19604 5.7706048 3.4872778 3.3804653 10.444071 -235.19604 0 41100 -235.1962 -235.1962 0.93687583 -0.1292156 -0.26790656 3.2077496 -235.1962 0 41200 -235.19623 -235.19623 0.090734562 -0.12544705 0.11289061 0.28476013 -235.19623 0 41300 -235.19623 -235.19623 -0.09656625 -0.072224656 -0.21141719 -0.0060568992 -235.19623 0 41400 -235.19623 -235.19623 0.0013479619 0.029951407 -0.0053468189 -0.020560702 -235.19623 0 41500 -235.19623 -235.19623 0.013985781 -0.0028623091 0.0063540092 0.038465643 -235.19623 0 41600 -235.19623 -235.19623 -0.0010095426 -0.0021700892 0.005550918 -0.0064094566 -235.19623 0 41632 -235.19623 -235.19623 6.9816431e-05 0.00016306743 -0.0013649075 0.0014112894 -235.19623 0 Loop time of 0.968606 on 1 procs for 961 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194125748 -235.196226476 -235.196226476 Force two-norm initial, final = 1.08641 4.3294e-06 Force max component initial, final = 0.817274 3.03472e-06 Final line search alpha, max atom move = 1 3.03472e-06 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50476 | 0.50476 | 0.50476 | 0.0 | 52.11 Neigh | 0.30083 | 0.30083 | 0.30083 | 0.0 | 31.06 Comm | 0.062896 | 0.062896 | 0.062896 | 0.0 | 6.49 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.09 Other | | 0.09905 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 778 Dangerous builds = 751 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41632 -235.19175 -235.19175 -275.79723 -201.3644 -244.45083 -381.57648 -235.19175 0 41700 -235.19306 -235.19306 23.216159 30.823648 32.26262 6.5622094 -235.19306 0 41800 -235.19357 -235.19357 -16.070166 -14.711645 -14.686809 -18.812045 -235.19357 0 41900 -235.19375 -235.19375 -3.9484741 -9.3459146 -10.115327 7.6158196 -235.19375 0 42000 -235.19395 -235.19395 -5.8853765 -7.1325314 -7.3850378 -3.1385604 -235.19395 0 42100 -235.19404 -235.19404 -0.24653853 -7.8601066 -9.3649066 16.485398 -235.19404 0 42200 -235.19411 -235.19411 -0.18799785 -0.97698444 1.2483395 -0.83534858 -235.19411 0 42300 -235.19411 -235.19411 -0.097048602 -0.12497843 -0.041469034 -0.12469834 -235.19411 0 42400 -235.19411 -235.19411 0.10203267 0.064549892 0.098014425 0.1435337 -235.19411 0 42500 -235.19411 -235.19411 0.028723525 0.020848138 0.021033218 0.04428922 -235.19411 0 42600 -235.19411 -235.19411 0.00063762706 0.003728287 -0.00046036715 -0.0013550387 -235.19411 0 42693 -235.19411 -235.19411 3.4859967e-06 1.9212215e-05 -1.0590805e-05 1.8365805e-06 -235.19411 0 Loop time of 0.784387 on 1 procs for 1061 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.191751457 -235.194110665 -235.194110665 Force two-norm initial, final = 1.07008 4.29186e-07 Force max component initial, final = 0.820307 1.12578e-07 Final line search alpha, max atom move = 0.5 5.62889e-08 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43122 | 0.43122 | 0.43122 | 0.0 | 54.98 Neigh | 0.25251 | 0.25251 | 0.25251 | 0.0 | 32.19 Comm | 0.031867 | 0.031867 | 0.031867 | 0.0 | 4.06 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.11 Other | | 0.06777 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 905 Dangerous builds = 860 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42693 -235.19116 -235.19116 -245.71041 -159.52598 -220.96172 -356.64353 -235.19116 0 42700 -235.19155 -235.19155 -9.2283607 20.252779 15.376803 -63.314663 -235.19155 0 42800 -235.19324 -235.19324 -4.72613 -9.8010053 -11.028257 6.6508721 -235.19324 0 42900 -235.19335 -235.19335 6.1575121 8.578731 9.2674446 0.62636075 -235.19335 0 43000 -235.19342 -235.19342 -7.5402352 -6.9313054 -6.9243515 -8.7650488 -235.19342 0 43100 -235.19346 -235.19346 -2.1103625 -4.9049887 -5.5607241 4.1346251 -235.19346 0 43200 -235.19349 -235.19349 3.4801765 4.6101936 4.9346939 0.8956421 -235.19349 0 43300 -235.19367 -235.19367 -0.076730339 -6.1567342 6.3377746 -0.4112315 -235.19367 0 43400 -235.1937 -235.1937 -0.16932951 0.053236951 -0.047990494 -0.513235 -235.1937 0 43500 -235.19371 -235.19371 0.034034966 -0.044050079 0.024222186 0.12193279 -235.19371 0 43600 -235.19371 -235.19371 0.003792794 0.00095110073 0.0048286406 0.0055986407 -235.19371 0 43700 -235.19371 -235.19371 0.00039430643 7.1776947e-05 -9.0658577e-05 0.0012018009 -235.19371 0 43766 -235.19371 -235.19371 -3.8260684e-07 1.7638653e-06 1.2769903e-07 -3.0393848e-06 -235.19371 0 Loop time of 0.716169 on 1 procs for 1073 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.191160508 -235.19370715 -235.19370715 Force two-norm initial, final = 0.968619 1.01233e-07 Force max component initial, final = 0.766421 2.22513e-08 Final line search alpha, max atom move = 0.5 1.11256e-08 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35159 | 0.35159 | 0.35159 | 0.0 | 49.09 Neigh | 0.23063 | 0.23063 | 0.23063 | 0.0 | 32.20 Comm | 0.062806 | 0.062806 | 0.062806 | 0.0 | 8.77 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.13 Other | | 0.07005 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 1025 Dangerous builds = 933 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43766 -235.19932 -235.19932 -302.97067 -172.02544 -233.50291 -503.38367 -235.19932 0 43800 -235.20275 -235.20275 -36.071977 -74.173998 -86.654627 52.612694 -235.20275 0 43900 -235.20743 -235.20743 40.32151 53.864364 59.095547 8.0046193 -235.20743 0 44000 -235.20963 -235.20963 -38.739444 -35.548209 -35.38838 -45.281744 -235.20963 0 44100 -235.21068 -235.21068 -10.230063 -22.005335 -25.290719 16.605866 -235.21068 0 44200 -235.21256 -235.21256 3.550103 3.241593 3.2069714 4.2017446 -235.21256 0 44300 -235.21283 -235.21283 -2.0797533 -3.8646357 -4.0717505 1.6971262 -235.21283 0 44400 -235.21293 -235.21293 0.96349456 0.034004552 1.4184529 1.4380262 -235.21293 0 44500 -235.21295 -235.21295 0.49201578 0.59211362 0.27139045 0.61254326 -235.21295 0 44600 -235.2132 -235.2132 -47.227492 -33.717565 -1.0426946 -106.92222 -235.2132 0 44700 -235.21661 -235.21661 -7.0075827 0.69511389 3.8168041 -25.534666 -235.21661 0 44800 -235.21685 -235.21685 7.9186035 5.2175598 4.1916843 14.346566 -235.21685 0 44900 -235.22011 -235.22011 1.5721842 -0.66123663 -3.3123642 8.6901535 -235.22011 0 45000 -235.22041 -235.22041 3.3211805 15.409492 -9.3428104 3.8968598 -235.22041 0 45100 -235.22052 -235.22052 3.1378192 2.6630298 2.956708 3.7937197 -235.22052 0 45200 -235.22053 -235.22053 0.43848148 1.1647664 -1.0956449 1.2463229 -235.22053 0 45300 -235.22054 -235.22054 -0.28446887 -0.44766857 0.022292347 -0.4280304 -235.22054 0 45400 -235.22054 -235.22054 -0.14335199 -0.32579432 -0.12572819 0.021466532 -235.22054 0 45500 -235.22054 -235.22054 -0.14372122 -0.23032262 -0.01167735 -0.18916369 -235.22054 0 45600 -235.22054 -235.22054 0.12796223 0.1027894 0.20789529 0.073201998 -235.22054 0 45700 -235.22054 -235.22054 0.051913348 0.12834416 -0.031941743 0.059337624 -235.22054 0 45800 -235.22054 -235.22054 0.010587586 0.016397649 0.0010297095 0.014335398 -235.22054 0 45900 -235.22054 -235.22054 0.0086372448 0.0081739681 0.0059968999 0.011740866 -235.22054 0 46000 -235.22054 -235.22054 1.0698857e-05 0.0001196246 -9.7458018e-05 9.9299904e-06 -235.22054 0 46077 -235.22054 -235.22054 -1.5008111e-06 2.9774766e-07 -3.0323405e-06 -1.7678404e-06 -235.22054 0 Loop time of 2.04111 on 1 procs for 2311 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199321643 -235.220537614 -235.220537614 Force two-norm initial, final = 1.25953 1.50583e-08 Force max component initial, final = 1.08135 6.51465e-09 Final line search alpha, max atom move = 1 6.51465e-09 Iterations, force evaluations = 2311 4622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1584 | 1.1584 | 1.1584 | 0.0 | 56.75 Neigh | 0.54151 | 0.54151 | 0.54151 | 0.0 | 26.53 Comm | 0.11279 | 0.11279 | 0.11279 | 0.0 | 5.53 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.02 Modify | 0.0020907 | 0.0020907 | 0.0020907 | 0.0 | 0.10 Other | | 0.2259 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8300 ave 8300 max 8300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8300 Ave neighs/atom = 71.5517 Neighbor list builds = 1593 Dangerous builds = 1376 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46077 -235.24458 -235.24458 -237.78645 -130.97584 -184.11433 -398.26918 -235.24458 0 46100 -235.24619 -235.24619 43.061505 30.686594 24.117086 74.380834 -235.24619 0 46200 -235.24899 -235.24899 -44.715187 -54.678172 -63.333003 -16.134386 -235.24899 0 46300 -235.25073 -235.25073 -19.306587 -7.3903683 0.85035652 -51.37975 -235.25073 0 46400 -235.25225 -235.25225 25.464505 18.580205 14.103052 43.710258 -235.25225 0 46500 -235.26525 -235.26525 -8.9074125 -15.911171 -20.059719 9.2486528 -235.26525 0 46600 -235.26643 -235.26643 -3.561748 -9.6075566 -12.427898 11.35021 -235.26643 0 46700 -235.26664 -235.26664 -9.9221967 -6.67712 -5.1262259 -17.963244 -235.26664 0 46800 -235.26735 -235.26735 -5.1655967 -5.2365813 -5.3700033 -4.8902054 -235.26735 0 46900 -235.26768 -235.26768 5.4670844 6.0066037 6.4236738 3.9709756 -235.26768 0 47000 -235.26769 -235.26769 0.64578902 0.4063644 0.67057698 0.86042566 -235.26769 0 47100 -235.26769 -235.26769 0.0096238422 0.022721966 0.031696127 -0.025546567 -235.26769 0 47200 -235.26769 -235.26769 0.033769267 0.026881693 -0.0015865059 0.076012615 -235.26769 0 47300 -235.26769 -235.26769 0.11768942 0.10992142 0.19051314 0.052633716 -235.26769 0 47400 -235.26769 -235.26769 0.0064059372 0.0063465084 0.0056120035 0.0072592996 -235.26769 0 47500 -235.26769 -235.26769 0.018948248 0.014671604 0.025207806 0.016965334 -235.26769 0 47600 -235.26769 -235.26769 0.00010129212 0.00041635808 0.00026994819 -0.00038242992 -235.26769 0 47700 -235.26769 -235.26769 -2.6309923e-06 5.4259143e-05 -2.9050065e-05 -3.3102056e-05 -235.26769 0 47750 -235.26769 -235.26769 1.3627886e-05 -1.0903193e-05 1.7695353e-05 3.4091498e-05 -235.26769 0 Loop time of 1.62778 on 1 procs for 1673 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.244578909 -235.267690426 -235.267690426 Force two-norm initial, final = 0.99157 8.7536e-08 Force max component initial, final = 0.855239 7.33178e-08 Final line search alpha, max atom move = 1 7.33178e-08 Iterations, force evaluations = 1673 3345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88154 | 0.88154 | 0.88154 | 0.0 | 54.16 Neigh | 0.53289 | 0.53289 | 0.53289 | 0.0 | 32.74 Comm | 0.050357 | 0.050357 | 0.050357 | 0.0 | 3.09 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.02 Modify | 0.017159 | 0.017159 | 0.017159 | 0.0 | 1.05 Other | | 0.1455 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1261 Dangerous builds = 1115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47750 -235.32613 -235.32613 -162.14085 -32.00634 -92.483953 -361.93225 -235.32613 0 47800 -235.32882 -235.32882 -35.856744 -43.25426 -50.559983 -13.75599 -235.32882 0 47900 -235.32983 -235.32983 -6.4943343 -1.8982083 1.9371274 -19.521922 -235.32983 0 48000 -235.32999 -235.32999 5.6511301 2.258471 -0.55743871 15.252358 -235.32999 0 48100 -235.33007 -235.33007 -6.1533523 -7.623541 -9.1363921 -1.7001239 -235.33007 0 48200 -235.3303 -235.3303 -0.31890607 -1.2315311 -2.4963081 2.7711209 -235.3303 0 48300 -235.33033 -235.33033 0.039690621 1.1929467 1.0868024 -2.1606773 -235.33033 0 48400 -235.33033 -235.33033 0.053635447 0.046199681 0.14973551 -0.035028847 -235.33033 0 48500 -235.33033 -235.33033 0.02303143 0.01749565 0.037009365 0.014589276 -235.33033 0 48600 -235.33033 -235.33033 -0.00031673688 -0.00049952619 -0.00012096714 -0.00032971731 -235.33033 0 48700 -235.33033 -235.33033 -8.4028997e-09 4.8379809e-09 -2.1517975e-09 -2.7894882e-08 -235.33033 0 48728 -235.33033 -235.33033 -7.2230607e-08 -1.4359654e-08 -4.6518667e-08 -1.558135e-07 -235.33033 0 Loop time of 0.522692 on 1 procs for 978 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.326130037 -235.330334076 -235.330334076 Force two-norm initial, final = 0.81661 3.50693e-10 Force max component initial, final = 0.776386 3.34381e-10 Final line search alpha, max atom move = 1 3.34381e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28642 | 0.28642 | 0.28642 | 0.0 | 54.80 Neigh | 0.15593 | 0.15593 | 0.15593 | 0.0 | 29.83 Comm | 0.028442 | 0.028442 | 0.028442 | 0.0 | 5.44 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.04 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.16 Other | | 0.05085 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 697 Dangerous builds = 597 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48728 -235.38162 -235.38162 -122.53047 -44.377475 -51.921472 -271.29248 -235.38162 0 48800 -235.38334 -235.38334 -5.5490305 -0.75333597 3.6382492 -19.532005 -235.38334 0 48900 -235.38362 -235.38362 13.683631 12.151451 11.185462 17.71398 -235.38362 0 49000 -235.38384 -235.38384 0.83735196 0.74618494 0.73430975 1.0315612 -235.38384 0 49100 -235.38385 -235.38385 0.057941003 1.2140689 0.64919966 -1.6894456 -235.38385 0 49200 -235.38385 -235.38385 0.29758786 -0.35999893 1.0488169 0.20394558 -235.38385 0 49300 -235.38385 -235.38385 0.017116463 0.13663786 -0.0042042319 -0.081084239 -235.38385 0 49400 -235.38385 -235.38385 0.0010642866 -0.0014202799 0.0040773422 0.00053579757 -235.38385 0 49500 -235.38385 -235.38385 -1.0731772e-07 -1.2756751e-06 -1.9393593e-05 2.0347315e-05 -235.38385 0 49600 -235.38385 -235.38385 1.2018042e-06 1.1819465e-06 1.2885422e-06 1.1349238e-06 -235.38385 0 49700 -235.38385 -235.38385 7.5961567e-07 6.2061584e-07 6.6256239e-07 9.9566877e-07 -235.38385 0 49740 -235.38385 -235.38385 3.3083377e-10 -1.0708095e-08 3.0915095e-08 -1.9214499e-08 -235.38385 0 Loop time of 0.944108 on 1 procs for 1012 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381623146 -235.383854257 -235.383854257 Force two-norm initial, final = 0.608819 9.37094e-11 Force max component initial, final = 0.581786 6.62758e-11 Final line search alpha, max atom move = 1 6.62758e-11 Iterations, force evaluations = 1012 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54515 | 0.54515 | 0.54515 | 0.0 | 57.74 Neigh | 0.17387 | 0.17387 | 0.17387 | 0.0 | 18.42 Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 3.72 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.09 Other | | 0.1889 | | | 20.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 426 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49740 -235.42168 -235.42168 -109.12996 -79.171579 -25.138856 -223.07944 -235.42168 0 49800 -235.42287 -235.42287 -6.8535411 1.3609106 7.5254335 -29.446968 -235.42287 0 49900 -235.42328 -235.42328 -4.0654007 -2.0330587 -0.46436233 -9.6987812 -235.42328 0 50000 -235.42339 -235.42339 -1.9126477 -2.5713828 -2.4333694 -0.73319098 -235.42339 0 50100 -235.42341 -235.42341 0.0018287829 -0.032665721 0.041378957 -0.0032268868 -235.42341 0 50200 -235.42341 -235.42341 -0.060622384 -0.060108904 -0.059659491 -0.062098758 -235.42341 0 50300 -235.42341 -235.42341 0.00064822153 0.0028897018 -0.001489925 0.00054488781 -235.42341 0 50400 -235.42341 -235.42341 8.6740145e-05 0.00019060135 1.664761e-05 5.2971471e-05 -235.42341 0 50416 -235.42341 -235.42341 3.5300199e-05 -6.777829e-05 7.9789355e-05 9.3889533e-05 -235.42341 0 Loop time of 0.568628 on 1 procs for 676 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.421682461 -235.423408363 -235.423408363 Force two-norm initial, final = 0.517949 4.32365e-07 Force max component initial, final = 0.478294 2.0136e-07 Final line search alpha, max atom move = 1 2.0136e-07 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32112 | 0.32112 | 0.32112 | 0.0 | 56.47 Neigh | 0.16887 | 0.16887 | 0.16887 | 0.0 | 29.70 Comm | 0.041301 | 0.041301 | 0.041301 | 0.0 | 7.26 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.11 Other | | 0.03661 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 366 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50416 -235.44851 -235.44851 -77.531434 -64.083084 5.0780303 -173.58925 -235.44851 0 50500 -235.45005 -235.45005 -0.14238392 0.28190857 0.58181875 -1.2908791 -235.45005 0 50600 -235.45008 -235.45008 -0.10682853 -0.46010962 0.10121437 0.038409658 -235.45008 0 50700 -235.45008 -235.45008 0.03901952 -0.00065493514 -0.072430261 0.19014376 -235.45008 0 50800 -235.45008 -235.45008 -0.070138475 -0.21157013 -0.12828011 0.12943482 -235.45008 0 50900 -235.45008 -235.45008 -0.0094241426 -0.013168079 -0.023392578 0.0082882288 -235.45008 0 51000 -235.45008 -235.45008 -0.0012086335 -0.0019704055 0.00045053359 -0.0021060285 -235.45008 0 51100 -235.45008 -235.45008 0.0026747002 0.0049015098 0.0040618231 -0.00093923226 -235.45008 0 51200 -235.45008 -235.45008 1.5129857e-06 1.4150685e-06 1.5123362e-06 1.6115523e-06 -235.45008 0 51223 -235.45008 -235.45008 9.6860461e-08 3.4305792e-07 -1.2429644e-07 7.1819909e-08 -235.45008 0 Loop time of 0.304281 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.448512743 -235.450082889 -235.450082889 Force two-norm initial, final = 0.404673 3.16815e-09 Force max component initial, final = 0.372114 9.2412e-10 Final line search alpha, max atom move = 0.5 4.6206e-10 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21527 | 0.21527 | 0.21527 | 0.0 | 70.75 Neigh | 0.033218 | 0.033218 | 0.033218 | 0.0 | 10.92 Comm | 0.014443 | 0.014443 | 0.014443 | 0.0 | 4.75 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.05 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.22 Other | | 0.04055 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8450 ave 8450 max 8450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8450 Ave neighs/atom = 72.8448 Neighbor list builds = 132 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 : 51223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51223 -235.4649 -235.4649 -62.037725 -52.350803 13.575258 -147.33763 -235.4649 0 51300 -235.46673 -235.46673 -0.74025382 -2.7431864 0.59985559 -0.077430608 -235.46673 0 51400 -235.46675 -235.46675 0.42523462 0.042922818 -0.60047326 1.8332543 -235.46675 0 51500 -235.46675 -235.46675 -0.40300298 -0.333106 -0.40857021 -0.46733273 -235.46675 0 51600 -235.46675 -235.46675 -0.030817099 -0.034620849 -0.0026203362 -0.055210111 -235.46675 0 51700 -235.46675 -235.46675 1.5742592e-05 0.000167829 0.00018849468 -0.0003090959 -235.46675 0 51707 -235.46675 -235.46675 1.5469633e-06 1.643813e-06 8.5731323e-07 2.1397638e-06 -235.46675 0 Loop time of 0.185381 on 1 procs for 484 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.464902303 -235.466746039 -235.466746039 Force two-norm initial, final = 0.3449 2.777e-07 Force max component initial, final = 0.315801 9.60905e-08 Final line search alpha, max atom move = 0.5 4.80452e-08 Iterations, force evaluations = 484 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12736 | 0.12736 | 0.12736 | 0.0 | 68.70 Neigh | 0.024503 | 0.024503 | 0.024503 | 0.0 | 13.22 Comm | 0.0090344 | 0.0090344 | 0.0090344 | 0.0 | 4.87 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.04 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.23 Other | | 0.02399 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8450 ave 8450 max 8450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8450 Ave neighs/atom = 72.8448 Neighbor list builds = 120 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 : 51707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51707 -235.47477 -235.47477 -49.504892 -41.216746 13.123538 -120.42147 -235.47477 0 51800 -235.47647 -235.47647 -0.72734985 1.9185474 2.590967 -6.6915639 -235.47647 0 51900 -235.47662 -235.47662 0.10716738 0.029093145 0.43321328 -0.14080429 -235.47662 0 52000 -235.47663 -235.47663 0.92090544 0.98973729 0.7273274 1.0456516 -235.47663 0 52100 -235.47663 -235.47663 0.0023409114 -0.003452322 -0.0071135879 0.017588644 -235.47663 0 52200 -235.47663 -235.47663 5.805861e-06 6.3910159e-05 -1.6412258e-05 -3.0080318e-05 -235.47663 0 52300 -235.47663 -235.47663 -2.0681221e-08 -1.6946787e-08 -4.5154179e-09 -4.058146e-08 -235.47663 0 52338 -235.47663 -235.47663 -6.338275e-09 -7.4120265e-09 -5.6401042e-09 -5.9626944e-09 -235.47663 0 Loop time of 0.294623 on 1 procs for 631 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474769624 -235.476630367 -235.476630367 Force two-norm initial, final = 0.28231 2.50509e-11 Force max component initial, final = 0.258079 1.58812e-11 Final line search alpha, max atom move = 1 1.58812e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17992 | 0.17992 | 0.17992 | 0.0 | 61.07 Neigh | 0.063958 | 0.063958 | 0.063958 | 0.0 | 21.71 Comm | 0.01543 | 0.01543 | 0.01543 | 0.0 | 5.24 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.05 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.18 Other | | 0.03462 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8450 ave 8450 max 8450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8450 Ave neighs/atom = 72.8448 Neighbor list builds = 292 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52338 -235.47952 -235.47952 -21.774847 -30.22526 17.758391 -52.857672 -235.47952 0 52400 -235.47989 -235.47989 0.26526557 -0.26773511 0.46113306 0.60239875 -235.47989 0 52500 -235.4799 -235.4799 -0.080039103 0.11006228 0.028067883 -0.37824747 -235.4799 0 52600 -235.4799 -235.4799 0.016547814 -0.037053368 0.11435827 -0.027661456 -235.4799 0 52700 -235.4799 -235.4799 0.00076295804 0.00090072762 0.00086343919 0.00052470732 -235.4799 0 52741 -235.4799 -235.4799 7.0790718e-05 6.8673545e-05 7.1626999e-05 7.2071611e-05 -235.4799 0 Loop time of 0.161149 on 1 procs for 403 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.479523839 -235.479900252 -235.479900252 Force two-norm initial, final = 0.139253 3.75507e-07 Force max component initial, final = 0.113266 1.54469e-07 Final line search alpha, max atom move = 0.5 7.72347e-08 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10833 | 0.10833 | 0.10833 | 0.0 | 67.22 Neigh | 0.024262 | 0.024262 | 0.024262 | 0.0 | 15.06 Comm | 0.0078833 | 0.0078833 | 0.0078833 | 0.0 | 4.89 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.05 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.21 Other | | 0.02025 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 102 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 : 52741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52741 -235.47876 -235.47876 7.7812697 -0.44250867 3.6862889 20.100029 -235.47876 0 52800 -235.47881 -235.47881 -0.24547066 -0.35427596 -0.33873114 -0.043404872 -235.47881 0 52900 -235.47881 -235.47881 -0.0020503336 0.011028063 -0.019195844 0.00201678 -235.47881 0 53000 -235.47881 -235.47881 0.013481558 0.014704298 0.014500169 0.011240208 -235.47881 0 53100 -235.47881 -235.47881 -0.0031978589 -0.0030098666 -0.0032678796 -0.0033158304 -235.47881 0 53133 -235.47881 -235.47881 -1.6094594e-05 -0.00042306875 0.00018780227 0.0001869827 -235.47881 0 Loop time of 0.130848 on 1 procs for 392 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.478755765 -235.478805749 -235.478805749 Force two-norm initial, final = 0.0454064 2.30079e-06 Force max component initial, final = 0.0430689 9.06586e-07 Final line search alpha, max atom move = 0.5 4.53293e-07 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099159 | 0.099159 | 0.099159 | 0.0 | 75.78 Neigh | 0.0069227 | 0.0069227 | 0.0069227 | 0.0 | 5.29 Comm | 0.0058882 | 0.0058882 | 0.0058882 | 0.0 | 4.50 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.06 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.24 Other | | 0.01849 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53133 -235.47541 -235.47541 17.64399 -17.403095 20.320612 50.014454 -235.47541 0 53200 -235.47572 -235.47572 -0.27992916 -0.19900758 -0.20858822 -0.43219167 -235.47572 0 53300 -235.47572 -235.47572 -0.09815648 -0.096026916 -0.099325338 -0.099117185 -235.47572 0 53400 -235.47572 -235.47572 -0.0014112037 -0.0018505304 -0.00089980176 -0.001483279 -235.47572 0 53500 -235.47572 -235.47572 -1.8716639e-05 -1.6298508e-05 -2.0314687e-05 -1.9536722e-05 -235.47572 0 53600 -235.47572 -235.47572 -8.491473e-06 7.3083519e-06 -1.7917901e-05 -1.486487e-05 -235.47572 0 53700 -235.47572 -235.47572 1.8416347e-08 -7.6329068e-08 2.1579865e-07 -8.4220538e-08 -235.47572 0 53793 -235.47572 -235.47572 4.5137611e-09 -2.0408259e-09 4.6721917e-09 1.0909917e-08 -235.47572 0 Loop time of 0.372013 on 1 procs for 660 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475409168 -235.475717086 -235.475717086 Force two-norm initial, final = 0.125393 2.65993e-11 Force max component initial, final = 0.107169 2.33731e-11 Final line search alpha, max atom move = 1 2.33731e-11 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29511 | 0.29511 | 0.29511 | 0.0 | 79.33 Neigh | 0.012657 | 0.012657 | 0.012657 | 0.0 | 3.40 Comm | 0.011076 | 0.011076 | 0.011076 | 0.0 | 2.98 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.16 Other | | 0.0525 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 53 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 : 53793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53793 -235.46915 -235.46915 -1.1393496 -44.928462 0.9688304 40.541583 -235.46915 0 53800 -235.46946 -235.46946 -16.876703 -19.262766 -20.380981 -10.98636 -235.46946 0 53900 -235.46947 -235.46947 0.16150271 0.011071582 0.1860538 0.28738273 -235.46947 0 54000 -235.46947 -235.46947 0.092181735 0.042778892 0.17809629 0.055670023 -235.46947 0 54100 -235.46947 -235.46947 0.048722842 0.033205077 0.094267438 0.018696011 -235.46947 0 54200 -235.46947 -235.46947 0.0018811641 0.0040557645 0.0027361789 -0.0011484511 -235.46947 0 54300 -235.46947 -235.46947 7.2230042e-07 -6.1899863e-06 -4.6405529e-06 1.299744e-05 -235.46947 0 54347 -235.46947 -235.46947 3.6772572e-07 2.2581257e-07 2.0938158e-07 6.67983e-07 -235.46947 0 Loop time of 0.398525 on 1 procs for 554 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.469153324 -235.46946903 -235.46946903 Force two-norm initial, final = 0.134522 2.05577e-09 Force max component initial, final = 0.0962752 1.43103e-09 Final line search alpha, max atom move = 1 1.43103e-09 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28034 | 0.28034 | 0.28034 | 0.0 | 70.35 Neigh | 0.020504 | 0.020504 | 0.020504 | 0.0 | 5.15 Comm | 0.023388 | 0.023388 | 0.023388 | 0.0 | 5.87 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.12 Other | | 0.07368 | | | 18.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 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 : 54347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54347 -235.45751 -235.45751 -44.772594 -100.02171 -17.564279 -16.731796 -235.45751 0 54400 -235.4576 -235.4576 -0.8743998 0.52118608 -0.29744014 -2.8469453 -235.4576 0 54500 -235.4576 -235.4576 0.063932621 0.032347424 0.062615811 0.096834628 -235.4576 0 54595 -235.4576 -235.4576 -0.00013874123 -0.0060600249 -0.0035343396 0.0091781408 -235.4576 0 Loop time of 0.250405 on 1 procs for 248 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457506791 -235.457602756 -235.457602756 Force two-norm initial, final = 0.221114 3.43696e-05 Force max component initial, final = 0.214327 1.96621e-05 Final line search alpha, max atom move = 1 1.96621e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16215 | 0.16215 | 0.16215 | 0.0 | 64.76 Neigh | 0.047796 | 0.047796 | 0.047796 | 0.0 | 19.09 Comm | 0.025218 | 0.025218 | 0.025218 | 0.0 | 10.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.11 Other | | 0.01493 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 63 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 : 54595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54595 -235.43715 -235.43715 -79.17248 -147.73991 -33.005098 -56.772433 -235.43715 0 54600 -235.43723 -235.43723 -3.590442 -3.9612113 -6.6000407 -0.21007395 -235.43723 0 54700 -235.43729 -235.43729 0.044380304 -0.075486064 0.13011307 0.078513903 -235.43729 0 54800 -235.43729 -235.43729 0.048391059 0.028323176 0.082163529 0.034686474 -235.43729 0 54900 -235.43729 -235.43729 0.031210586 -0.0031495763 0.027826327 0.068955005 -235.43729 0 55000 -235.43729 -235.43729 0.031030089 0.040055512 0.027821573 0.025213183 -235.43729 0 55100 -235.43729 -235.43729 0.00056368818 0.00049543445 0.00068045675 0.00051517333 -235.43729 0 55121 -235.43729 -235.43729 -0.00091926002 -0.0022925543 -0.00074476946 0.00027954369 -235.43729 0 Loop time of 0.2818 on 1 procs for 526 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.43714594 -235.437287422 -235.437287422 Force two-norm initial, final = 0.346557 5.2528e-06 Force max component initial, final = 0.316542 4.91411e-06 Final line search alpha, max atom move = 1 4.91411e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20198 | 0.20198 | 0.20198 | 0.0 | 71.68 Neigh | 0.025249 | 0.025249 | 0.025249 | 0.0 | 8.96 Comm | 0.0088565 | 0.0088565 | 0.0088565 | 0.0 | 3.14 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.04 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.18 Other | | 0.0451 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 55121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55121 -235.40809 -235.40809 -88.345539 -161.42843 -45.349052 -58.25914 -235.40809 0 55200 -235.40826 -235.40826 2.767951 3.1062246 1.8263638 3.3712647 -235.40826 0 55300 -235.40826 -235.40826 0.2147073 0.11206039 0.25235453 0.27970696 -235.40826 0 55400 -235.40826 -235.40826 0.020094255 0.085366842 0.078737967 -0.10382204 -235.40826 0 55500 -235.40826 -235.40826 0.0026128383 -0.03392893 0.026633008 0.015134437 -235.40826 0 55600 -235.40826 -235.40826 6.2537621e-05 0.00017837784 0.00011674043 -0.0001075054 -235.40826 0 55700 -235.40826 -235.40826 5.941551e-07 -1.3792905e-06 3.0074895e-06 1.5426624e-07 -235.40826 0 55749 -235.40826 -235.40826 -2.5268276e-07 -2.5457029e-07 -1.5739788e-06 1.0705008e-06 -235.40826 0 Loop time of 0.330547 on 1 procs for 628 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.408092392 -235.408257783 -235.408257783 Force two-norm initial, final = 0.380503 9.15371e-09 Force max component initial, final = 0.345807 3.37001e-09 Final line search alpha, max atom move = 1 3.37001e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26784 | 0.26784 | 0.26784 | 0.0 | 81.03 Neigh | 0.010926 | 0.010926 | 0.010926 | 0.0 | 3.31 Comm | 0.011762 | 0.011762 | 0.011762 | 0.0 | 3.56 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.19 Other | | 0.03928 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 49 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 : 55749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55749 -235.37405 -235.37405 -57.879965 -115.37723 -47.307745 -10.95492 -235.37405 0 55800 -235.37428 -235.37428 -11.767066 -9.9491913 -11.066551 -14.285457 -235.37428 0 55900 -235.37429 -235.37429 0.28125056 0.43445209 0.21661056 0.19268904 -235.37429 0 56000 -235.37429 -235.37429 0.027262539 0.01312223 -0.0046233203 0.073288708 -235.37429 0 56100 -235.37429 -235.37429 0.059198492 0.068104576 0.07482688 0.034664021 -235.37429 0 56150 -235.37429 -235.37429 -0.00057736811 -0.0014187338 -0.00073316166 0.00041979116 -235.37429 0 Loop time of 0.179015 on 1 procs for 401 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374054024 -235.374287894 -235.374287894 Force two-norm initial, final = 0.270277 8.34618e-06 Force max component initial, final = 0.247109 3.03931e-06 Final line search alpha, max atom move = 1 3.03931e-06 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12404 | 0.12404 | 0.12404 | 0.0 | 69.29 Neigh | 0.020537 | 0.020537 | 0.020537 | 0.0 | 11.47 Comm | 0.0087252 | 0.0087252 | 0.0087252 | 0.0 | 4.87 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.23 Other | | 0.02524 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 80 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 : 56150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56150 -235.34376 -235.34376 3.0132397 -13.220701 -45.944154 68.204574 -235.34376 0 56200 -235.34475 -235.34475 0.76250021 -1.5708669 0.60984501 3.2485225 -235.34475 0 56300 -235.34478 -235.34478 0.00069682767 -0.08629252 0.0033185712 0.085064432 -235.34478 0 56400 -235.34478 -235.34478 0.002124979 -0.0088404597 0.010004559 0.0052108382 -235.34478 0 56500 -235.34478 -235.34478 0.04186833 0.057711366 0.028007259 0.039886365 -235.34478 0 56600 -235.34478 -235.34478 -0.00026221739 -0.00072351931 -0.00036376172 0.00030062887 -235.34478 0 56700 -235.34478 -235.34478 -3.764583e-05 -2.8539918e-05 -3.4641015e-05 -4.9756557e-05 -235.34478 0 56800 -235.34478 -235.34478 -4.7784655e-06 5.3493746e-06 1.1769316e-06 -2.0861703e-05 -235.34478 0 56857 -235.34478 -235.34478 -3.1055521e-08 -6.8131167e-08 2.1845501e-08 -4.6880897e-08 -235.34478 0 Loop time of 0.338302 on 1 procs for 707 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.343760496 -235.344779411 -235.344779411 Force two-norm initial, final = 0.19114 6.56806e-10 Force max component initial, final = 0.146057 2.99913e-10 Final line search alpha, max atom move = 0.5 1.49957e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23939 | 0.23939 | 0.23939 | 0.0 | 70.76 Neigh | 0.025408 | 0.025408 | 0.025408 | 0.0 | 7.51 Comm | 0.013427 | 0.013427 | 0.013427 | 0.0 | 3.97 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.19 Other | | 0.05931 | | | 17.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 98 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 : 56857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56857 -235.33082 -235.33082 50.829014 71.507553 -21.681627 102.66112 -235.33082 0 56900 -235.33232 -235.33232 -1.7845935 -11.422731 -5.0797087 11.148659 -235.33232 0 57000 -235.33239 -235.33239 11.239295 14.033978 12.655646 7.0282633 -235.33239 0 57100 -235.33253 -235.33253 5.3052375 5.0892583 5.7791858 5.0472683 -235.33253 0 57200 -235.33255 -235.33255 0.067336947 0.17660549 0.081309315 -0.05590396 -235.33255 0 57300 -235.33255 -235.33255 0.027350595 0.053498033 -0.0054044354 0.033958187 -235.33255 0 57400 -235.33255 -235.33255 0.0094725735 0.0065140902 0.025986612 -0.0040829819 -235.33255 0 57500 -235.33255 -235.33255 0.043933806 0.027986528 0.069664677 0.034150212 -235.33255 0 57600 -235.33255 -235.33255 0.03889927 0.041294582 0.039516663 0.035886564 -235.33255 0 57700 -235.33255 -235.33255 -0.010952652 -0.011894622 -0.010875046 -0.010088289 -235.33255 0 57800 -235.33255 -235.33255 -0.00044789495 -0.00045578163 -0.00091507175 2.7168545e-05 -235.33255 0 57900 -235.33255 -235.33255 -0.0005637373 -0.00060310448 -0.00058091103 -0.0005071964 -235.33255 0 57923 -235.33255 -235.33255 8.6712011e-08 3.2494142e-06 7.7140228e-07 -3.7606804e-06 -235.33255 0 Loop time of 0.626905 on 1 procs for 1066 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.330821353 -235.332553776 -235.332553776 Force two-norm initial, final = 0.28075 7.71172e-08 Force max component initial, final = 0.219854 1.52236e-08 Final line search alpha, max atom move = 0.5 7.61181e-09 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34737 | 0.34737 | 0.34737 | 0.0 | 55.41 Neigh | 0.11805 | 0.11805 | 0.11805 | 0.0 | 18.83 Comm | 0.047256 | 0.047256 | 0.047256 | 0.0 | 7.54 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.16 Other | | 0.113 | | | 18.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 320 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57923 -235.33917 -235.33917 -55.364418 -79.063062 7.6298664 -94.660058 -235.33917 0 58000 -235.3402 -235.3402 -2.9856268 0.80718712 -1.3757259 -8.3883416 -235.3402 0 58100 -235.34027 -235.34027 7.4068467 3.7471293 5.9503558 12.523055 -235.34027 0 58200 -235.34039 -235.34039 -14.47187 -14.488291 -14.550653 -14.376665 -235.34039 0 58300 -235.34041 -235.34041 3.1771547 5.8800452 3.1563706 0.49504832 -235.34041 0 58400 -235.34041 -235.34041 0.37845064 0.55651846 0.1093729 0.46946055 -235.34041 0 58500 -235.34041 -235.34041 -0.00319437 0.0082046553 -0.0089444629 -0.0088433025 -235.34041 0 58600 -235.34041 -235.34041 -0.0066550536 -0.007548853 -0.0057657223 -0.0066505855 -235.34041 0 58604 -235.34041 -235.34041 -0.00060918056 -0.0018938986 -0.0048781388 0.0049444957 -235.34041 0 Loop time of 0.724459 on 1 procs for 681 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339172862 -235.340414683 -235.340414683 Force two-norm initial, final = 0.271245 1.56211e-05 Force max component initial, final = 0.202776 1.05921e-05 Final line search alpha, max atom move = 1 1.05921e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37947 | 0.37947 | 0.37947 | 0.0 | 52.38 Neigh | 0.20466 | 0.20466 | 0.20466 | 0.0 | 28.25 Comm | 0.052237 | 0.052237 | 0.052237 | 0.0 | 7.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.10 Other | | 0.08727 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 460 Dangerous builds = 388 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58604 -235.36562 -235.36562 -32.221772 -36.024072 41.454292 -102.09554 -235.36562 0 58700 -235.36701 -235.36701 -5.1932205 2.8600304 -2.1953422 -16.24435 -235.36701 0 58800 -235.36719 -235.36719 -0.54322325 -4.1506786 -2.4877904 5.0087992 -235.36719 0 58900 -235.36721 -235.36721 -0.26350503 -0.14265748 -0.36217932 -0.2856783 -235.36721 0 59000 -235.36721 -235.36721 0.10250225 0.13810894 0.03771376 0.13168406 -235.36721 0 59100 -235.36721 -235.36721 0.033740971 0.035348757 0.023992315 0.04188184 -235.36721 0 59200 -235.36721 -235.36721 0.0046438945 0.029315436 -0.019119095 0.0037353431 -235.36721 0 59300 -235.36721 -235.36721 0.022700142 0.030368189 0.024942211 0.012790025 -235.36721 0 59384 -235.36721 -235.36721 0.00020655583 -0.00032658127 0.00024059482 0.00070565392 -235.36721 0 Loop time of 0.386274 on 1 procs for 780 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.365619753 -235.367207265 -235.367207265 Force two-norm initial, final = 0.261903 3.33551e-06 Force max component initial, final = 0.218654 1.51163e-06 Final line search alpha, max atom move = 1 1.51163e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23913 | 0.23913 | 0.23913 | 0.0 | 61.91 Neigh | 0.077618 | 0.077618 | 0.077618 | 0.0 | 20.09 Comm | 0.020224 | 0.020224 | 0.020224 | 0.0 | 5.24 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.20 Other | | 0.04841 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 324 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59384 -235.40092 -235.40092 41.19949 88.267392 45.479555 -10.148478 -235.40092 0 59400 -235.40125 -235.40125 0.79228293 0.72539774 1.7269208 -0.075469699 -235.40125 0 59500 -235.40125 -235.40125 -0.0061012565 -0.0060730225 -0.012432044 0.00020129737 -235.40125 0 59600 -235.40125 -235.40125 -0.0010866382 -0.0017599938 -0.00030492716 -0.0011949936 -235.40125 0 59632 -235.40125 -235.40125 -1.6346645e-05 -3.3062841e-05 -9.954811e-05 8.3571016e-05 -235.40125 0 Loop time of 0.0897188 on 1 procs for 248 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 = -235.400922761 -235.401246862 -235.401246862 Force two-norm initial, final = 0.218026 3.03514e-07 Force max component initial, final = 0.189019 2.13185e-07 Final line search alpha, max atom move = 1 2.13185e-07 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069461 | 0.069461 | 0.069461 | 0.0 | 77.42 Neigh | 0.0024254 | 0.0024254 | 0.0024254 | 0.0 | 2.70 Comm | 0.0040336 | 0.0040336 | 0.0040336 | 0.0 | 4.50 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.05 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.23 Other | | 0.01354 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 59632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59632 -235.43166 -235.43166 85.111316 156.46052 46.379257 52.494172 -235.43166 0 59700 -235.43182 -235.43182 -3.8409316 -4.1964746 -1.3904841 -5.9358361 -235.43182 0 59800 -235.43182 -235.43182 0.039527687 -0.027062503 0.15328974 -0.0076441763 -235.43182 0 59900 -235.43182 -235.43182 0.0030773172 -0.0048519988 -0.0046932362 0.018777186 -235.43182 0 59984 -235.43182 -235.43182 0.00041732516 0.001137375 0.0022813133 -0.0021667128 -235.43182 0 Loop time of 0.144341 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.431660335 -235.431820026 -235.431820026 Force two-norm initial, final = 0.367454 1.68302e-05 Force max component initial, final = 0.335086 4.88812e-06 Final line search alpha, max atom move = 1 4.88812e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10283 | 0.10283 | 0.10283 | 0.0 | 71.24 Neigh | 0.014074 | 0.014074 | 0.014074 | 0.0 | 9.75 Comm | 0.0068974 | 0.0068974 | 0.0068974 | 0.0 | 4.78 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.03 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.23 Other | | 0.02016 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59984 -235.45393 -235.45393 81.945285 152.87409 34.380313 58.581451 -235.45393 0 60000 -235.45404 -235.45404 9.1873026 7.9754192 10.459233 9.1272554 -235.45404 0 60100 -235.45408 -235.45408 0.098003335 -1.0541184 0.82381233 0.52431605 -235.45408 0 60200 -235.45408 -235.45408 0.15853894 0.12272403 0.15682202 0.19607076 -235.45408 0 60300 -235.45408 -235.45408 0.098722459 0.10455243 0.13328347 0.058331474 -235.45408 0 60400 -235.45408 -235.45408 0.02789618 0.047500737 0.028433406 0.007754398 -235.45408 0 60500 -235.45408 -235.45408 -0.027063319 -0.026230262 -0.0066030007 -0.048356693 -235.45408 0 60600 -235.45408 -235.45408 -0.00023829892 0.0047690033 0.0031796957 -0.0086635958 -235.45408 0 60700 -235.45408 -235.45408 0.00013585795 0.00091597089 -0.00066219911 0.00015380208 -235.45408 0 60800 -235.45408 -235.45408 0.00092401176 0.0010084003 0.00085385761 0.00090977737 -235.45408 0 60814 -235.45408 -235.45408 -0.00072971571 -0.00041296513 -0.00013505941 -0.0016411226 -235.45408 0 Loop time of 0.433047 on 1 procs for 830 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.453928825 -235.454080289 -235.454080289 Force two-norm initial, final = 0.358493 3.64361e-06 Force max component initial, final = 0.327469 3.51647e-06 Final line search alpha, max atom move = 1 3.51647e-06 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31798 | 0.31798 | 0.31798 | 0.0 | 73.43 Neigh | 0.010358 | 0.010358 | 0.010358 | 0.0 | 2.39 Comm | 0.013072 | 0.013072 | 0.013072 | 0.0 | 3.02 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.04 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.17 Other | | 0.09072 | | | 20.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 60814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60814 -235.46747 -235.46747 53.722094 111.07983 21.008381 29.078069 -235.46747 0 60900 -235.46756 -235.46756 -0.089614244 -0.26854544 -0.13159217 0.13129488 -235.46756 0 61000 -235.46756 -235.46756 0.11371122 0.070736153 0.077691615 0.19270588 -235.46756 0 61100 -235.46756 -235.46756 0.0097935505 0.017438114 0.0049688921 0.0069736457 -235.46756 0 61189 -235.46756 -235.46756 -1.3798723e-06 -1.5990397e-06 -1.6947995e-06 -8.4577765e-07 -235.46756 0 Loop time of 0.271305 on 1 procs for 375 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.467468114 -235.467559496 -235.467559496 Force two-norm initial, final = 0.250375 1.77684e-07 Force max component initial, final = 0.237987 3.61858e-08 Final line search alpha, max atom move = 0.5 1.80929e-08 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22503 | 0.22503 | 0.22503 | 0.0 | 82.94 Neigh | 0.0069628 | 0.0069628 | 0.0069628 | 0.0 | 2.57 Comm | 0.0064008 | 0.0064008 | 0.0064008 | 0.0 | 2.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.12 Other | | 0.03253 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 61189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61189 -235.47451 -235.47451 16.10568 57.296264 6.6353994 -15.614622 -235.47451 0 61200 -235.47456 -235.47456 -4.1848523 0.64288584 1.8914091 -15.088852 -235.47456 0 61300 -235.4747 -235.4747 -0.42505876 -0.35327337 -0.46172096 -0.46018194 -235.4747 0 61400 -235.4747 -235.4747 0.002048305 0.0022818306 -0.0043200241 0.0081831084 -235.4747 0 61500 -235.4747 -235.4747 0.0075478479 0.0055619015 0.018319265 -0.0012376227 -235.4747 0 61600 -235.4747 -235.4747 1.3183536e-05 -5.3179307e-05 -5.5039512e-05 0.00014776943 -235.4747 0 61601 -235.4747 -235.4747 1.3183536e-05 -5.3179307e-05 -5.5039512e-05 0.00014776943 -235.4747 0 Loop time of 0.338743 on 1 procs for 412 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.474509438 -235.474699267 -235.474699267 Force two-norm initial, final = 0.130368 5.67609e-07 Force max component initial, final = 0.122773 3.16714e-07 Final line search alpha, max atom move = 0.5 1.58357e-07 Iterations, force evaluations = 412 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25881 | 0.25881 | 0.25881 | 0.0 | 76.40 Neigh | 0.04751 | 0.04751 | 0.04751 | 0.0 | 14.03 Comm | 0.0080128 | 0.0080128 | 0.0080128 | 0.0 | 2.37 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.11 Other | | 0.02395 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 69 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 : 61601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61601 -235.47813 -235.47813 -12.432862 18.133348 -10.868781 -44.563154 -235.47813 0 61700 -235.47842 -235.47842 -5.1626192 -6.1054705 -6.0368848 -3.3455024 -235.47842 0 61800 -235.47847 -235.47847 -0.0084487533 -0.13580364 -0.15998006 0.27043744 -235.47847 0 61900 -235.47847 -235.47847 -0.022053277 0.065373073 -0.093141497 -0.038391408 -235.47847 0 62000 -235.47847 -235.47847 0.012127725 0.043067757 -0.02285118 0.016166599 -235.47847 0 62100 -235.47847 -235.47847 0.0069649718 0.0061486275 0.0083504573 0.0063958307 -235.47847 0 62102 -235.47847 -235.47847 0.0026760541 0.002047965 0.0030230322 0.0029571653 -235.47847 0 Loop time of 0.463856 on 1 procs for 501 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478125403 -235.478466483 -235.478466483 Force two-norm initial, final = 0.10985 1.01308e-05 Force max component initial, final = 0.0954927 6.4777e-06 Final line search alpha, max atom move = 1 6.4777e-06 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24004 | 0.24004 | 0.24004 | 0.0 | 51.75 Neigh | 0.11652 | 0.11652 | 0.11652 | 0.0 | 25.12 Comm | 0.03751 | 0.03751 | 0.03751 | 0.0 | 8.09 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.10 Other | | 0.06923 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 244 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62102 -235.4774 -235.4774 4.2771959 24.142514 -27.142407 15.831481 -235.4774 0 62200 -235.47745 -235.47745 0.42940359 0.67791541 0.14674377 0.4635516 -235.47745 0 62300 -235.47745 -235.47745 0.0080908094 0.011830703 0.013942743 -0.0015010172 -235.47745 0 62400 -235.47745 -235.47745 0.0026249746 0.0010131689 0.0049343378 0.0019274172 -235.47745 0 62486 -235.47745 -235.47745 -3.9481515e-06 -4.2330777e-06 -3.0243901e-06 -4.5869868e-06 -235.47745 0 Loop time of 0.298865 on 1 procs for 384 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.477398551 -235.477447925 -235.477447925 Force two-norm initial, final = 0.0856083 4.17011e-08 Force max component initial, final = 0.0581604 9.82824e-09 Final line search alpha, max atom move = 0.5 4.91412e-09 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25435 | 0.25435 | 0.25435 | 0.0 | 85.10 Neigh | 0.0023859 | 0.0023859 | 0.0023859 | 0.0 | 0.80 Comm | 0.0064855 | 0.0064855 | 0.0064855 | 0.0 | 2.17 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.13 Other | | 0.03519 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 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 : 62486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62486 -235.46731 -235.46731 52.5863 47.530077 -23.207109 133.43593 -235.46731 0 62500 -235.46886 -235.46886 -14.977261 -5.9529408 9.27754 -48.256383 -235.46886 0 62600 -235.46902 -235.46902 9.0713628 10.861452 11.520295 4.8323411 -235.46902 0 62700 -235.46903 -235.46903 -0.031585293 -0.040764992 -0.044589309 -0.009401578 -235.46903 0 62800 -235.46903 -235.46903 -0.0095133548 -0.0091260476 -0.031040637 0.01162662 -235.46903 0 62900 -235.46903 -235.46903 -0.00069136526 0.0010029694 0.00096899282 -0.004046058 -235.46903 0 63000 -235.46903 -235.46903 -0.00014209646 -0.00026191201 -0.00031242014 0.00014804275 -235.46903 0 63091 -235.46903 -235.46903 0.00015684499 0.00016623312 0.00017675846 0.00012754338 -235.46903 0 Loop time of 0.466646 on 1 procs for 605 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467313976 -235.469026929 -235.469026929 Force two-norm initial, final = 0.31691 5.88263e-07 Force max component initial, final = 0.285927 3.78938e-07 Final line search alpha, max atom move = 1 3.78938e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33611 | 0.33611 | 0.33611 | 0.0 | 72.03 Neigh | 0.039625 | 0.039625 | 0.039625 | 0.0 | 8.49 Comm | 0.027158 | 0.027158 | 0.027158 | 0.0 | 5.82 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.12 Other | | 0.06309 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63091 -235.45097 -235.45097 76.906441 55.683117 -17.675757 192.71196 -235.45097 0 63100 -235.45305 -235.45305 -26.973465 -10.426293 -33.080549 -37.413554 -235.45305 0 63200 -235.45349 -235.45349 -1.5343081 -1.34635 -1.3791944 -1.8773798 -235.45349 0 63300 -235.45355 -235.45355 -0.14831553 -1.0232991 -0.10856669 0.68691918 -235.45355 0 63400 -235.45355 -235.45355 0.06037878 0.45894818 -0.012206829 -0.26560501 -235.45355 0 63500 -235.45355 -235.45355 0.021237863 0.014294266 0.029091363 0.020327961 -235.45355 0 63600 -235.45355 -235.45355 0.018919597 0.0057541764 0.024443467 0.026561148 -235.45355 0 63700 -235.45355 -235.45355 0.0014553033 0.0012290614 0.0022251333 0.00091171514 -235.45355 0 63790 -235.45355 -235.45355 0.0022350056 0.0019901726 0.0016928218 0.0030220225 -235.45355 0 Loop time of 0.657082 on 1 procs for 699 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.450969111 -235.453550876 -235.453550876 Force two-norm initial, final = 0.444123 1.01432e-05 Force max component initial, final = 0.412988 6.47323e-06 Final line search alpha, max atom move = 1 6.47323e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3976 | 0.3976 | 0.3976 | 0.0 | 60.51 Neigh | 0.14774 | 0.14774 | 0.14774 | 0.0 | 22.48 Comm | 0.057268 | 0.057268 | 0.057268 | 0.0 | 8.72 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.10 Other | | 0.05368 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 256 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63790 -235.42666 -235.42666 88.585855 63.357853 -10.418716 212.81843 -235.42666 0 63800 -235.42826 -235.42826 -23.26492 -12.333954 -10.4637 -46.997106 -235.42826 0 63900 -235.42881 -235.42881 0.67999538 0.37524925 0.32418483 1.3405521 -235.42881 0 64000 -235.42881 -235.42881 -0.22004531 0.22635745 -1.0964185 0.20992511 -235.42881 0 64100 -235.42881 -235.42881 0.00065929614 0.003467466 -0.0048432906 0.003353713 -235.42881 0 64200 -235.42881 -235.42881 -0.00010963885 -0.00047388559 0.00073568397 -0.00059071493 -235.42881 0 64300 -235.42881 -235.42881 -5.4769202e-06 -5.4557346e-06 -4.5706645e-06 -6.4043616e-06 -235.42881 0 64370 -235.42881 -235.42881 1.3375247e-07 7.9935268e-08 8.0454331e-08 2.408678e-07 -235.42881 0 Loop time of 0.252049 on 1 procs for 580 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.42665696 -235.428814127 -235.428814127 Force two-norm initial, final = 0.48799 1.3386e-09 Force max component initial, final = 0.456128 5.91515e-10 Final line search alpha, max atom move = 1 5.91515e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17697 | 0.17697 | 0.17697 | 0.0 | 70.21 Neigh | 0.037634 | 0.037634 | 0.037634 | 0.0 | 14.93 Comm | 0.0096581 | 0.0096581 | 0.0096581 | 0.0 | 3.83 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.19 Other | | 0.0272 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 104 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64370 -235.38993 -235.38993 111.29079 74.066064 13.944162 245.86214 -235.38993 0 64400 -235.39161 -235.39161 17.62787 22.527077 28.064732 2.2918012 -235.39161 0 64500 -235.39192 -235.39192 -0.082084067 -0.4648839 -0.84828269 1.0669144 -235.39192 0 64600 -235.39196 -235.39196 -0.20224373 -0.54202344 0.15526402 -0.21997176 -235.39196 0 64700 -235.39197 -235.39197 0.032811333 0.046497313 0.049192095 0.0027445902 -235.39197 0 64800 -235.39197 -235.39197 0.0084687394 -0.021184186 0.088277099 -0.041686695 -235.39197 0 64900 -235.39197 -235.39197 0.0045446157 -0.023251283 0.040162161 -0.0032770315 -235.39197 0 65000 -235.39197 -235.39197 0.034480301 0.037764526 0.034075894 0.031600482 -235.39197 0 65100 -235.39197 -235.39197 0.012133485 0.020767754 0.015230703 0.00040199915 -235.39197 0 65200 -235.39197 -235.39197 0.00010236502 9.4906634e-05 9.8036217e-05 0.0001141522 -235.39197 0 65211 -235.39197 -235.39197 -8.3861668e-05 6.2212581e-05 3.1859593e-05 -0.00034565718 -235.39197 0 Loop time of 0.32529 on 1 procs for 841 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.38992547 -235.391967624 -235.391967624 Force two-norm initial, final = 0.56138 7.5839e-07 Force max component initial, final = 0.527014 7.40706e-07 Final line search alpha, max atom move = 1 7.40706e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21209 | 0.21209 | 0.21209 | 0.0 | 65.20 Neigh | 0.055711 | 0.055711 | 0.055711 | 0.0 | 17.13 Comm | 0.016551 | 0.016551 | 0.016551 | 0.0 | 5.09 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.05 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.21 Other | | 0.04012 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 266 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65211 -235.33933 -235.33933 132.41635 58.176302 47.191444 291.8813 -235.33933 0 65300 -235.34144 -235.34144 -2.5100336 0.56229133 3.4380617 -11.530454 -235.34144 0 65400 -235.34153 -235.34153 10.258454 7.7060333 5.5471824 17.522147 -235.34153 0 65500 -235.34167 -235.34167 -2.7989764 -5.312972 -1.2460328 -1.8379243 -235.34167 0 65600 -235.34171 -235.34171 -0.93187656 -2.3264337 3.012685 -3.481881 -235.34171 0 65700 -235.34172 -235.34172 0.16391938 0.034227939 0.39009656 0.067433632 -235.34172 0 65800 -235.34172 -235.34172 0.031568475 0.048359484 0.024324652 0.022021288 -235.34172 0 65900 -235.34172 -235.34172 0.0062096014 0.01840225 0.0024251536 -0.0021985992 -235.34172 0 66000 -235.34172 -235.34172 0.00018550956 -0.0017207167 0.0017954022 0.0004818432 -235.34172 0 66100 -235.34172 -235.34172 1.2046638e-05 -2.0023339e-05 7.6849964e-05 -2.068671e-05 -235.34172 0 66200 -235.34172 -235.34172 8.8613714e-06 9.5205119e-06 8.0441898e-06 9.0194124e-06 -235.34172 0 66247 -235.34172 -235.34172 -5.0452914e-06 -1.3243023e-05 5.7048327e-06 -7.597684e-06 -235.34172 0 Loop time of 0.479913 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339329897 -235.34172218 -235.34172218 Force two-norm initial, final = 0.656163 3.5208e-08 Force max component initial, final = 0.625769 2.8403e-08 Final line search alpha, max atom move = 1 2.8403e-08 Iterations, force evaluations = 1036 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2742 | 0.2742 | 0.2742 | 0.0 | 57.14 Neigh | 0.12515 | 0.12515 | 0.12515 | 0.0 | 26.08 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 5.51 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.04 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.18 Other | | 0.05306 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 535 Dangerous builds = 463 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66247 -235.27724 -235.27724 158.45001 34.281303 80.546581 360.52214 -235.27724 0 66300 -235.28061 -235.28061 -9.0738164 -7.9471641 -7.4240474 -11.850238 -235.28061 0 66400 -235.2807 -235.2807 -2.6237344 -6.5586218 -9.1629225 7.850341 -235.2807 0 66500 -235.28078 -235.28078 2.6882407 6.548366 9.1497866 -7.6334307 -235.28078 0 66600 -235.28095 -235.28095 1.2818033 1.2993422 -1.1479196 3.6939874 -235.28095 0 66700 -235.28096 -235.28096 -0.39254181 -0.3521243 -0.4412409 -0.38426024 -235.28096 0 66800 -235.28096 -235.28096 0.018509741 0.11634963 0.045219356 -0.10603976 -235.28096 0 66900 -235.28096 -235.28096 -0.01558736 -0.017685553 -0.014845303 -0.014231224 -235.28096 0 67000 -235.28096 -235.28096 -0.0053624876 -0.0041382999 -0.0041735672 -0.0077755958 -235.28096 0 67090 -235.28096 -235.28096 0.00011630018 -0.00011176737 -0.0020690671 0.002529735 -235.28096 0 Loop time of 0.513637 on 1 procs for 843 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.277244748 -235.280960894 -235.280960894 Force two-norm initial, final = 0.807915 7.02645e-06 Force max component initial, final = 0.773097 5.42243e-06 Final line search alpha, max atom move = 1 5.42243e-06 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34167 | 0.34167 | 0.34167 | 0.0 | 66.52 Neigh | 0.10515 | 0.10515 | 0.10515 | 0.0 | 20.47 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 4.22 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.15 Other | | 0.04427 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 500 Dangerous builds = 436 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67090 -235.21483 -235.21483 266.46336 109.50105 167.61033 522.27871 -235.21483 0 67100 -235.22196 -235.22196 -7.335872 -14.828959 -6.563832 -0.61482479 -235.22196 0 67200 -235.22315 -235.22315 8.1739823 5.5382487 4.7734497 14.210249 -235.22315 0 67300 -235.22349 -235.22349 -3.1307908 -2.0460449 -1.7546814 -5.5916461 -235.22349 0 67400 -235.22363 -235.22363 0.68044204 0.6817577 0.15190293 1.2076655 -235.22363 0 67500 -235.22365 -235.22365 0.0028869101 0.017915737 0.047790947 -0.057045954 -235.22365 0 67600 -235.22365 -235.22365 -0.087535842 0.23215422 -0.047408683 -0.44735306 -235.22365 0 67700 -235.22365 -235.22365 0.0024152765 0.0017803391 0.00322021 0.0022452805 -235.22365 0 67741 -235.22365 -235.22365 -0.00088696274 -0.00095298866 -0.00088837957 -0.00081951998 -235.22365 0 Loop time of 0.693136 on 1 procs for 651 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.214829338 -235.223645665 -235.223645665 Force two-norm initial, final = 1.21653 3.63676e-06 Force max component initial, final = 1.12026 2.04608e-06 Final line search alpha, max atom move = 1 2.04608e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36816 | 0.36816 | 0.36816 | 0.0 | 53.12 Neigh | 0.19791 | 0.19791 | 0.19791 | 0.0 | 28.55 Comm | 0.046606 | 0.046606 | 0.046606 | 0.0 | 6.72 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.08 Other | | 0.07976 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 431 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67741 -235.17811 -235.17811 376.25958 214.40273 246.26167 668.11433 -235.17811 0 67800 -235.19495 -235.19495 -8.0602316 -3.6537699 -3.6285081 -16.898417 -235.19495 0 67900 -235.1956 -235.1956 1.2976978 0.82134869 0.73569482 2.33605 -235.1956 0 68000 -235.19565 -235.19565 0.11185089 0.16660009 0.25071748 -0.08176489 -235.19565 0 68100 -235.19565 -235.19565 -0.0073272891 0.18286305 -0.09487532 -0.1099696 -235.19565 0 68200 -235.19565 -235.19565 -0.0069421516 -0.074378243 -0.005511109 0.059062897 -235.19565 0 68300 -235.19565 -235.19565 0.030380499 0.037239772 0.026601091 0.027300635 -235.19565 0 68313 -235.19565 -235.19565 0.017892953 0.023401076 0.014251263 0.01602652 -235.19565 0 Loop time of 0.497354 on 1 procs for 572 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.178105629 -235.195652195 -235.195652195 Force two-norm initial, final = 1.61661 6.879e-05 Force max component initial, final = 1.43384 5.02684e-05 Final line search alpha, max atom move = 1 5.02684e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30758 | 0.30758 | 0.30758 | 0.0 | 61.84 Neigh | 0.11905 | 0.11905 | 0.11905 | 0.0 | 23.94 Comm | 0.01861 | 0.01861 | 0.01861 | 0.0 | 3.74 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.12 Other | | 0.05141 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 196 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 : 68313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68313 -235.18808 -235.18808 317.05347 210.054 238.76916 502.33726 -235.18808 0 68400 -235.19347 -235.19347 -14.949231 -2.3357592 5.9520085 -48.463942 -235.19347 0 68500 -235.19365 -235.19365 -13.935773 -15.225686 -13.221698 -13.359934 -235.19365 0 68600 -235.19367 -235.19367 0.27508973 0.24154816 -0.15550092 0.73922196 -235.19367 0 68700 -235.19367 -235.19367 0.0027017529 0.0035793004 -0.0078168443 0.012342803 -235.19367 0 68800 -235.19367 -235.19367 0.012516463 0.015095196 -0.0015596553 0.02401385 -235.19367 0 68900 -235.19367 -235.19367 0.0018859875 0.0034229791 -0.0059506715 0.0081856549 -235.19367 0 69000 -235.19367 -235.19367 0.0006956846 0.0004451234 0.0031685198 -0.0015265894 -235.19367 0 69020 -235.19367 -235.19367 -0.00022231733 -0.00021191551 -0.00023506551 -0.00021997096 -235.19367 0 Loop time of 0.35365 on 1 procs for 707 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.18808155 -235.19367095 -235.19367095 Force two-norm initial, final = 1.28706 1.99911e-06 Force max component initial, final = 1.07894 5.05103e-07 Final line search alpha, max atom move = 0.5 2.52551e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22176 | 0.22176 | 0.22176 | 0.0 | 62.71 Neigh | 0.069836 | 0.069836 | 0.069836 | 0.0 | 19.75 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 5.10 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.20 Other | | 0.04318 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 290 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69020 -235.19289 -235.19289 275.90316 196.99422 231.14568 399.56959 -235.19289 0 69100 -235.19517 -235.19517 -2.9857698 1.5634698 1.8873271 -12.408106 -235.19517 0 69200 -235.19525 -235.19525 6.9895641 4.2239169 4.0508917 12.693884 -235.19525 0 69300 -235.1953 -235.1953 -10.955797 -14.856076 -15.222246 -2.7890686 -235.1953 0 69400 -235.19549 -235.19549 -4.57749 -7.0350182 -0.44985767 -6.247594 -235.19549 0 69500 -235.19551 -235.19551 -0.72430323 -0.67452605 -0.86646577 -0.63191786 -235.19551 0 69600 -235.19551 -235.19551 -0.025499412 0.015198972 -0.095834204 0.0041369972 -235.19551 0 69700 -235.19551 -235.19551 0.0054928967 0.0156586 -0.01750014 0.01832023 -235.19551 0 69782 -235.19551 -235.19551 2.7621255e-05 0.0010400966 0.001796146 -0.0027533788 -235.19551 0 Loop time of 0.54364 on 1 procs for 762 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192894547 -235.195506129 -235.195506129 Force two-norm initial, final = 1.08366 7.43354e-06 Force max component initial, final = 0.858588 5.91664e-06 Final line search alpha, max atom move = 1 5.91664e-06 Iterations, force evaluations = 762 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24626 | 0.24626 | 0.24626 | 0.0 | 45.30 Neigh | 0.22647 | 0.22647 | 0.22647 | 0.0 | 41.66 Comm | 0.025723 | 0.025723 | 0.025723 | 0.0 | 4.73 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.13 Other | | 0.04438 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 621 Dangerous builds = 585 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69782 -235.19604 -235.19604 275.82284 208.50685 231.0675 387.89417 -235.19604 0 69800 -235.197 -235.197 -22.494158 -65.763074 -68.214278 66.494878 -235.197 0 69900 -235.19828 -235.19828 1.2940509 1.8428234 2.1844719 -0.1451425 -235.19828 0 70000 -235.19832 -235.19832 1.0300611 1.0678446 -2.4014156 4.4237542 -235.19832 0 70100 -235.19833 -235.19833 -0.042989298 -0.07497332 -0.088067747 0.034073173 -235.19833 0 70200 -235.19833 -235.19833 -0.11158001 -0.15549585 -0.09462255 -0.084621628 -235.19833 0 70278 -235.19833 -235.19833 -0.014604446 -0.013434199 -0.017708358 -0.012670781 -235.19833 0 Loop time of 0.263671 on 1 procs for 496 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196044636 -235.198331849 -235.198331849 Force two-norm initial, final = 1.0738 5.95127e-05 Force max component initial, final = 0.833809 3.80746e-05 Final line search alpha, max atom move = 1 3.80746e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15825 | 0.15825 | 0.15825 | 0.0 | 60.02 Neigh | 0.063083 | 0.063083 | 0.063083 | 0.0 | 23.92 Comm | 0.013266 | 0.013266 | 0.013266 | 0.0 | 5.03 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.04 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.16 Other | | 0.02854 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 265 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70278 -235.19975 -235.19975 256.54156 200.9584 215.15063 353.51564 -235.19975 0 70300 -235.20117 -235.20117 -10.120122 -7.4124672 -7.2681227 -15.679775 -235.20117 0 70400 -235.20153 -235.20153 0.74762196 -0.23004951 1.0582756 1.4146397 -235.20153 0 70500 -235.20155 -235.20155 -1.2928662 -0.10195461 0.14828262 -3.9249266 -235.20155 0 70600 -235.20155 -235.20155 -0.14507509 -0.27537065 -0.38360017 0.22374556 -235.20155 0 70700 -235.20155 -235.20155 0.0090348914 0.014722527 0.0014841632 0.010897984 -235.20155 0 70800 -235.20155 -235.20155 0.018512032 0.0092004543 0.02243355 0.023902091 -235.20155 0 70900 -235.20155 -235.20155 0.044383338 0.033467672 0.04248335 0.057198991 -235.20155 0 71000 -235.20155 -235.20155 -0.0051382414 -0.0044854746 -0.0069545476 -0.0039747019 -235.20155 0 71100 -235.20155 -235.20155 -8.2305673e-05 0.00049615171 -0.00038858748 -0.00035448125 -235.20155 0 71200 -235.20155 -235.20155 -0.00075504641 -0.00071599355 -0.00091199244 -0.00063715324 -235.20155 0 71300 -235.20155 -235.20155 -3.8446962e-05 -6.7051727e-05 8.5138649e-05 -0.00013342781 -235.20155 0 71361 -235.20155 -235.20155 5.7565494e-08 6.3289813e-08 7.4012734e-08 3.5393935e-08 -235.20155 0 Loop time of 0.837003 on 1 procs for 1083 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199753565 -235.201553656 -235.201553656 Force two-norm initial, final = 0.993437 2.12271e-09 Force max component initial, final = 0.760187 4.6376e-10 Final line search alpha, max atom move = 0.5 2.3188e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62062 | 0.62062 | 0.62062 | 0.0 | 74.15 Neigh | 0.093743 | 0.093743 | 0.093743 | 0.0 | 11.20 Comm | 0.019743 | 0.019743 | 0.019743 | 0.0 | 2.36 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.11 Other | | 0.1018 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 210 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71361 -235.20346 -235.20346 220.90422 177.48444 185.80691 299.4213 -235.20346 0 71400 -235.20449 -235.20449 -55.793193 -34.258994 -34.130228 -98.990356 -235.20449 0 71500 -235.20468 -235.20468 0.0046661236 -0.49645426 0.22968946 0.28076318 -235.20468 0 71600 -235.20469 -235.20469 -0.026973488 -0.09947221 -0.093276593 0.11182834 -235.20469 0 71700 -235.20469 -235.20469 0.22657558 0.2106621 -0.033418923 0.50248356 -235.20469 0 71800 -235.20469 -235.20469 0.044620635 0.034531104 0.042893724 0.056437078 -235.20469 0 71890 -235.20469 -235.20469 0.0022467857 0.0033253552 0.00093716418 0.0024778378 -235.20469 0 Loop time of 0.341143 on 1 procs for 529 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203456469 -235.204693682 -235.204693682 Force two-norm initial, final = 0.852121 1.33151e-05 Force max component initial, final = 0.644081 7.1549e-06 Final line search alpha, max atom move = 1 7.1549e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21545 | 0.21545 | 0.21545 | 0.0 | 63.15 Neigh | 0.072146 | 0.072146 | 0.072146 | 0.0 | 21.15 Comm | 0.024824 | 0.024824 | 0.024824 | 0.0 | 7.28 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.14 Other | | 0.02819 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 160 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 : 71890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71890 -235.20667 -235.20667 170.90827 140.39619 144.41285 227.91577 -235.20667 0 71900 -235.207 -235.207 4.4351525 10.274444 9.9589766 -6.9279627 -235.207 0 72000 -235.20735 -235.20735 -0.17458534 0.25586631 0.31624576 -1.0958681 -235.20735 0 72100 -235.20736 -235.20736 -2.0731003 -1.5821238 -2.8711923 -1.7659847 -235.20736 0 72200 -235.20736 -235.20736 -0.03284157 0.004782331 -0.070075515 -0.033231528 -235.20736 0 72300 -235.20736 -235.20736 -0.0008071029 -0.014739181 -0.012056817 0.024374689 -235.20736 0 72400 -235.20736 -235.20736 -0.00016822412 -0.00084634221 0.00087771009 -0.00053604026 -235.20736 0 72500 -235.20736 -235.20736 -0.0014211478 -0.0018821045 -0.0028805715 0.00049923257 -235.20736 0 72600 -235.20736 -235.20736 -6.1818648e-06 -1.7433852e-05 -1.7109532e-05 1.599779e-05 -235.20736 0 72609 -235.20736 -235.20736 -2.6913959e-06 -4.3432755e-06 -1.6233239e-06 -2.1075885e-06 -235.20736 0 Loop time of 0.324301 on 1 procs for 719 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.206671669 -235.207361339 -235.207361339 Force two-norm initial, final = 0.656933 1.81803e-07 Force max component initial, final = 0.490408 5.40372e-08 Final line search alpha, max atom move = 0.5 2.70186e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23652 | 0.23652 | 0.23652 | 0.0 | 72.93 Neigh | 0.030041 | 0.030041 | 0.030041 | 0.0 | 9.26 Comm | 0.012865 | 0.012865 | 0.012865 | 0.0 | 3.97 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.05 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.19 Other | | 0.0441 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 148 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 : 72609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72609 -235.20879 -235.20879 103.18606 87.425209 86.272626 135.86034 -235.20879 0 72700 -235.20903 -235.20903 0.048432718 3.767742 -2.5794446 -1.0429992 -235.20903 0 72800 -235.20904 -235.20904 0.055488516 -3.3760646e-05 0.087762201 0.078737108 -235.20904 0 72900 -235.20904 -235.20904 0.031174426 0.019577115 0.042870697 0.031075466 -235.20904 0 73000 -235.20904 -235.20904 5.4265785e-05 0.0012744451 -0.00086346579 -0.00024818195 -235.20904 0 73100 -235.20904 -235.20904 3.5515005e-06 6.3279292e-06 -6.5632279e-07 4.9828949e-06 -235.20904 0 73200 -235.20904 -235.20904 5.9218644e-08 6.2029808e-08 5.938544e-08 5.6240684e-08 -235.20904 0 73300 -235.20904 -235.20904 -7.7201872e-09 3.4263641e-09 -7.808725e-09 -1.8778201e-08 -235.20904 0 73317 -235.20904 -235.20904 6.7534609e-10 6.4271901e-10 -2.3615094e-09 3.7448286e-09 -235.20904 0 Loop time of 0.301664 on 1 procs for 708 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208793117 -235.209036951 -235.209036951 Force two-norm initial, final = 0.395658 1.0281e-11 Force max component initial, final = 0.292397 8.06028e-12 Final line search alpha, max atom move = 1 8.06028e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21582 | 0.21582 | 0.21582 | 0.0 | 71.54 Neigh | 0.018516 | 0.018516 | 0.018516 | 0.0 | 6.14 Comm | 0.011581 | 0.011581 | 0.011581 | 0.0 | 3.84 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.20 Other | | 0.05503 | | | 18.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 84 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73317 -235.20917 -235.20917 8.3690108 7.2208639 6.9242267 10.961942 -235.20917 0 73400 -235.20917 -235.20917 -0.0031295911 -0.0018154704 -0.0027628321 -0.0048104708 -235.20917 0 73460 -235.20917 -235.20917 0.014859581 0.012030966 0.023819399 0.0087283779 -235.20917 0 Loop time of 0.0550978 on 1 procs for 143 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20916647 -235.209168051 -235.209168051 Force two-norm initial, final = 0.0320669 6.09474e-05 Force max component initial, final = 0.0235954 5.12712e-05 Final line search alpha, max atom move = 1 5.12712e-05 Iterations, force evaluations = 143 285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04276 | 0.04276 | 0.04276 | 0.0 | 77.61 Neigh | 0.0014689 | 0.0014689 | 0.0014689 | 0.0 | 2.67 Comm | 0.0023751 | 0.0023751 | 0.0023751 | 0.0 | 4.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.05 Modify | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.25 Other | | 0.008326 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8412 ave 8412 max 8412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8412 Ave neighs/atom = 72.5172 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73460 -235.20754 -235.20754 -92.822173 -79.533258 -78.08842 -120.84484 -235.20754 0 73500 -235.20771 -235.20771 -0.48089596 6.1055872 -4.2673343 -3.2809408 -235.20771 0 73600 -235.20772 -235.20772 0.027026326 -0.024872541 1.1618495 -1.055898 -235.20772 0 73700 -235.20772 -235.20772 0.027648418 0.019641196 0.071345561 -0.0080415025 -235.20772 0 73800 -235.20772 -235.20772 0.045459505 0.070823668 0.01686004 0.048694807 -235.20772 0 73900 -235.20772 -235.20772 0.020975495 0.0095892163 0.02597676 0.02736051 -235.20772 0 74000 -235.20772 -235.20772 0.0019006242 -0.010382543 0.0123505 0.0037339159 -235.20772 0 74027 -235.20772 -235.20772 -0.024172403 -0.01126879 -0.037335623 -0.023912797 -235.20772 0 Loop time of 0.238896 on 1 procs for 567 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207535402 -235.207720138 -235.207720138 Force two-norm initial, final = 0.355141 0.000100625 Force max component initial, final = 0.260119 8.03582e-05 Final line search alpha, max atom move = 1 8.03582e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1897 | 0.1897 | 0.1897 | 0.0 | 79.41 Neigh | 0.014048 | 0.014048 | 0.014048 | 0.0 | 5.88 Comm | 0.0087492 | 0.0087492 | 0.0087492 | 0.0 | 3.66 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.05 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.19 Other | | 0.02583 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 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 : 74027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74027 -235.20455 -235.20455 -169.87683 -141.8175 -146.11064 -221.70234 -235.20455 0 74100 -235.20515 -235.20515 0.6676064 -0.42712754 1.0040132 1.4259336 -235.20515 0 74200 -235.20517 -235.20517 -0.03509592 -0.27954412 -0.14464089 0.31889725 -235.20517 0 74300 -235.20517 -235.20517 -0.24307477 -0.22061305 -0.22685661 -0.28175464 -235.20517 0 74400 -235.20517 -235.20517 0.083364354 0.080802116 0.063820428 0.10547052 -235.20517 0 74500 -235.20517 -235.20517 0.011171948 0.012746823 0.010608497 0.010160524 -235.20517 0 74600 -235.20517 -235.20517 0.0032221676 0.003341412 0.0026828431 0.0036422475 -235.20517 0 74700 -235.20517 -235.20517 0.00017547413 0.00020339427 0.00016612971 0.00015689843 -235.20517 0 74800 -235.20517 -235.20517 -1.2947839e-07 -1.2378909e-07 -1.0624373e-07 -1.5840234e-07 -235.20517 0 74868 -235.20517 -235.20517 2.3128502e-09 3.3324105e-09 1.4971516e-09 2.1089887e-09 -235.20517 0 Loop time of 0.32755 on 1 procs for 841 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204553314 -235.205167146 -235.205167146 Force two-norm initial, final = 0.650079 1.23569e-11 Force max component initial, final = 0.477159 7.17102e-12 Final line search alpha, max atom move = 1 7.17102e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24992 | 0.24992 | 0.24992 | 0.0 | 76.30 Neigh | 0.015656 | 0.015656 | 0.015656 | 0.0 | 4.78 Comm | 0.013083 | 0.013083 | 0.013083 | 0.0 | 3.99 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.04 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.20 Other | | 0.04813 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74868 -235.20094 -235.20094 -226.50626 -185.79444 -195.69776 -298.02659 -235.20094 0 74900 -235.20193 -235.20193 -4.5076418 -6.3362978 -6.35752 -0.82910758 -235.20193 0 75000 -235.20208 -235.20208 0.4231692 0.52234875 0.53840804 0.20875081 -235.20208 0 75100 -235.20208 -235.20208 0.18491224 0.22302622 0.41515603 -0.083445539 -235.20208 0 75200 -235.20208 -235.20208 0.021894911 -0.034440536 0.071300239 0.028825029 -235.20208 0 75300 -235.20208 -235.20208 -7.1217663e-05 0.00023079466 -0.00031173259 -0.00013271506 -235.20208 0 75394 -235.20208 -235.20208 -0.00064574775 3.8608586e-05 -0.00099614452 -0.00097970731 -235.20208 0 Loop time of 0.196068 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200938362 -235.202079169 -235.202079169 Force two-norm initial, final = 0.8681 3.18466e-06 Force max component initial, final = 0.641293 2.14311e-06 Final line search alpha, max atom move = 1 2.14311e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13177 | 0.13177 | 0.13177 | 0.0 | 67.21 Neigh | 0.028396 | 0.028396 | 0.028396 | 0.0 | 14.48 Comm | 0.0098314 | 0.0098314 | 0.0098314 | 0.0 | 5.01 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.04 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.22 Other | | 0.02555 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 138 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 : 75394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75394 -235.19716 -235.19716 -266.01891 -213.53227 -231.30608 -353.21838 -235.19716 0 75400 -235.19751 -235.19751 -53.754148 -30.353377 -31.459866 -99.449202 -235.19751 0 75500 -235.19859 -235.19859 -3.4647 -0.54812039 -0.41645311 -9.4295265 -235.19859 0 75600 -235.19865 -235.19865 5.6152473 3.182335 3.0868991 10.576508 -235.19865 0 75700 -235.19869 -235.19869 -4.8628548 -6.3907164 -6.4854821 -1.7123659 -235.19869 0 75800 -235.19882 -235.19882 0.16449073 0.55183193 0.19580364 -0.25416337 -235.19882 0 75900 -235.19884 -235.19884 0.057471076 0.23788891 -0.088640426 0.023164739 -235.19884 0 76000 -235.19884 -235.19884 0.084104781 0.26984839 -0.061260362 0.04372631 -235.19884 0 76100 -235.19884 -235.19884 0.65319096 0.77866745 0.62262103 0.5582844 -235.19884 0 76200 -235.19884 -235.19884 0.12651382 0.12333142 0.068074771 0.18813528 -235.19884 0 76300 -235.19884 -235.19884 0.026573774 0.038027267 0.066726023 -0.025031969 -235.19884 0 76400 -235.19884 -235.19884 0.021622232 0.036899786 0.0118263 0.01614061 -235.19884 0 76500 -235.19884 -235.19884 0.024600241 0.029371838 0.01781245 0.026616435 -235.19884 0 76584 -235.19884 -235.19884 4.8298473e-05 6.6328978e-05 0.00010486725 -2.6300813e-05 -235.19884 0 Loop time of 0.717135 on 1 procs for 1190 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197162675 -235.198841229 -235.198841229 Force two-norm initial, final = 1.02138 1.45021e-06 Force max component initial, final = 0.759842 3.35344e-07 Final line search alpha, max atom move = 1 3.35344e-07 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40078 | 0.40078 | 0.40078 | 0.0 | 55.89 Neigh | 0.21413 | 0.21413 | 0.21413 | 0.0 | 29.86 Comm | 0.039848 | 0.039848 | 0.039848 | 0.0 | 5.56 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.03 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.14 Other | | 0.06113 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 730 Dangerous builds = 703 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76584 -235.1938 -235.1938 -282.02746 -218.26432 -247.36209 -380.45597 -235.1938 0 76600 -235.19486 -235.19486 -43.824917 -80.736839 -86.82094 36.083029 -235.19486 0 76700 -235.19589 -235.19589 0.08478289 -0.46060608 -0.45474536 1.1697001 -235.19589 0 76800 -235.19591 -235.19591 -0.039093714 -0.29791346 0.19641313 -0.015780811 -235.19591 0 76900 -235.19591 -235.19591 -0.25000114 -0.43883904 -0.19719612 -0.11396825 -235.19591 0 77000 -235.19591 -235.19591 -0.0064862631 -0.0073722267 -0.0030212535 -0.0090653091 -235.19591 0 77100 -235.19591 -235.19591 -3.2739247e-06 -5.9972821e-06 -7.5432553e-06 3.7187632e-06 -235.19591 0 77136 -235.19591 -235.19591 -1.3585089e-05 -1.0326032e-05 -1.5171745e-05 -1.525749e-05 -235.19591 0 Loop time of 0.223753 on 1 procs for 552 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193798587 -235.195914294 -235.195914294 Force two-norm initial, final = 1.0868 5.18351e-08 Force max component initial, final = 0.818165 3.28074e-08 Final line search alpha, max atom move = 1 3.28074e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1531 | 0.1531 | 0.1531 | 0.0 | 68.42 Neigh | 0.02896 | 0.02896 | 0.02896 | 0.0 | 12.94 Comm | 0.011075 | 0.011075 | 0.011075 | 0.0 | 4.95 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.22 Other | | 0.03002 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 134 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 : 77136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77136 -235.19151 -235.19151 -274.68503 -199.54697 -243.77261 -380.73552 -235.19151 0 77200 -235.19278 -235.19278 -12.348717 -27.342932 -29.591471 19.888252 -235.19278 0 77300 -235.19332 -235.19332 13.497973 18.045014 18.913712 3.5351931 -235.19332 0 77400 -235.19351 -235.19351 -10.572669 -9.6803257 -9.6620138 -12.375668 -235.19351 0 77500 -235.19373 -235.19373 -6.7285812 4.9332474 5.8058094 -30.9248 -235.19373 0 77600 -235.19385 -235.19385 2.1526224 1.9706246 2.1361416 2.351101 -235.19385 0 77700 -235.19387 -235.19387 0.1383177 0.16478454 0.081210777 0.16895777 -235.19387 0 77800 -235.19387 -235.19387 -0.038763012 -0.109676 -0.032141718 0.025528683 -235.19387 0 77900 -235.19387 -235.19387 -0.072211483 -0.023521935 -0.10805458 -0.085057936 -235.19387 0 78000 -235.19387 -235.19387 -0.0015509923 0.00028186554 0.011349313 -0.016284155 -235.19387 0 78100 -235.19387 -235.19387 -0.0006133969 0.014742101 -0.0093471137 -0.0072351776 -235.19387 0 78200 -235.19387 -235.19387 0.0036656289 0.0043330809 0.0028765067 0.0037872992 -235.19387 0 78230 -235.19387 -235.19387 0.00058484583 0.003987903 0.0017038657 -0.0039372312 -235.19387 0 Loop time of 1.09788 on 1 procs for 1094 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191509013 -235.193872991 -235.193872991 Force two-norm initial, final = 1.06636 1.26796e-05 Force max component initial, final = 0.81847 8.56898e-06 Final line search alpha, max atom move = 1 8.56898e-06 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63841 | 0.63841 | 0.63841 | 0.0 | 58.15 Neigh | 0.28086 | 0.28086 | 0.28086 | 0.0 | 25.58 Comm | 0.088541 | 0.088541 | 0.088541 | 0.0 | 8.06 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.09 Other | | 0.0889 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 797 Dangerous builds = 740 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78230 -235.19128 -235.19128 -255.5281 -165.57472 -224.85719 -376.1524 -235.19128 0 78300 -235.19422 -235.19422 -2.3252534 -5.4194059 -6.0694416 4.5130874 -235.19422 0 78400 -235.19425 -235.19425 4.1021146 5.1837862 5.4820485 1.640509 -235.19425 0 78500 -235.19433 -235.19433 -2.905295 -3.6786319 -3.8831596 -1.1540935 -235.19433 0 78600 -235.1945 -235.1945 1.2293307 2.034819 2.1143719 -0.46119876 -235.1945 0 78700 -235.19451 -235.19451 0.23803606 0.20906754 0.23751893 0.26752171 -235.19451 0 78800 -235.19451 -235.19451 0.076726815 0.006192982 0.17001635 0.053971114 -235.19451 0 78900 -235.19451 -235.19451 0.021384207 0.00088980929 -0.012984338 0.076247149 -235.19451 0 79000 -235.19451 -235.19451 -0.012256198 -0.038994329 0.015592581 -0.013366844 -235.19451 0 79057 -235.19451 -235.19451 0.011513424 0.010489019 0.013946133 0.010105121 -235.19451 0 Loop time of 0.474843 on 1 procs for 827 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191284422 -235.194509668 -235.194509668 Force two-norm initial, final = 1.01143 4.39508e-05 Force max component initial, final = 0.808318 2.99582e-05 Final line search alpha, max atom move = 1 2.99582e-05 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24216 | 0.24216 | 0.24216 | 0.0 | 51.00 Neigh | 0.14975 | 0.14975 | 0.14975 | 0.0 | 31.54 Comm | 0.037976 | 0.037976 | 0.037976 | 0.0 | 8.00 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.15 Other | | 0.04411 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 575 Dangerous builds = 517 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79057 -235.20316 -235.20316 -304.38236 -171.13116 -232.44612 -509.56982 -235.20316 0 79100 -235.20743 -235.20743 -34.999807 -5.4188884 3.1701856 -102.75072 -235.20743 0 79200 -235.21166 -235.21166 41.121647 24.80271 21.316122 77.24611 -235.21166 0 79300 -235.21353 -235.21353 -36.045084 -42.954644 -45.578881 -19.601729 -235.21353 0 79400 -235.2144 -235.2144 -12.330383 -1.7947788 0.91020458 -36.106576 -235.2144 0 79500 -235.21623 -235.21623 -19.011333 -21.811169 -23.296218 -11.926613 -235.21623 0 79600 -235.21638 -235.21638 2.9036233 6.4534861 -1.3511485 3.6085324 -235.21638 0 79700 -235.21639 -235.21639 0.67614124 1.0221003 0.98503144 0.021291961 -235.21639 0 79800 -235.21639 -235.21639 0.085060345 0.10313806 0.023739083 0.12830389 -235.21639 0 79900 -235.2181 -235.2181 -7.9248744 -12.665204 -9.4817868 -1.6276322 -235.2181 0 80000 -235.2189 -235.2189 10.427076 6.9283827 5.6829049 18.669942 -235.2189 0 80100 -235.21899 -235.21899 -7.4783936 -8.5205042 -9.0494102 -4.8652663 -235.21899 0 80200 -235.22121 -235.22121 -1.6406434 0.15446161 1.1163737 -6.1927656 -235.22121 0 80300 -235.22142 -235.22142 6.7981049 15.077438 8.8695696 -3.552693 -235.22142 0 80400 -235.22158 -235.22158 -4.8246512 -4.2847873 -1.6172823 -8.5718839 -235.22158 0 80500 -235.22159 -235.22159 -1.8539017 -2.4525491 0.092153334 -3.2013093 -235.22159 0 80600 -235.22159 -235.22159 -0.013430286 0.21751199 0.017144675 -0.27494752 -235.22159 0 80700 -235.22159 -235.22159 -0.097369037 -0.074417172 -0.09268843 -0.12500151 -235.22159 0 80800 -235.22159 -235.22159 -0.068191983 -0.042620772 -0.088277778 -0.073677399 -235.22159 0 80900 -235.22159 -235.22159 -0.0057619349 -0.0051660973 -0.0053546411 -0.0067650664 -235.22159 0 81000 -235.22159 -235.22159 1.3085904e-07 -6.279719e-06 -7.12759e-06 1.3799886e-05 -235.22159 0 81100 -235.22159 -235.22159 3.6825924e-06 2.9633588e-06 4.0477484e-06 4.0366699e-06 -235.22159 0 81200 -235.22159 -235.22159 2.180743e-10 1.0757573e-08 -1.2736318e-08 2.6329684e-09 -235.22159 0 81253 -235.22159 -235.22159 5.2442244e-08 5.5669697e-08 4.6905564e-08 5.4751472e-08 -235.22159 0 Loop time of 1.58104 on 1 procs for 2196 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203155482 -235.221589353 -235.221589353 Force two-norm initial, final = 1.26988 1.95808e-10 Force max component initial, final = 1.09457 1.19588e-10 Final line search alpha, max atom move = 1 1.19588e-10 Iterations, force evaluations = 2196 4390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94377 | 0.94377 | 0.94377 | 0.0 | 59.69 Neigh | 0.37806 | 0.37806 | 0.37806 | 0.0 | 23.91 Comm | 0.080555 | 0.080555 | 0.080555 | 0.0 | 5.10 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.03 Modify | 0.0022547 | 0.0022547 | 0.0022547 | 0.0 | 0.14 Other | | 0.176 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8299 ave 8299 max 8299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8299 Ave neighs/atom = 71.5431 Neighbor list builds = 1484 Dangerous builds = 1267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81253 -235.24636 -235.24636 -245.86145 -132.8243 -187.08412 -417.67593 -235.24636 0 81300 -235.2593 -235.2593 4.8621575 -16.022286 4.6384116 25.970346 -235.2593 0 81400 -235.26234 -235.26234 -12.706421 -25.478298 -33.958334 21.31737 -235.26234 0 81500 -235.26396 -235.26396 43.699052 69.980454 87.51947 -26.402769 -235.26396 0 81600 -235.27001 -235.27001 -1.9080058 0.043845303 1.114868 -6.8827308 -235.27001 0 81700 -235.2705 -235.2705 -1.2993927 -3.4485185 -4.7047479 4.2550884 -235.2705 0 81800 -235.27083 -235.27083 -6.6831286 -6.4842111 -6.9127783 -6.6523964 -235.27083 0 81900 -235.27092 -235.27092 -0.8263943 -0.48060012 -0.25900827 -1.7395745 -235.27092 0 82000 -235.27096 -235.27096 -5.2795694 -5.8193977 -4.6947499 -5.3245606 -235.27096 0 82100 -235.27097 -235.27097 0.002675957 -0.0051530027 -0.0039524837 0.017133358 -235.27097 0 82192 -235.27097 -235.27097 0.0052464043 0.0035992452 0.0060259323 0.0061140353 -235.27097 0 Loop time of 1.0833 on 1 procs for 939 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.24636126 -235.270965375 -235.270965375 Force two-norm initial, final = 1.03286 2.11388e-05 Force max component initial, final = 0.896868 1.31477e-05 Final line search alpha, max atom move = 1 1.31477e-05 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43934 | 0.43934 | 0.43934 | 0.0 | 40.56 Neigh | 0.51174 | 0.51174 | 0.51174 | 0.0 | 47.24 Comm | 0.046819 | 0.046819 | 0.046819 | 0.0 | 4.32 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.08 Other | | 0.0844 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 1001 Dangerous builds = 855 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82192 -235.32829 -235.32829 -163.0066 -35.15387 -94.298652 -359.56729 -235.32829 0 82200 -235.32922 -235.32922 -76.653391 -85.717154 -95.665708 -48.577311 -235.32922 0 82300 -235.33176 -235.33176 -5.3855325 1.4185842 7.2280348 -24.803217 -235.33176 0 82400 -235.33206 -235.33206 11.965452 8.6861756 6.1780406 21.032139 -235.33206 0 82500 -235.33216 -235.33216 -6.9524629 -7.8029549 -8.7967562 -4.2576775 -235.33216 0 82600 -235.33241 -235.33241 -5.9616172 -3.5453492 -0.2690663 -14.070436 -235.33241 0 82700 -235.33244 -235.33244 1.4120936 1.8326486 1.4543406 0.94929152 -235.33244 0 82800 -235.33245 -235.33245 -0.012069744 0.030188952 -0.023096705 -0.043301478 -235.33245 0 82900 -235.33245 -235.33245 0.0085560731 -0.0024488926 -0.016114737 0.044231849 -235.33245 0 83000 -235.33245 -235.33245 -0.00036322571 -0.00012011011 -0.0010905289 0.00012096188 -235.33245 0 83100 -235.33245 -235.33245 -3.4371067e-05 -2.721287e-05 -4.8875302e-05 -2.7025029e-05 -235.33245 0 83200 -235.33245 -235.33245 1.8532182e-06 -9.6546306e-07 5.3175248e-06 1.2075929e-06 -235.33245 0 83233 -235.33245 -235.33245 1.1780579e-06 1.3326311e-06 1.1972471e-06 1.0042955e-06 -235.33245 0 Loop time of 0.791235 on 1 procs for 1041 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328285329 -235.332450283 -235.332450283 Force two-norm initial, final = 0.8131 4.52664e-09 Force max component initial, final = 0.7713 2.85641e-09 Final line search alpha, max atom move = 1 2.85641e-09 Iterations, force evaluations = 1041 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5003 | 0.5003 | 0.5003 | 0.0 | 63.23 Neigh | 0.17701 | 0.17701 | 0.17701 | 0.0 | 22.37 Comm | 0.03293 | 0.03293 | 0.03293 | 0.0 | 4.16 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.13 Other | | 0.07976 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 724 Dangerous builds = 627 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83233 -235.38255 -235.38255 -125.20846 -47.225557 -55.133262 -273.26656 -235.38255 0 83300 -235.3843 -235.3843 18.400308 24.45705 30.974357 -0.23048468 -235.3843 0 83400 -235.38463 -235.38463 -6.1932124 -5.1536479 -4.3469566 -9.0790328 -235.38463 0 83500 -235.38478 -235.38478 0.78373234 1.8599194 3.0084279 -2.5171503 -235.38478 0 83600 -235.38483 -235.38483 -8.9726058 -9.6282109 -4.4706921 -12.818914 -235.38483 0 83700 -235.38484 -235.38484 0.12820591 -0.025441927 0.0094129502 0.40064671 -235.38484 0 83800 -235.38484 -235.38484 0.030746134 0.090937223 0.02012992 -0.018828742 -235.38484 0 83900 -235.38484 -235.38484 0.0097346998 0.0001800454 0.048807352 -0.019783298 -235.38484 0 84000 -235.38484 -235.38484 0.070858192 0.069928706 0.081795681 0.06085019 -235.38484 0 84100 -235.38484 -235.38484 0.072874362 0.088224346 0.06064812 0.069750621 -235.38484 0 84200 -235.38484 -235.38484 0.00098415444 -0.0026867184 0.0025389514 0.0031002304 -235.38484 0 84296 -235.38484 -235.38484 -9.6459748e-07 5.6820374e-05 0.00016395189 -0.00022366606 -235.38484 0 Loop time of 0.571479 on 1 procs for 1063 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.382551366 -235.384837517 -235.384837517 Force two-norm initial, final = 0.615196 1.13416e-06 Force max component initial, final = 0.586008 4.7981e-07 Final line search alpha, max atom move = 0.5 2.39905e-07 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33475 | 0.33475 | 0.33475 | 0.0 | 58.58 Neigh | 0.13088 | 0.13088 | 0.13088 | 0.0 | 22.90 Comm | 0.03023 | 0.03023 | 0.03023 | 0.0 | 5.29 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.19 Other | | 0.07438 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 506 Dangerous builds = 447 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84296 -235.42197 -235.42197 -109.9317 -79.92283 -25.125875 -224.74639 -235.42197 0 84300 -235.42219 -235.42219 30.583308 25.605541 21.550798 44.593585 -235.42219 0 84400 -235.42346 -235.42346 -16.774639 -19.359459 -21.869567 -9.0948919 -235.42346 0 84500 -235.42372 -235.42372 -12.939819 -10.990794 -8.1696153 -19.659049 -235.42372 0 84600 -235.42376 -235.42376 2.5401464 1.9598494 1.863492 3.7970979 -235.42376 0 84700 -235.42378 -235.42378 -0.26500599 -0.097221195 -0.35377587 -0.34402089 -235.42378 0 84800 -235.42378 -235.42378 0.046318378 -0.1218077 0.10060637 0.16015647 -235.42378 0 84900 -235.42378 -235.42378 0.00091594481 0.0026661916 -0.0019485564 0.0020301992 -235.42378 0 84909 -235.42378 -235.42378 -0.00054147692 -0.0009370917 0.0003924896 -0.0010798286 -235.42378 0 Loop time of 0.401655 on 1 procs for 613 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.421970492 -235.423779614 -235.423779614 Force two-norm initial, final = 0.522054 3.70586e-06 Force max component initial, final = 0.481855 2.31581e-06 Final line search alpha, max atom move = 1 2.31581e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20096 | 0.20096 | 0.20096 | 0.0 | 50.03 Neigh | 0.13567 | 0.13567 | 0.13567 | 0.0 | 33.78 Comm | 0.019566 | 0.019566 | 0.019566 | 0.0 | 4.87 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.15 Other | | 0.04473 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 449 Dangerous builds = 400 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84909 -235.44863 -235.44863 -78.549343 -64.352673 4.9755126 -176.27087 -235.44863 0 85000 -235.45026 -235.45026 2.9623214 2.9303236 2.9456667 3.0109737 -235.45026 0 85100 -235.45029 -235.45029 -0.024757269 -1.0509371 1.3456335 -0.36896821 -235.45029 0 85200 -235.45029 -235.45029 -0.003098948 -0.095867856 0.082687652 0.0038833598 -235.45029 0 85300 -235.45029 -235.45029 -0.13116235 -0.24953344 -0.20964001 0.065686398 -235.45029 0 85400 -235.45029 -235.45029 -0.018476256 -0.058256131 0.024950931 -0.022123568 -235.45029 0 85500 -235.45029 -235.45029 -0.00061839626 0.013231323 0.0032626075 -0.018349119 -235.45029 0 85600 -235.45029 -235.45029 0.018796837 0.013365702 0.021842412 0.021182396 -235.45029 0 85700 -235.45029 -235.45029 -0.00060796828 -0.00038400174 -0.0013485176 -9.1385465e-05 -235.45029 0 85800 -235.45029 -235.45029 -1.0966129e-07 -2.9901082e-07 -2.7577391e-07 2.4580087e-07 -235.45029 0 85900 -235.45029 -235.45029 -2.2988048e-08 -1.8026688e-08 3.5235152e-07 -4.0328898e-07 -235.45029 0 85961 -235.45029 -235.45029 -2.7885076e-09 9.1471908e-10 -4.5839086e-09 -4.6963334e-09 -235.45029 0 Loop time of 0.635337 on 1 procs for 1052 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.448627235 -235.450293872 -235.450293872 Force two-norm initial, final = 0.410538 2.01793e-11 Force max component initial, final = 0.377851 1.00707e-11 Final line search alpha, max atom move = 1 1.00707e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45141 | 0.45141 | 0.45141 | 0.0 | 71.05 Neigh | 0.051255 | 0.051255 | 0.051255 | 0.0 | 8.07 Comm | 0.028808 | 0.028808 | 0.028808 | 0.0 | 4.53 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.15 Other | | 0.1027 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 186 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 : 85961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85961 -235.46517 -235.46517 -61.47029 -51.467708 14.839609 -147.78277 -235.46517 0 86000 -235.46698 -235.46698 -3.5607096 4.2189115 7.9490277 -22.850068 -235.46698 0 86100 -235.46704 -235.46704 -1.8102476 -3.0413298 -2.7289452 0.33953214 -235.46704 0 86200 -235.46704 -235.46704 -0.026843442 -0.058162769 0.12296484 -0.1453324 -235.46704 0 86300 -235.46705 -235.46705 -0.0030749287 -0.069977687 -0.09517346 0.15592636 -235.46705 0 86400 -235.46705 -235.46705 0.015844269 -0.01434823 0.036245111 0.025635927 -235.46705 0 86500 -235.46705 -235.46705 0.010530956 0.0036867307 0.011309083 0.016597054 -235.46705 0 86600 -235.46705 -235.46705 0.016083766 0.041598815 0.0053668206 0.0012856617 -235.46705 0 86700 -235.46705 -235.46705 0.0039998348 -0.0073693714 0.0060032028 0.013365673 -235.46705 0 86800 -235.46705 -235.46705 0.0012129908 0.0027891999 0.0014837258 -0.00063395331 -235.46705 0 86900 -235.46705 -235.46705 0.0067973843 0.004097001 0.0093444065 0.0069507454 -235.46705 0 Loop time of 0.397955 on 1 procs for 939 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.465167866 -235.467045147 -235.467045147 Force two-norm initial, final = 0.345585 2.84624e-05 Force max component initial, final = 0.316745 2.00176e-05 Final line search alpha, max atom move = 1 2.00176e-05 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30591 | 0.30591 | 0.30591 | 0.0 | 76.87 Neigh | 0.023129 | 0.023129 | 0.023129 | 0.0 | 5.81 Comm | 0.016401 | 0.016401 | 0.016401 | 0.0 | 4.12 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.04 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.22 Other | | 0.0515 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 116 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86900 -235.47501 -235.47501 -44.015942 -38.436985 17.924227 -111.53507 -235.47501 0 87000 -235.47657 -235.47657 0.32961007 0.17903456 0.14159459 0.66820107 -235.47657 0 87100 -235.47658 -235.47658 -0.29359079 -0.10139846 -0.23662924 -0.54274466 -235.47658 0 87200 -235.47658 -235.47658 6.0192118e-05 -1.3928654e-05 -0.00011707139 0.0003115764 -235.47658 0 87207 -235.47658 -235.47658 -0.0048904805 -0.004897115 -0.0048358185 -0.0049385081 -235.47658 0 Loop time of 0.205737 on 1 procs for 307 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475009189 -235.476582861 -235.476582861 Force two-norm initial, final = 0.263402 1.92279e-05 Force max component initial, final = 0.239028 1.05882e-05 Final line search alpha, max atom move = 1 1.05882e-05 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12408 | 0.12408 | 0.12408 | 0.0 | 60.31 Neigh | 0.051621 | 0.051621 | 0.051621 | 0.0 | 25.09 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 7.23 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.03 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.12 Other | | 0.01487 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 119 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 : 87207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87207 -235.47859 -235.47859 -10.203691 -24.305942 24.488073 -30.793204 -235.47859 0 87300 -235.47875 -235.47875 -0.47279369 -0.77299559 0.1755807 -0.82096619 -235.47875 0 87400 -235.47875 -235.47875 -0.03475167 -0.06088673 -0.063162141 0.01979386 -235.47875 0 87500 -235.47875 -235.47875 -0.077736945 -0.13840218 -0.063194053 -0.031614606 -235.47875 0 87600 -235.47875 -235.47875 0.00056457225 0.00085677703 0.0013616895 -0.00052474979 -235.47875 0 87700 -235.47875 -235.47875 0.00066624658 0.00041989125 0.00041095414 0.0011678944 -235.47875 0 87800 -235.47875 -235.47875 3.6241481e-07 3.0356718e-07 -5.0354018e-07 1.2872174e-06 -235.47875 0 87900 -235.47875 -235.47875 1.9158231e-08 -2.6971578e-07 2.7057859e-07 5.6611886e-08 -235.47875 0 87935 -235.47875 -235.47875 4.981861e-09 7.049022e-09 1.3781672e-10 7.7587442e-09 -235.47875 0 Loop time of 0.557302 on 1 procs for 728 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478593403 -235.478746647 -235.478746647 Force two-norm initial, final = 0.10101 3.62817e-11 Force max component initial, final = 0.0659847 1.66279e-11 Final line search alpha, max atom move = 1 1.66279e-11 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43991 | 0.43991 | 0.43991 | 0.0 | 78.94 Neigh | 0.009275 | 0.009275 | 0.009275 | 0.0 | 1.66 Comm | 0.037973 | 0.037973 | 0.037973 | 0.0 | 6.81 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.13 Other | | 0.06929 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8450 ave 8450 max 8450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8450 Ave neighs/atom = 72.8448 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 : 87935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87935 -235.47538 -235.47538 18.801347 -1.7752917 7.6269301 50.552401 -235.47538 0 88000 -235.47568 -235.47568 -0.031734616 -0.42209139 -0.18119426 0.5080818 -235.47568 0 88100 -235.47568 -235.47568 -0.060999214 -0.10589711 0.080612808 -0.15771334 -235.47568 0 88200 -235.47568 -235.47568 -0.029822177 -0.036340408 0.065035182 -0.11816131 -235.47568 0 88300 -235.47568 -235.47568 0.00048012166 0.0046205142 -0.0010514305 -0.0021287187 -235.47568 0 88400 -235.47568 -235.47568 0.00010527087 -0.00034216269 -0.0015368989 0.0021948742 -235.47568 0 88500 -235.47568 -235.47568 2.6507777e-05 -3.9539715e-05 4.8764702e-05 7.0298344e-05 -235.47568 0 88600 -235.47568 -235.47568 1.5975045e-07 2.26179e-07 1.5311143e-07 9.9960907e-08 -235.47568 0 88700 -235.47568 -235.47568 1.0790314e-08 1.3828678e-08 3.7725386e-09 1.4769727e-08 -235.47568 0 88719 -235.47568 -235.47568 2.761759e-09 3.2567821e-09 3.0688488e-09 1.959646e-09 -235.47568 0 Loop time of 0.6148 on 1 procs for 784 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475378648 -235.47568181 -235.47568181 Force two-norm initial, final = 0.113742 1.10339e-11 Force max component initial, final = 0.108322 6.9797e-12 Final line search alpha, max atom move = 1 6.9797e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45181 | 0.45181 | 0.45181 | 0.0 | 73.49 Neigh | 0.034934 | 0.034934 | 0.034934 | 0.0 | 5.68 Comm | 0.026154 | 0.026154 | 0.026154 | 0.0 | 4.25 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.13 Other | | 0.101 | | | 16.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 50 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 : 88719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88719 -235.47079 -235.47079 29.277365 -7.8730799 24.913036 70.792139 -235.47079 0 88800 -235.47129 -235.47129 0.98042458 1.4785249 0.90887995 0.55386889 -235.47129 0 88900 -235.47129 -235.47129 -0.031479921 -0.028557501 -0.014512345 -0.051369918 -235.47129 0 89000 -235.47129 -235.47129 -0.0045653484 -0.020268924 -0.017296276 0.023869155 -235.47129 0 89100 -235.47129 -235.47129 0.010887583 0.038996362 -0.019548406 0.013214791 -235.47129 0 89200 -235.47129 -235.47129 0.0054778367 0.0015087731 0.0090571501 0.0058675867 -235.47129 0 89205 -235.47129 -235.47129 -0.020433954 -0.02019004 -0.018530368 -0.022581455 -235.47129 0 Loop time of 0.449649 on 1 procs for 486 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470792679 -235.47129188 -235.47129188 Force two-norm initial, final = 0.166457 7.9089e-05 Force max component initial, final = 0.151698 4.83785e-05 Final line search alpha, max atom move = 1 4.83785e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35732 | 0.35732 | 0.35732 | 0.0 | 79.47 Neigh | 0.033197 | 0.033197 | 0.033197 | 0.0 | 7.38 Comm | 0.010286 | 0.010286 | 0.010286 | 0.0 | 2.29 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.12 Other | | 0.0482 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 63 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 : 89205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89205 -235.46333 -235.46333 -4.9798406 -47.44826 -0.12651987 32.635258 -235.46333 0 89300 -235.46356 -235.46356 -0.21525079 -0.21917876 -0.18360557 -0.24296806 -235.46356 0 89400 -235.46356 -235.46356 0.016934286 0.019954194 -0.055701234 0.086549898 -235.46356 0 89500 -235.46356 -235.46356 -0.056935225 -0.080426793 -0.033804861 -0.056574021 -235.46356 0 89600 -235.46356 -235.46356 0.018931559 0.027698997 0.013043982 0.016051698 -235.46356 0 89684 -235.46356 -235.46356 0.0001033067 0.00034691085 -0.00017178166 0.0001347909 -235.46356 0 Loop time of 0.37661 on 1 procs for 479 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.463328931 -235.463559036 -235.463559036 Force two-norm initial, final = 0.127032 2.40093e-06 Force max component initial, final = 0.101682 7.4363e-07 Final line search alpha, max atom move = 1 7.4363e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27821 | 0.27821 | 0.27821 | 0.0 | 73.87 Neigh | 0.019781 | 0.019781 | 0.019781 | 0.0 | 5.25 Comm | 0.020747 | 0.020747 | 0.020747 | 0.0 | 5.51 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.13 Other | | 0.05733 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 89684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89684 -235.44954 -235.44954 -50.547291 -103.47488 -19.415307 -28.751685 -235.44954 0 89700 -235.4496 -235.4496 0.55568364 1.7864198 1.2587065 -1.3780754 -235.4496 0 89800 -235.44961 -235.44961 -0.068009286 0.70276892 0.17743243 -1.0842292 -235.44961 0 89900 -235.44961 -235.44961 0.021701535 0.048020402 -0.007348538 0.024432743 -235.44961 0 89937 -235.44961 -235.44961 -0.0015042716 0.0056055657 -0.0042413862 -0.0058769943 -235.44961 0 Loop time of 0.233354 on 1 procs for 253 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.449538403 -235.449610702 -235.449610702 Force two-norm initial, final = 0.234071 2.38543e-05 Force max component initial, final = 0.221741 1.25912e-05 Final line search alpha, max atom move = 1 1.25912e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17002 | 0.17002 | 0.17002 | 0.0 | 72.86 Neigh | 0.0090082 | 0.0090082 | 0.0090082 | 0.0 | 3.86 Comm | 0.0053127 | 0.0053127 | 0.0053127 | 0.0 | 2.28 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.11 Other | | 0.0487 | | | 20.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 89937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89937 -235.42702 -235.42702 -80.103282 -145.36399 -33.927489 -61.018367 -235.42702 0 90000 -235.42715 -235.42715 -5.507653 -6.0351233 -1.467822 -9.0200136 -235.42715 0 90100 -235.42715 -235.42715 0.12352861 0.069696238 0.13965976 0.16122983 -235.42715 0 90200 -235.42715 -235.42715 -0.045263663 -0.026464782 -0.091196882 -0.018129325 -235.42715 0 90284 -235.42715 -235.42715 -0.0021101538 0.00084074116 -0.013166771 0.0059955681 -235.42715 0 Loop time of 0.308259 on 1 procs for 347 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427015439 -235.427154997 -235.427154997 Force two-norm initial, final = 0.345684 3.71441e-05 Force max component initial, final = 0.311469 2.81979e-05 Final line search alpha, max atom move = 1 2.81979e-05 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23633 | 0.23633 | 0.23633 | 0.0 | 76.67 Neigh | 0.04126 | 0.04126 | 0.04126 | 0.0 | 13.38 Comm | 0.0073543 | 0.0073543 | 0.0073543 | 0.0 | 2.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.15 Other | | 0.02282 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90284 -235.39645 -235.39645 -80.962901 -149.29546 -43.1123 -50.480949 -235.39645 0 90300 -235.39657 -235.39657 1.7008558 8.4317362 2.6030142 -5.932183 -235.39657 0 90400 -235.39659 -235.39659 0.64275051 1.2776553 0.51458401 0.1360122 -235.39659 0 90500 -235.39659 -235.39659 0.008923874 -0.049313467 0.017545412 0.058539677 -235.39659 0 90600 -235.39659 -235.39659 0.053384625 0.090525114 -0.070375455 0.14000421 -235.39659 0 90700 -235.39659 -235.39659 0.0012929408 0.0023648339 0.0029720658 -0.0014580773 -235.39659 0 90764 -235.39659 -235.39659 0.00087310867 0.00095226295 0.00035202295 0.0013150401 -235.39659 0 Loop time of 0.409367 on 1 procs for 480 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.396451316 -235.396593593 -235.396593593 Force two-norm initial, final = 0.350307 3.5607e-06 Force max component initial, final = 0.319836 2.8163e-06 Final line search alpha, max atom move = 1 2.8163e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29794 | 0.29794 | 0.29794 | 0.0 | 72.78 Neigh | 0.026384 | 0.026384 | 0.026384 | 0.0 | 6.44 Comm | 0.0094287 | 0.0094287 | 0.0094287 | 0.0 | 2.30 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.13 Other | | 0.075 | | | 18.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 90764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90764 -235.36232 -235.36232 -42.808577 -93.639488 -42.624207 7.8379652 -235.36232 0 90800 -235.36261 -235.36261 -3.726865 -4.7199876 -4.1143322 -2.3462752 -235.36261 0 90900 -235.36261 -235.36261 -0.083079095 -0.15116356 -0.05928398 -0.038789742 -235.36261 0 91000 -235.36261 -235.36261 -0.056238063 -0.035404631 -0.099019124 -0.034290434 -235.36261 0 91100 -235.36261 -235.36261 -0.037228171 -0.051511895 -0.042042549 -0.01813007 -235.36261 0 91200 -235.36261 -235.36261 0.045156177 0.067099117 0.011059302 0.057310111 -235.36261 0 91300 -235.36261 -235.36261 0.038892412 0.057532746 -0.0058972046 0.065041695 -235.36261 0 91400 -235.36261 -235.36261 0.013170199 0.0091503998 0.016843265 0.013516931 -235.36261 0 91500 -235.36261 -235.36261 -0.00035063428 0.0053944855 -0.015891709 0.0094453205 -235.36261 0 91600 -235.36261 -235.36261 -0.0001495203 -0.00016471545 -0.00010735623 -0.00017648922 -235.36261 0 91631 -235.36261 -235.36261 5.4800865e-06 5.5410071e-06 5.3325905e-06 5.5666619e-06 -235.36261 0 Loop time of 0.713305 on 1 procs for 867 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.362316991 -235.362608224 -235.362608224 Force two-norm initial, final = 0.224365 2.07042e-08 Force max component initial, final = 0.200568 1.19194e-08 Final line search alpha, max atom move = 1 1.19194e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55429 | 0.55429 | 0.55429 | 0.0 | 77.71 Neigh | 0.027967 | 0.027967 | 0.027967 | 0.0 | 3.92 Comm | 0.052304 | 0.052304 | 0.052304 | 0.0 | 7.33 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.12 Other | | 0.0777 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 44 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 : 91631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91631 -235.33458 -235.33458 31.591471 23.9623 -29.415602 100.22771 -235.33458 0 91700 -235.33603 -235.33603 6.4864801 8.9276667 10.650952 -0.11917801 -235.33603 0 91800 -235.33607 -235.33607 0.68811861 2.4147902 0.49706999 -0.84750435 -235.33607 0 91900 -235.33607 -235.33607 -0.21524197 -0.16584328 -0.22499765 -0.25488499 -235.33607 0 92000 -235.33607 -235.33607 -0.0011208725 0.01069687 0.021961001 -0.036020489 -235.33607 0 92100 -235.33607 -235.33607 -0.0034192676 -0.0025043737 -0.0041099424 -0.0036434867 -235.33607 0 92200 -235.33607 -235.33607 -0.0063868591 -0.0082652474 -0.0071072959 -0.0037880341 -235.33607 0 92269 -235.33607 -235.33607 0.00047398145 0.00013220418 0.00012988691 0.0011598533 -235.33607 0 Loop time of 0.376999 on 1 procs for 638 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334581305 -235.336069386 -235.336069386 Force two-norm initial, final = 0.241668 2.76769e-06 Force max component initial, final = 0.214659 2.48351e-06 Final line search alpha, max atom move = 1 2.48351e-06 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25988 | 0.25988 | 0.25988 | 0.0 | 68.93 Neigh | 0.040605 | 0.040605 | 0.040605 | 0.0 | 10.77 Comm | 0.010359 | 0.010359 | 0.010359 | 0.0 | 2.75 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.14 Other | | 0.06552 | | | 17.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 92269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92269 -235.32629 -235.32629 78.403291 106.38993 -1.3355311 130.15547 -235.32629 0 92300 -235.32772 -235.32772 -5.4966466 1.433952 -0.98074804 -16.943144 -235.32772 0 92400 -235.32796 -235.32796 8.8453283 5.761448 7.0547403 13.719797 -235.32796 0 92500 -235.32806 -235.32806 -7.1537555 -10.896526 -9.4007393 -1.1640016 -235.32806 0 92600 -235.32811 -235.32811 -2.8172365 0.62768354 -0.77025355 -8.3091393 -235.32811 0 92700 -235.3283 -235.3283 -0.13381029 -0.30859045 -0.099600439 0.006760007 -235.3283 0 92800 -235.3283 -235.3283 0.060964414 0.18875978 -0.31628056 0.31041402 -235.3283 0 92900 -235.3283 -235.3283 -0.019068177 -0.013591692 0.038057372 -0.081670212 -235.3283 0 93000 -235.3283 -235.3283 -0.0015796562 -0.012688695 0.0032804344 0.0046692918 -235.3283 0 93100 -235.3283 -235.3283 0.003825987 0.0020981052 0.0076668976 0.0017129582 -235.3283 0 93200 -235.3283 -235.3283 0.0013261414 0.00051580825 0.0042332846 -0.00077066863 -235.3283 0 93300 -235.3283 -235.3283 0.0027214017 0.0009795025 0.00281889 0.0043658127 -235.3283 0 93400 -235.3283 -235.3283 0.00053717758 0.00065642402 0.0002824635 0.00067264524 -235.3283 0 93433 -235.3283 -235.3283 -0.0007357865 -0.00080622933 -0.00079596056 -0.00060516963 -235.3283 0 Loop time of 0.674085 on 1 procs for 1164 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.326294204 -235.328303997 -235.328303997 Force two-norm initial, final = 0.367621 2.9493e-06 Force max component initial, final = 0.278797 1.72621e-06 Final line search alpha, max atom move = 1 1.72621e-06 Iterations, force evaluations = 1164 2325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40957 | 0.40957 | 0.40957 | 0.0 | 60.76 Neigh | 0.16079 | 0.16079 | 0.16079 | 0.0 | 23.85 Comm | 0.030306 | 0.030306 | 0.030306 | 0.0 | 4.50 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.15 Other | | 0.07217 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 665 Dangerous builds = 591 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93433 -235.33283 -235.33283 -60.105923 -85.080151 4.8375203 -100.07514 -235.33283 0 93500 -235.33385 -235.33385 14.573503 22.003743 18.031417 3.6853475 -235.33385 0 93600 -235.33396 -235.33396 -6.2226748 -4.9128476 -5.5953924 -8.1597845 -235.33396 0 93700 -235.33402 -235.33402 -2.3351794 -7.4664446 -4.5807888 5.0416954 -235.33402 0 93800 -235.33414 -235.33414 -6.7721797 -17.63372 -7.2396234 4.5568038 -235.33414 0 93900 -235.33418 -235.33418 -2.7460294 -1.3836444 -3.6889846 -3.1654592 -235.33418 0 94000 -235.33418 -235.33418 0.073755813 0.20654498 0.085321612 -0.070599156 -235.33418 0 94100 -235.33418 -235.33418 -0.0054280468 -0.011106131 0.0072309594 -0.012408969 -235.33418 0 94200 -235.33418 -235.33418 0.0048267564 0.0043201804 0.0056042709 0.004555818 -235.33418 0 94300 -235.33418 -235.33418 -0.00041525524 -0.00020472551 -9.8385732e-05 -0.00094265448 -235.33418 0 94400 -235.33418 -235.33418 2.5186265e-05 -4.2011344e-05 4.7096969e-05 7.0473171e-05 -235.33418 0 94500 -235.33418 -235.33418 -1.5913397e-06 -6.1340308e-07 -3.4140934e-06 -7.4652254e-07 -235.33418 0 94507 -235.33418 -235.33418 -1.4935381e-09 -7.9000397e-08 1.8169917e-10 7.4338084e-08 -235.33418 0 Loop time of 0.876842 on 1 procs for 1074 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.332825323 -235.334184833 -235.334184833 Force two-norm initial, final = 0.287103 1.57376e-09 Force max component initial, final = 0.214431 4.55898e-10 Final line search alpha, max atom move = 0.5 2.27949e-10 Iterations, force evaluations = 1074 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54092 | 0.54092 | 0.54092 | 0.0 | 61.69 Neigh | 0.21993 | 0.21993 | 0.21993 | 0.0 | 25.08 Comm | 0.044742 | 0.044742 | 0.044742 | 0.0 | 5.10 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.016546 | 0.016546 | 0.016546 | 0.0 | 1.89 Other | | 0.05453 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 640 Dangerous builds = 556 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94507 -235.35691 -235.35691 -53.593007 -61.704215 26.794385 -125.86919 -235.35691 0 94600 -235.35879 -235.35879 -7.5035534 -10.99972 -8.7253402 -2.7855998 -235.35879 0 94700 -235.35891 -235.35891 0.49726314 2.910244 1.3567316 -2.7751862 -235.35891 0 94800 -235.35898 -235.35898 0.81496817 2.6088695 0.6787017 -0.84266665 -235.35898 0 94900 -235.35898 -235.35898 -0.023098866 0.017894975 -0.013151309 -0.074040265 -235.35898 0 95000 -235.35898 -235.35898 -0.16290543 -0.15724707 -0.1781622 -0.15330702 -235.35898 0 95100 -235.35898 -235.35898 -0.013383675 0.015470599 -0.021505749 -0.034115875 -235.35898 0 95200 -235.35898 -235.35898 -0.00034339672 0.0297346 -0.0036397399 -0.02712505 -235.35898 0 95300 -235.35898 -235.35898 -0.013743627 -0.020694908 -0.0071326948 -0.013403279 -235.35898 0 95400 -235.35898 -235.35898 -2.6500825e-05 -3.8322353e-05 2.2603879e-06 -4.3440511e-05 -235.35898 0 95494 -235.35898 -235.35898 -4.5210668e-08 2.3331495e-06 -2.4929372e-06 2.4155756e-08 -235.35898 0 Loop time of 0.690448 on 1 procs for 987 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.356909159 -235.358982141 -235.358982141 Force two-norm initial, final = 0.317756 7.34064e-09 Force max component initial, final = 0.269627 5.33513e-09 Final line search alpha, max atom move = 1 5.33513e-09 Iterations, force evaluations = 987 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42766 | 0.42766 | 0.42766 | 0.0 | 61.94 Neigh | 0.17649 | 0.17649 | 0.17649 | 0.0 | 25.56 Comm | 0.021257 | 0.021257 | 0.021257 | 0.0 | 3.08 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.13 Other | | 0.06403 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 377 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95494 -235.39242 -235.39242 29.302116 71.832561 40.358422 -24.284634 -235.39242 0 95500 -235.39279 -235.39279 -29.27339 -39.955897 -25.080575 -22.783698 -235.39279 0 95600 -235.3928 -235.3928 0.23427418 0.079870419 0.37038421 0.25256792 -235.3928 0 95700 -235.3928 -235.3928 -0.060070987 -0.0021557719 -0.14917124 -0.028885949 -235.3928 0 95800 -235.3928 -235.3928 -7.6403088e-05 0.00019141725 3.3502276e-05 -0.00045412879 -235.3928 0 Loop time of 0.113814 on 1 procs for 306 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.392423765 -235.392797444 -235.392797444 Force two-norm initial, final = 0.189383 2.5176e-06 Force max component initial, final = 0.153845 9.72929e-07 Final line search alpha, max atom move = 0.5 4.86465e-07 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087477 | 0.087477 | 0.087477 | 0.0 | 76.86 Neigh | 0.0041001 | 0.0041001 | 0.0041001 | 0.0 | 3.60 Comm | 0.0053678 | 0.0053678 | 0.0053678 | 0.0 | 4.72 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.04 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.24 Other | | 0.01656 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 95800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95800 -235.42395 -235.42395 78.876308 145.91444 43.730368 46.984115 -235.42395 0 95900 -235.42409 -235.42409 -0.029069041 -0.1591235 -0.12580148 0.19771786 -235.42409 0 96000 -235.42409 -235.42409 0.21645424 0.22671145 -0.0081343004 0.43078557 -235.42409 0 96100 -235.42409 -235.42409 0.24756357 0.27103199 0.16327695 0.30838177 -235.42409 0 96200 -235.42409 -235.42409 0.0045410866 0.0051301807 0.0093092504 -0.00081617122 -235.42409 0 96300 -235.42409 -235.42409 -0.001451437 -0.0015954899 -0.0012836967 -0.0014751245 -235.42409 0 96330 -235.42409 -235.42409 1.1799772e-06 -6.9567006e-07 4.1859571e-06 4.9644521e-08 -235.42409 0 Loop time of 0.209005 on 1 procs for 530 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.423953375 -235.424092504 -235.424092504 Force two-norm initial, final = 0.341763 1.95697e-08 Force max component initial, final = 0.312531 8.96965e-09 Final line search alpha, max atom move = 1 8.96965e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15656 | 0.15656 | 0.15656 | 0.0 | 74.91 Neigh | 0.010707 | 0.010707 | 0.010707 | 0.0 | 5.12 Comm | 0.0099227 | 0.0099227 | 0.0099227 | 0.0 | 4.75 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.04 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.25 Other | | 0.0312 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96330 -235.44741 -235.44741 80.553635 147.34566 34.079239 60.236009 -235.44741 0 96400 -235.44755 -235.44755 5.8956292 8.0118978 3.6666765 6.0083132 -235.44755 0 96500 -235.44755 -235.44755 -0.078326232 -0.029341577 -0.13845293 -0.067184187 -235.44755 0 96600 -235.44755 -235.44755 0.00059227647 -0.0067316074 0.011152594 -0.0026441573 -235.44755 0 96628 -235.44755 -235.44755 0.0080200524 0.018386545 -0.00087535158 0.0065489638 -235.44755 0 Loop time of 0.126988 on 1 procs for 298 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.447409223 -235.447551441 -235.447551441 Force two-norm initial, final = 0.348886 4.20376e-05 Force max component initial, final = 0.315652 3.93718e-05 Final line search alpha, max atom move = 1 3.93718e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087857 | 0.087857 | 0.087857 | 0.0 | 69.18 Neigh | 0.015413 | 0.015413 | 0.015413 | 0.0 | 12.14 Comm | 0.0061755 | 0.0061755 | 0.0061755 | 0.0 | 4.86 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.04 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.22 Other | | 0.01721 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96628 -235.4623 -235.4623 54.441928 108.60187 20.84088 33.883036 -235.4623 0 96700 -235.46238 -235.46238 -0.028832781 -0.26153539 0.1291653 0.045871738 -235.46238 0 96800 -235.46238 -235.46238 0.0023813734 0.064787878 0.026633236 -0.084276994 -235.46238 0 96900 -235.46238 -235.46238 -0.044081367 -0.052305032 -0.038939374 -0.040999695 -235.46238 0 96990 -235.46238 -235.46238 0.00029912959 0.00033448032 0.00028795372 0.00027495474 -235.46238 0 Loop time of 0.138939 on 1 procs for 362 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.462300136 -235.46237629 -235.46237629 Force two-norm initial, final = 0.247962 2.08908e-06 Force max component initial, final = 0.232696 7.16423e-07 Final line search alpha, max atom move = 0.5 3.58212e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10411 | 0.10411 | 0.10411 | 0.0 | 74.93 Neigh | 0.0083094 | 0.0083094 | 0.0083094 | 0.0 | 5.98 Comm | 0.0062697 | 0.0062697 | 0.0062697 | 0.0 | 4.51 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.25 Other | | 0.01986 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96990 -235.47048 -235.47048 14.288098 54.965317 4.0898428 -16.190867 -235.47048 0 97000 -235.47057 -235.47057 -13.328104 -28.218437 -15.536655 3.7707797 -235.47057 0 97100 -235.47064 -235.47064 -0.17309656 -0.35501969 -0.13202444 -0.032245534 -235.47064 0 97200 -235.47064 -235.47064 0.053392372 0.06389493 0.028784556 0.067497629 -235.47064 0 97300 -235.47064 -235.47064 1.5183232e-05 -0.0083922984 0.01604771 -0.0076098624 -235.47064 0 97351 -235.47064 -235.47064 0.000158505 0.00022890368 0.00013969486 0.00010691645 -235.47064 0 Loop time of 0.143258 on 1 procs for 361 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.470482694 -235.470639582 -235.470639582 Force two-norm initial, final = 0.125136 1.69228e-06 Force max component initial, final = 0.117787 4.90391e-07 Final line search alpha, max atom move = 0.5 2.45195e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.105 | 0.105 | 0.105 | 0.0 | 73.30 Neigh | 0.01126 | 0.01126 | 0.01126 | 0.0 | 7.86 Comm | 0.0065141 | 0.0065141 | 0.0065141 | 0.0 | 4.55 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.04 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.24 Other | | 0.02008 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 56 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97351 -235.4749 -235.4749 -23.614956 8.3576418 -18.573699 -60.628812 -235.4749 0 97400 -235.47527 -235.47527 -2.8598347 -1.3439425 -1.4630522 -5.7725095 -235.47527 0 97500 -235.47534 -235.47534 2.4969292 3.9062927 2.6453863 0.93910866 -235.47534 0 97600 -235.47535 -235.47535 -0.092200054 -0.065275302 -0.10713126 -0.1041936 -235.47535 0 97700 -235.47535 -235.47535 -0.0021434522 -0.027020166 -0.0043002245 0.024890034 -235.47535 0 97800 -235.47535 -235.47535 -0.00026320498 -0.0017500328 -0.0023918608 0.0033522787 -235.47535 0 97900 -235.47535 -235.47535 -1.437282e-06 9.3897277e-06 6.4340109e-06 -2.0135585e-05 -235.47535 0 97998 -235.47535 -235.47535 -4.5247901e-07 -1.1004263e-07 -5.9466694e-08 -1.1879277e-06 -235.47535 0 Loop time of 0.269257 on 1 procs for 647 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 = -235.474895081 -235.475346272 -235.475346272 Force two-norm initial, final = 0.141421 2.90758e-09 Force max component initial, final = 0.129928 2.54633e-09 Final line search alpha, max atom move = 1 2.54633e-09 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18457 | 0.18457 | 0.18457 | 0.0 | 68.55 Neigh | 0.035277 | 0.035277 | 0.035277 | 0.0 | 13.10 Comm | 0.013184 | 0.013184 | 0.013184 | 0.0 | 4.90 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.23 Other | | 0.03551 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 147 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97998 -235.47564 -235.47564 -14.977158 10.114522 -35.723292 -19.322705 -235.47564 0 98000 -235.47565 -235.47565 -15.402516 -12.333086 -18.449662 -15.424799 -235.47565 0 98100 -235.47567 -235.47567 0.06793437 -0.042347949 -0.054615455 0.30076651 -235.47567 0 98200 -235.47567 -235.47567 0.021896553 -0.010384554 0.021627914 0.0544463 -235.47567 0 98300 -235.47567 -235.47567 0.00016424695 -0.0021244306 -0.0016828112 0.0042999827 -235.47567 0 98375 -235.47567 -235.47567 -9.9424514e-06 6.0011015e-05 5.1013175e-05 -0.00014085154 -235.47567 0 Loop time of 0.177726 on 1 procs for 377 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.475643349 -235.475667355 -235.475667355 Force two-norm initial, final = 0.0898652 6.46616e-07 Force max component initial, final = 0.076551 3.01829e-07 Final line search alpha, max atom move = 0.5 1.50915e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.129 | 0.129 | 0.129 | 0.0 | 72.59 Neigh | 0.0042045 | 0.0042045 | 0.0042045 | 0.0 | 2.37 Comm | 0.0060155 | 0.0060155 | 0.0060155 | 0.0 | 3.38 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.19 Other | | 0.0381 | | | 21.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 98375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98375 -235.4665 -235.4665 33.393474 37.295235 -34.736825 97.622013 -235.4665 0 98400 -235.46736 -235.46736 -0.63481675 -0.52707216 0.060710941 -1.438089 -235.46736 0 98500 -235.46743 -235.46743 0.071676063 -0.18859631 0.16740377 0.23622073 -235.46743 0 98600 -235.46743 -235.46743 -0.34768437 -0.45709196 -0.39047167 -0.19548946 -235.46743 0 98700 -235.46743 -235.46743 -0.0067212267 0.015718978 -0.021907794 -0.013974864 -235.46743 0 98800 -235.46743 -235.46743 -0.0051596531 0.003517846 -0.0082224396 -0.010774366 -235.46743 0 98900 -235.46743 -235.46743 -0.010760057 -0.0047058286 -0.016667275 -0.010907067 -235.46743 0 99000 -235.46743 -235.46743 -0.00029102511 0.00027981038 0.0018743707 -0.0030272564 -235.46743 0 99046 -235.46743 -235.46743 -0.00058323916 0.00015061908 -0.0012130245 -0.00068731206 -235.46743 0 Loop time of 0.454408 on 1 procs for 671 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466502771 -235.467430907 -235.467430907 Force two-norm initial, final = 0.243163 4.37403e-06 Force max component initial, final = 0.209185 2.6004e-06 Final line search alpha, max atom move = 1 2.6004e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34585 | 0.34585 | 0.34585 | 0.0 | 76.11 Neigh | 0.020355 | 0.020355 | 0.020355 | 0.0 | 4.48 Comm | 0.010154 | 0.010154 | 0.010154 | 0.0 | 2.23 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.13 Other | | 0.07735 | | | 17.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99046 -235.44808 -235.44808 69.322896 51.64551 -25.432553 181.75573 -235.44808 0 99100 -235.4503 -235.4503 0.40752884 0.55569733 0.66024068 0.0066485088 -235.4503 0 99200 -235.45035 -235.45035 -2.9374553 -3.2790952 -2.4740582 -3.0592125 -235.45035 0 99300 -235.45035 -235.45035 -0.041155966 -0.11079477 0.035814596 -0.048487726 -235.45035 0 99400 -235.45035 -235.45035 0.25605494 0.38585562 0.022508255 0.35980093 -235.45035 0 99500 -235.45035 -235.45035 3.4977809e-05 -9.6645949e-05 0.00021514033 -1.3560956e-05 -235.45035 0 99574 -235.45035 -235.45035 4.3042098e-06 3.1129573e-06 4.0055111e-06 5.7941609e-06 -235.45035 0 Loop time of 0.432682 on 1 procs for 528 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.448075143 -235.45034775 -235.45034775 Force two-norm initial, final = 0.420569 1.71313e-08 Force max component initial, final = 0.389489 1.24107e-08 Final line search alpha, max atom move = 1 1.24107e-08 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30966 | 0.30966 | 0.30966 | 0.0 | 71.57 Neigh | 0.040136 | 0.040136 | 0.040136 | 0.0 | 9.28 Comm | 0.03336 | 0.03336 | 0.03336 | 0.0 | 7.71 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.11 Other | | 0.04894 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 94 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99574 -235.42138 -235.42138 91.922531 63.854887 -10.958075 222.87078 -235.42138 0 99600 -235.42359 -235.42359 8.9021695 -0.03761395 -4.338015 31.082138 -235.42359 0 99700 -235.42376 -235.42376 6.0687418 2.3461364 9.1905066 6.6695823 -235.42376 0 99800 -235.42377 -235.42377 -0.012865402 0.041248856 0.050413391 -0.13025845 -235.42377 0 99900 -235.42377 -235.42377 0.035772756 0.039199558 0.021735672 0.046383039 -235.42377 0 100000 -235.42377 -235.42377 -0.00011422923 4.1395739e-05 -1.0942222e-06 -0.00038298921 -235.42377 0 100100 -235.42377 -235.42377 -0.00022145669 0.00011641162 -0.00045768925 -0.00032309245 -235.42377 0 100158 -235.42377 -235.42377 -1.8126706e-06 9.2930418e-06 -7.0838028e-06 -7.647251e-06 -235.42377 0 Loop time of 0.548855 on 1 procs for 584 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.42137947 -235.423768225 -235.423768225 Force two-norm initial, final = 0.509627 5.33518e-08 Force max component initial, final = 0.477641 1.99187e-08 Final line search alpha, max atom move = 1 1.99187e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37787 | 0.37787 | 0.37787 | 0.0 | 68.85 Neigh | 0.075964 | 0.075964 | 0.075964 | 0.0 | 13.84 Comm | 0.013375 | 0.013375 | 0.013375 | 0.0 | 2.44 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.11 Other | | 0.08093 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 162 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100158 -235.38352 -235.38352 120.58188 78.070454 19.707884 263.96729 -235.38352 0 100200 -235.3856 -235.3856 38.967783 44.869551 52.64879 19.385008 -235.3856 0 100300 -235.38591 -235.38591 -7.2028833 -8.5493387 -8.7475917 -4.3117196 -235.38591 0 100400 -235.38595 -235.38595 -0.35303639 -0.18238779 -0.36748039 -0.509241 -235.38595 0 100500 -235.38595 -235.38595 0.48531132 0.26803504 0.4315548 0.75634413 -235.38595 0 100600 -235.38595 -235.38595 -0.044703551 0.016013359 -0.06253436 -0.087589652 -235.38595 0 100700 -235.38595 -235.38595 -0.032779455 -0.03426565 -0.040067784 -0.024004933 -235.38595 0 100800 -235.38595 -235.38595 -0.0040545242 0.0029811731 -0.0076057681 -0.0075389776 -235.38595 0 100830 -235.38595 -235.38595 -0.0007815152 0.0017155448 -0.0028327401 -0.0012273503 -235.38595 0 Loop time of 0.525831 on 1 procs for 672 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.383519585 -235.385947712 -235.385947712 Force two-norm initial, final = 0.602622 1.01961e-05 Force max component initial, final = 0.565788 6.0749e-06 Final line search alpha, max atom move = 1 6.0749e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38374 | 0.38374 | 0.38374 | 0.0 | 72.98 Neigh | 0.074813 | 0.074813 | 0.074813 | 0.0 | 14.23 Comm | 0.014286 | 0.014286 | 0.014286 | 0.0 | 2.72 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.11 Other | | 0.05226 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 207 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 : 100830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100830 -235.33347 -235.33347 141.95172 58.94657 57.787051 309.12153 -235.33347 0 100900 -235.33594 -235.33594 -12.968247 -13.485757 -14.437883 -10.9811 -235.33594 0 101000 -235.3362 -235.3362 6.8750558 7.9406301 10.200647 2.4838907 -235.3362 0 101100 -235.33622 -235.33622 -0.24387389 -0.22794655 -0.15676273 -0.34691238 -235.33622 0 101200 -235.33622 -235.33622 0.25737866 0.28481653 0.23139371 0.25592574 -235.33622 0 101300 -235.33622 -235.33622 0.0097623479 0.070293198 0.0087307748 -0.049736929 -235.33622 0 101400 -235.33622 -235.33622 0.0089881514 0.029551049 0.0085774415 -0.011164037 -235.33622 0 101500 -235.33622 -235.33622 -0.0416617 -0.050221562 -0.019402819 -0.05536072 -235.33622 0 101583 -235.33622 -235.33622 -0.0048460429 -0.0052580155 -0.0042322323 -0.0050478809 -235.33622 0 Loop time of 0.299714 on 1 procs for 753 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333466538 -235.336224248 -235.336224248 Force two-norm initial, final = 0.696715 1.87342e-05 Force max component initial, final = 0.662704 1.12775e-05 Final line search alpha, max atom move = 1 1.12775e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19712 | 0.19712 | 0.19712 | 0.0 | 65.77 Neigh | 0.048885 | 0.048885 | 0.048885 | 0.0 | 16.31 Comm | 0.015165 | 0.015165 | 0.015165 | 0.0 | 5.06 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.22 Other | | 0.03777 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 207 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101583 -235.2738 -235.2738 176.1556 49.518308 97.217615 381.73086 -235.2738 0 101600 -235.27725 -235.27725 -4.8505447 3.6969222 -2.2359755 -16.012581 -235.27725 0 101700 -235.27762 -235.27762 12.605588 7.6821567 4.7477849 25.386824 -235.27762 0 101800 -235.27774 -235.27774 -7.3983638 -8.2918444 -9.0255432 -4.8777038 -235.27774 0 101900 -235.27781 -235.27781 -1.535529 0.67958657 2.0566901 -7.3428638 -235.27781 0 102000 -235.27785 -235.27785 7.9289389 6.6485071 5.9811786 11.157131 -235.27785 0 102100 -235.27804 -235.27804 -1.5746277 -4.0707593 -5.7926562 5.1395323 -235.27804 0 102200 -235.27807 -235.27807 -0.79169632 -0.031061558 -2.3815857 0.037558316 -235.27807 0 102300 -235.27808 -235.27808 0.062257628 0.40935556 -0.19048584 -0.032096832 -235.27808 0 102400 -235.27808 -235.27808 0.0037788497 0.010043326 -0.01105729 0.012350514 -235.27808 0 102500 -235.27808 -235.27808 8.7899556e-06 8.3964926e-06 7.3626606e-05 -5.5653232e-05 -235.27808 0 102600 -235.27808 -235.27808 2.2445292e-05 1.3805854e-05 1.9752305e-05 3.3777716e-05 -235.27808 0 102681 -235.27808 -235.27808 -5.5175889e-10 -2.6066877e-09 3.7116045e-09 -2.7601935e-09 -235.27808 0 Loop time of 0.717721 on 1 procs for 1098 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.27380021 -235.278077406 -235.278077406 Force two-norm initial, final = 0.86426 5.12668e-11 Force max component initial, final = 0.818561 1.00392e-11 Final line search alpha, max atom move = 0.5 5.01961e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33894 | 0.33894 | 0.33894 | 0.0 | 47.22 Neigh | 0.2521 | 0.2521 | 0.2521 | 0.0 | 35.13 Comm | 0.043086 | 0.043086 | 0.043086 | 0.0 | 6.00 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.13 Other | | 0.08245 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 896 Dangerous builds = 790 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102681 -235.21605 -235.21605 269.54113 111.8884 174.21507 522.51993 -235.21605 0 102700 -235.22342 -235.22342 -6.7640009 9.9714066 1.6761209 -31.93953 -235.22342 0 102800 -235.22472 -235.22472 -1.9722309 -0.22337466 0.22276413 -5.9160822 -235.22472 0 102900 -235.22475 -235.22475 6.0740024 4.4699986 4.0930136 9.6589951 -235.22475 0 103000 -235.22495 -235.22495 -1.6285031 -3.5453409 -4.1101481 2.7699798 -235.22495 0 103100 -235.22504 -235.22504 -0.81442658 -0.91188492 -0.72000298 -0.81139184 -235.22504 0 103200 -235.22506 -235.22506 0.030476802 -0.28523373 0.12680176 0.24986237 -235.22506 0 103300 -235.22506 -235.22506 0.12033108 0.14165727 -0.094715863 0.31405183 -235.22506 0 103400 -235.22506 -235.22506 0.071605731 -0.1124254 0.53915897 -0.21191638 -235.22506 0 103500 -235.22506 -235.22506 -0.024519801 -0.023042896 -0.10708634 0.056569835 -235.22506 0 103600 -235.22506 -235.22506 -0.030805466 -0.073085127 -0.026029677 0.0066984073 -235.22506 0 103700 -235.22506 -235.22506 -0.010918975 -0.0032759936 -0.01384179 -0.015639143 -235.22506 0 103800 -235.22506 -235.22506 0.00047905827 0.00036491588 -5.5964764e-05 0.0011282237 -235.22506 0 103831 -235.22506 -235.22506 -7.2042205e-05 -0.00010692306 -4.6437141e-05 -6.276641e-05 -235.22506 0 Loop time of 0.610824 on 1 procs for 1150 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.216049221 -235.225060477 -235.225060477 Force two-norm initial, final = 1.22236 4.99946e-07 Force max component initial, final = 1.12081 2.29574e-07 Final line search alpha, max atom move = 0.5 1.14787e-07 Iterations, force evaluations = 1150 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35337 | 0.35337 | 0.35337 | 0.0 | 57.85 Neigh | 0.17256 | 0.17256 | 0.17256 | 0.0 | 28.25 Comm | 0.028072 | 0.028072 | 0.028072 | 0.0 | 4.60 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.16 Other | | 0.05566 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 623 Dangerous builds = 549 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103831 -235.18382 -235.18382 358.70967 203.37759 239.33769 633.41373 -235.18382 0 103900 -235.19724 -235.19724 13.676547 8.6725211 8.1511705 24.205951 -235.19724 0 104000 -235.1978 -235.1978 -7.7448809 -7.2913585 -7.3183895 -8.6248947 -235.1978 0 104100 -235.19786 -235.19786 -1.7030463 -1.4013739 -1.3841558 -2.3236092 -235.19786 0 104200 -235.19802 -235.19802 0.16588315 0.21922662 0.15598758 0.12243524 -235.19802 0 104300 -235.19802 -235.19802 -0.27897095 -0.79457264 0.89478615 -0.93712635 -235.19802 0 104400 -235.19802 -235.19802 -0.12309718 -0.13383284 -0.14175351 -0.093705183 -235.19802 0 104500 -235.19802 -235.19802 0.024760255 0.021540269 0.034820151 0.017920346 -235.19802 0 104600 -235.19802 -235.19802 0.00065522974 -0.00043609874 -0.0011267824 0.0035285703 -235.19802 0 104680 -235.19802 -235.19802 6.7422579e-06 5.5725505e-05 6.762962e-05 -0.00010312835 -235.19802 0 Loop time of 0.564766 on 1 procs for 849 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.183822563 -235.198021948 -235.198021948 Force two-norm initial, final = 1.53639 5.23152e-07 Force max component initial, final = 1.35943 2.21276e-07 Final line search alpha, max atom move = 1 2.21276e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35255 | 0.35255 | 0.35255 | 0.0 | 62.42 Neigh | 0.12505 | 0.12505 | 0.12505 | 0.0 | 22.14 Comm | 0.042172 | 0.042172 | 0.042172 | 0.0 | 7.47 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.13 Other | | 0.0441 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 548 Dangerous builds = 514 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104680 -235.18634 -235.18634 331.13042 220.5547 241.76972 531.06684 -235.18634 0 104700 -235.19218 -235.19218 -54.625092 -76.326475 -71.966216 -15.582586 -235.19218 0 104800 -235.19315 -235.19315 -6.762787 -1.3814903 -25.347676 6.4408053 -235.19315 0 104900 -235.19325 -235.19325 0.41541311 0.40036361 0.43496941 0.41090631 -235.19325 0 105000 -235.19325 -235.19325 0.15723887 0.30734881 0.056587686 0.10778011 -235.19325 0 105100 -235.19325 -235.19325 0.0032514501 -0.0010822763 0.005121245 0.0057153815 -235.19325 0 105200 -235.19325 -235.19325 -3.6475013e-05 -4.5572048e-05 -4.4693099e-05 -1.9159893e-05 -235.19325 0 105238 -235.19325 -235.19325 -3.2882072e-06 -1.0862919e-05 -8.924622e-06 9.9229191e-06 -235.19325 0 Loop time of 0.277486 on 1 procs for 558 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186344081 -235.193246964 -235.193246964 Force two-norm initial, final = 1.35112 5.03617e-08 Force max component initial, final = 1.14056 2.33433e-08 Final line search alpha, max atom move = 1 2.33433e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17866 | 0.17866 | 0.17866 | 0.0 | 64.38 Neigh | 0.050264 | 0.050264 | 0.050264 | 0.0 | 18.11 Comm | 0.012071 | 0.012071 | 0.012071 | 0.0 | 4.35 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.04 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.17 Other | | 0.0359 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 245 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105238 -235.19244 -235.19244 277.49907 198.35048 232.24487 401.90185 -235.19244 0 105300 -235.19485 -235.19485 -10.803279 -10.841669 -10.914353 -10.653816 -235.19485 0 105400 -235.19506 -235.19506 3.0406423 0.88091338 3.5955205 4.6454931 -235.19506 0 105500 -235.19509 -235.19509 -0.26195903 0.53973598 -0.75145103 -0.57416205 -235.19509 0 105600 -235.19509 -235.19509 -0.048962886 -0.0093779121 -0.012820099 -0.12469065 -235.19509 0 105700 -235.19509 -235.19509 -0.019766164 0.0032557215 0.00017694193 -0.062731155 -235.19509 0 105800 -235.19509 -235.19509 -0.012591177 -0.017535204 -0.027427636 0.0071893099 -235.19509 0 105900 -235.19509 -235.19509 -0.063580273 -0.060266043 -0.1028274 -0.027647376 -235.19509 0 106000 -235.19509 -235.19509 0.0060853415 0.0036342135 0.0040591911 0.01056262 -235.19509 0 106047 -235.19509 -235.19509 -0.00026241009 0.0005314176 0.00081001265 -0.0021286605 -235.19509 0 Loop time of 0.478476 on 1 procs for 809 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192442095 -235.195085819 -235.195085819 Force two-norm initial, final = 1.08993 5.14527e-06 Force max component initial, final = 0.863574 4.57406e-06 Final line search alpha, max atom move = 1 4.57406e-06 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33645 | 0.33645 | 0.33645 | 0.0 | 70.32 Neigh | 0.042737 | 0.042737 | 0.042737 | 0.0 | 8.93 Comm | 0.01573 | 0.01573 | 0.01573 | 0.0 | 3.29 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.15 Other | | 0.08272 | | | 17.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 190 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106047 -235.19565 -235.19565 274.88386 207.75726 230.87138 386.02295 -235.19565 0 106100 -235.19744 -235.19744 27.152146 14.188893 13.566559 53.700986 -235.19744 0 106200 -235.19787 -235.19787 -0.62681129 2.4613997 2.7045366 -7.0463702 -235.19787 0 106300 -235.19791 -235.19791 -0.078130936 -0.54055131 0.028466426 0.27769208 -235.19791 0 106400 -235.19791 -235.19791 -0.44423204 -0.49611194 -0.48455005 -0.35203415 -235.19791 0 106500 -235.19791 -235.19791 0.065852642 0.057429947 0.056051633 0.084076347 -235.19791 0 106600 -235.19791 -235.19791 0.00083482689 0.00079045168 0.00065250854 0.0010615204 -235.19791 0 106700 -235.19791 -235.19791 0.00065323381 0.00066847237 0.00043177373 0.00085945533 -235.19791 0 106759 -235.19791 -235.19791 7.7027629e-07 -4.9032808e-06 9.370841e-06 -2.1567313e-06 -235.19791 0 Loop time of 0.334349 on 1 procs for 712 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195650925 -235.197907748 -235.197907748 Force two-norm initial, final = 1.06973 3.36678e-08 Force max component initial, final = 0.829762 2.01475e-08 Final line search alpha, max atom move = 0.5 1.00738e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18706 | 0.18706 | 0.18706 | 0.0 | 55.95 Neigh | 0.087467 | 0.087467 | 0.087467 | 0.0 | 26.16 Comm | 0.02512 | 0.02512 | 0.02512 | 0.0 | 7.51 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.18 Other | | 0.03401 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 216 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106759 -235.19935 -235.19935 254.78112 199.53227 214.17148 350.63961 -235.19935 0 106800 -235.20096 -235.20096 -8.9920538 -17.790643 -19.331561 10.146043 -235.20096 0 106900 -235.20109 -235.20109 13.125907 -8.3970658 27.422752 20.352036 -235.20109 0 107000 -235.20111 -235.20111 -2.2993294 -1.693287 -4.9356005 -0.26910081 -235.20111 0 107100 -235.20111 -235.20111 0.10737356 0.070913368 0.0508701 0.2003372 -235.20111 0 107200 -235.20111 -235.20111 0.042013516 0.061099725 -0.037125613 0.10206644 -235.20111 0 107300 -235.20111 -235.20111 0.0054426686 0.0090395722 0.00085431031 0.0064341233 -235.20111 0 107400 -235.20111 -235.20111 0.0010626116 0.001449161 0.00054803979 0.0011906339 -235.20111 0 107478 -235.20111 -235.20111 1.7282823e-08 -8.1184645e-09 7.8439167e-08 -1.8472233e-08 -235.20111 0 Loop time of 0.308963 on 1 procs for 719 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199345308 -235.201109533 -235.201109533 Force two-norm initial, final = 0.986294 1.22413e-08 Force max component initial, final = 0.753978 6.05443e-09 Final line search alpha, max atom move = 0.5 3.02722e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21512 | 0.21512 | 0.21512 | 0.0 | 69.63 Neigh | 0.037585 | 0.037585 | 0.037585 | 0.0 | 12.16 Comm | 0.013191 | 0.013191 | 0.013191 | 0.0 | 4.27 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.05 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.19 Other | | 0.04234 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 174 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 : 107478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107478 -235.20301 -235.20301 218.04052 175.10949 183.7936 295.21845 -235.20301 0 107500 -235.204 -235.204 -23.736935 -32.357355 -32.607302 -6.2461477 -235.204 0 107600 -235.20418 -235.20418 4.5195378 3.5345449 2.88291 7.1411584 -235.20418 0 107700 -235.2042 -235.2042 0.025944613 -0.047240615 0.018126486 0.10694797 -235.2042 0 107800 -235.2042 -235.2042 -0.0033409034 -0.054252674 0.0082375106 0.035992453 -235.2042 0 107900 -235.2042 -235.2042 -0.024443627 -0.041622452 -0.018525242 -0.013183188 -235.2042 0 107927 -235.2042 -235.2042 0.020849581 0.020744719 0.017794181 0.024009845 -235.2042 0 Loop time of 0.219569 on 1 procs for 449 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20300603 -235.204204591 -235.204204591 Force two-norm initial, final = 0.840842 9.84902e-05 Force max component initial, final = 0.635017 5.16526e-05 Final line search alpha, max atom move = 1 5.16526e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13217 | 0.13217 | 0.13217 | 0.0 | 60.20 Neigh | 0.055667 | 0.055667 | 0.055667 | 0.0 | 25.35 Comm | 0.0095127 | 0.0095127 | 0.0095127 | 0.0 | 4.33 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.04 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.17 Other | | 0.02175 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 172 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 : 107927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107927 -235.20611 -235.20611 166.80669 137.44815 140.42742 222.5445 -235.20611 0 108000 -235.20665 -235.20665 9.7130685 12.045561 12.054402 5.0392425 -235.20665 0 108100 -235.20677 -235.20677 2.0544583 2.3706457 2.9272747 0.86545457 -235.20677 0 108200 -235.20677 -235.20677 0.018212248 -0.015171882 0.0072364402 0.062572185 -235.20677 0 108300 -235.20677 -235.20677 0.029840134 0.037419506 0.038709476 0.01339142 -235.20677 0 108400 -235.20677 -235.20677 0.056682927 0.058363678 0.083062161 0.028622941 -235.20677 0 108500 -235.20677 -235.20677 0.0014740729 0.0019712226 -0.0021709354 0.0046219316 -235.20677 0 108579 -235.20677 -235.20677 -0.0070142252 -0.011774922 0.0011951806 -0.010462934 -235.20677 0 Loop time of 0.338663 on 1 procs for 652 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206112627 -235.206772989 -235.206772989 Force two-norm initial, final = 0.641219 3.44132e-05 Force max component initial, final = 0.47883 2.53393e-05 Final line search alpha, max atom move = 1 2.53393e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21128 | 0.21128 | 0.21128 | 0.0 | 62.39 Neigh | 0.078615 | 0.078615 | 0.078615 | 0.0 | 23.21 Comm | 0.015471 | 0.015471 | 0.015471 | 0.0 | 4.57 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.16 Other | | 0.03264 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 300 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108579 -235.20807 -235.20807 93.717052 78.537223 79.002158 123.61178 -235.20807 0 108600 -235.20819 -235.20819 -3.7502494 0.76675754 0.75268593 -12.770192 -235.20819 0 108700 -235.20826 -235.20826 0.30294712 0.096497975 0.094377516 0.71796588 -235.20826 0 108800 -235.20827 -235.20827 0.61842371 0.68928298 0.76009829 0.40588986 -235.20827 0 108900 -235.20827 -235.20827 0.019252227 -0.023117779 0.04085544 0.040019019 -235.20827 0 109000 -235.20827 -235.20827 0.001285742 0.010499414 0.0060410893 -0.012683277 -235.20827 0 109084 -235.20827 -235.20827 0.0001004359 -9.7105039e-05 0.00026214156 0.00013627117 -235.20827 0 Loop time of 0.330743 on 1 procs for 505 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208072713 -235.208271787 -235.208271787 Force two-norm initial, final = 0.359434 1.11788e-06 Force max component initial, final = 0.266023 5.64197e-07 Final line search alpha, max atom move = 1 5.64197e-07 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18373 | 0.18373 | 0.18373 | 0.0 | 55.55 Neigh | 0.072654 | 0.072654 | 0.072654 | 0.0 | 21.97 Comm | 0.012197 | 0.012197 | 0.012197 | 0.0 | 3.69 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.15 Other | | 0.06155 | | | 18.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 218 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109084 -235.20832 -235.20832 3.1795811 2.7369592 2.648305 4.153479 -235.20832 0 109100 -235.20832 -235.20832 -0.45424231 -0.56583074 -0.28927621 -0.50761997 -235.20832 0 109200 -235.20832 -235.20832 -0.076488144 -0.065876609 -0.14007504 -0.023512788 -235.20832 0 109281 -235.20832 -235.20832 0.029074023 0.046954728 0.020177716 0.020089626 -235.20832 0 Loop time of 0.09918 on 1 procs for 197 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208322099 -235.208322322 -235.208322322 Force two-norm initial, final = 0.0121746 0.000128463 Force max component initial, final = 0.00893973 0.000101063 Final line search alpha, max atom move = 1 0.000101063 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076921 | 0.076921 | 0.076921 | 0.0 | 77.56 Neigh | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.56 Comm | 0.0029147 | 0.0029147 | 0.0029147 | 0.0 | 2.94 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.18 Other | | 0.01858 | | | 18.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 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 : 109281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109281 -235.20672 -235.20672 -91.489791 -77.351653 -77.733256 -119.38446 -235.20672 0 109300 -235.20688 -235.20688 0.88787942 1.6457891 2.3368469 -1.3189977 -235.20688 0 109400 -235.2069 -235.2069 0.69735051 0.38886842 0.47923188 1.2239512 -235.2069 0 109500 -235.2069 -235.2069 -0.10056974 -0.1996855 -0.090521338 -0.011502367 -235.2069 0 109600 -235.2069 -235.2069 0.0029801721 0.030890844 -0.021833318 -0.00011701013 -235.2069 0 109638 -235.2069 -235.2069 -0.0032402382 -0.0051738455 -0.00082135543 -0.0037255138 -235.2069 0 Loop time of 0.126701 on 1 procs for 357 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206719961 -235.206899484 -235.206899484 Force two-norm initial, final = 0.350137 2.15883e-05 Force max component initial, final = 0.256958 1.11351e-05 Final line search alpha, max atom move = 1 1.11351e-05 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090981 | 0.090981 | 0.090981 | 0.0 | 71.81 Neigh | 0.012322 | 0.012322 | 0.012322 | 0.0 | 9.73 Comm | 0.0060444 | 0.0060444 | 0.0060444 | 0.0 | 4.77 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.05 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.23 Other | | 0.01699 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109638 -235.20375 -235.20375 -171.39209 -143.45606 -146.64927 -224.07095 -235.20375 0 109700 -235.20437 -235.20437 0.71272951 -0.52744352 1.7095856 0.95604644 -235.20437 0 109800 -235.20438 -235.20438 -0.1676001 -0.26427577 -0.22833905 -0.010185466 -235.20438 0 109900 -235.20438 -235.20438 -0.12445813 -0.068237508 -0.17336964 -0.13176724 -235.20438 0 110000 -235.20438 -235.20438 -0.1767831 -0.21034811 -0.19320251 -0.12679869 -235.20438 0 110100 -235.20438 -235.20438 -0.0039231372 -0.014210085 0.016634135 -0.014193462 -235.20438 0 110200 -235.20438 -235.20438 -0.0019093735 -0.010769608 0.011144791 -0.0061033033 -235.20438 0 110241 -235.20438 -235.20438 -0.00077897449 -0.0024165579 -0.00014255797 0.00022219238 -235.20438 0 Loop time of 0.247831 on 1 procs for 603 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203749414 -235.204383449 -235.204383449 Force two-norm initial, final = 0.656074 7.8423e-06 Force max component initial, final = 0.482225 5.19986e-06 Final line search alpha, max atom move = 1 5.19986e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17992 | 0.17992 | 0.17992 | 0.0 | 72.60 Neigh | 0.019076 | 0.019076 | 0.019076 | 0.0 | 7.70 Comm | 0.0099428 | 0.0099428 | 0.0099428 | 0.0 | 4.01 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.04 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.20 Other | | 0.03831 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 92 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110241 -235.20015 -235.20015 -227.27773 -186.37981 -196.32535 -299.12803 -235.20015 0 110300 -235.20116 -235.20116 5.8609921 3.3151632 3.2647661 11.003047 -235.20116 0 110400 -235.20123 -235.20123 -5.3875122 -6.5397728 -6.5820599 -3.040704 -235.20123 0 110500 -235.2013 -235.2013 -0.8300987 -0.44051961 -1.6622322 -0.38754429 -235.2013 0 110600 -235.20131 -235.20131 -0.10131787 0.38616312 -0.024878973 -0.66523776 -235.20131 0 110700 -235.20131 -235.20131 -0.0063194955 0.048386879 0.069663202 -0.13700857 -235.20131 0 110800 -235.20131 -235.20131 -0.015374899 -0.0063782416 -0.014342522 -0.025403933 -235.20131 0 110900 -235.20131 -235.20131 -0.0090161575 0.002662993 -0.013404968 -0.016306498 -235.20131 0 110955 -235.20131 -235.20131 -0.00046474007 0.00018694461 0.00027598355 -0.0018571484 -235.20131 0 Loop time of 0.403184 on 1 procs for 714 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200152976 -235.201308235 -235.201308235 Force two-norm initial, final = 0.871044 5.69866e-06 Force max component initial, final = 0.643619 3.99538e-06 Final line search alpha, max atom move = 1 3.99538e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24215 | 0.24215 | 0.24215 | 0.0 | 60.06 Neigh | 0.085811 | 0.085811 | 0.085811 | 0.0 | 21.28 Comm | 0.024787 | 0.024787 | 0.024787 | 0.0 | 6.15 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.14 Other | | 0.04975 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 376 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110955 -235.19641 -235.19641 -265.62508 -213.15752 -230.83593 -352.8818 -235.19641 0 111000 -235.19779 -235.19779 -9.5381768 -8.337543 -8.3128329 -11.964154 -235.19779 0 111100 -235.19788 -235.19788 -2.6006772 -6.7614876 -7.0042422 5.9636983 -235.19788 0 111200 -235.19793 -235.19793 4.287228 5.4890831 5.5783624 1.7942385 -235.19793 0 111300 -235.19805 -235.19805 3.9316392 6.0013984 5.5771383 0.21638091 -235.19805 0 111400 -235.1981 -235.1981 -2.2338197 -1.0595759 -2.5707221 -3.071161 -235.1981 0 111500 -235.1981 -235.1981 -0.16564246 -0.14270485 -0.12682047 -0.22740205 -235.1981 0 111600 -235.1981 -235.1981 -0.33053468 -0.19197267 -0.30503266 -0.49459872 -235.1981 0 111700 -235.1981 -235.1981 0.016888089 0.011779713 0.03263219 0.0062523623 -235.1981 0 111800 -235.1981 -235.1981 0.0066836829 0.01471896 0.014517324 -0.0091852353 -235.1981 0 111900 -235.1981 -235.1981 0.025877082 0.017812323 0.024123245 0.035695678 -235.1981 0 112000 -235.1981 -235.1981 0.007781901 0.026782353 0.0026843972 -0.0061210472 -235.1981 0 112100 -235.1981 -235.1981 -0.0011564558 -0.0017324796 -0.0022446278 0.00050774008 -235.1981 0 112200 -235.1981 -235.1981 0.0011675569 0.0024345601 0.0019079891 -0.0008398784 -235.1981 0 112292 -235.1981 -235.1981 -9.2378308e-05 -8.7399557e-05 -5.7133801e-05 -0.00013260157 -235.1981 0 Loop time of 0.895338 on 1 procs for 1337 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196411378 -235.19809992 -235.19809992 Force two-norm initial, final = 1.0199 3.6886e-07 Force max component initial, final = 0.759066 2.85194e-07 Final line search alpha, max atom move = 1 2.85194e-07 Iterations, force evaluations = 1337 2673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58959 | 0.58959 | 0.58959 | 0.0 | 65.85 Neigh | 0.17837 | 0.17837 | 0.17837 | 0.0 | 19.92 Comm | 0.033702 | 0.033702 | 0.033702 | 0.0 | 3.76 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.14 Other | | 0.09224 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 702 Dangerous builds = 677 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112292 -235.19312 -235.19312 -279.91703 -216.42904 -245.19071 -378.13134 -235.19312 0 112300 -235.19362 -235.19362 71.801955 116.62797 112.07576 -13.297864 -235.19362 0 112400 -235.19497 -235.19497 6.7446011 4.0399283 3.8852111 12.308664 -235.19497 0 112500 -235.19502 -235.19502 -6.0177342 -7.5751627 -7.733321 -2.744719 -235.19502 0 112600 -235.19506 -235.19506 -1.8494382 0.076047625 0.21154939 -5.8359118 -235.19506 0 112700 -235.1952 -235.1952 0.67368259 3.5163471 1.000621 -2.4959203 -235.1952 0 112800 -235.19524 -235.19524 3.5936251 2.8775262 3.7588583 4.1444909 -235.19524 0 112900 -235.19524 -235.19524 -0.096172559 -0.14356674 -0.044174877 -0.10077606 -235.19524 0 113000 -235.19524 -235.19524 0.00050400257 3.663241e-06 -0.01095247 0.012460814 -235.19524 0 113044 -235.19524 -235.19524 0.012769861 0.030809209 0.0011195806 0.0063807923 -235.19524 0 Loop time of 0.590303 on 1 procs for 752 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193124833 -235.195238855 -235.195238855 Force two-norm initial, final = 1.07892 7.88837e-05 Force max component initial, final = 0.81311 6.6225e-05 Final line search alpha, max atom move = 1 6.6225e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25461 | 0.25461 | 0.25461 | 0.0 | 43.13 Neigh | 0.21711 | 0.21711 | 0.21711 | 0.0 | 36.78 Comm | 0.050857 | 0.050857 | 0.050857 | 0.0 | 8.62 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.11 Other | | 0.06691 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 790 Dangerous builds = 749 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113044 -235.19097 -235.19097 -270.51669 -195.80465 -239.59984 -376.14558 -235.19097 0 113100 -235.19213 -235.19213 24.29058 31.955501 33.614831 7.3014069 -235.19213 0 113200 -235.19273 -235.19273 -17.626734 -16.019314 -15.968109 -20.89278 -235.19273 0 113300 -235.19293 -235.19293 -4.2550229 -9.8107871 -10.690871 7.7365899 -235.19293 0 113400 -235.19314 -235.19314 -0.055683441 -7.4803312 -8.7304043 16.043685 -235.19314 0 113500 -235.19331 -235.19331 2.4112738 2.5142969 2.300859 2.4186655 -235.19331 0 113600 -235.19331 -235.19331 -0.061330239 0.022795028 0.10179167 -0.30857741 -235.19331 0 113700 -235.19331 -235.19331 0.00035211111 0.035068022 0.016146825 -0.050158514 -235.19331 0 113800 -235.19331 -235.19331 -0.014139993 -0.0074355904 -0.017043103 -0.017941286 -235.19331 0 113900 -235.19331 -235.19331 0.0094858661 0.0098637646 0.0091669116 0.0094269222 -235.19331 0 114000 -235.19331 -235.19331 -0.00023131389 0.001193859 -0.0051769793 0.0032891786 -235.19331 0 114100 -235.19331 -235.19331 -0.0008591157 -0.00087372168 -0.00086995174 -0.00083367368 -235.19331 0 114115 -235.19331 -235.19331 1.6367197e-05 -2.6072297e-05 -0.0001779075 0.00025308139 -235.19331 0 Loop time of 0.85603 on 1 procs for 1071 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.190967853 -235.193310865 -235.193310865 Force two-norm initial, final = 1.05096 1.03367e-06 Force max component initial, final = 0.808549 5.43991e-07 Final line search alpha, max atom move = 0.5 2.71996e-07 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5035 | 0.5035 | 0.5035 | 0.0 | 58.82 Neigh | 0.19935 | 0.19935 | 0.19935 | 0.0 | 23.29 Comm | 0.042279 | 0.042279 | 0.042279 | 0.0 | 4.94 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.11 Other | | 0.1098 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 742 Dangerous builds = 698 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114115 -235.19233 -235.19233 -279.34033 -183.51198 -231.17393 -423.33509 -235.19233 0 114200 -235.19629 -235.19629 -19.114964 -17.212813 -17.195808 -22.936273 -235.19629 0 114300 -235.19655 -235.19655 -5.6428465 -12.309052 -13.431469 8.8119819 -235.19655 0 114400 -235.19669 -235.19669 8.4737026 11.009423 11.580191 2.8314939 -235.19669 0 114500 -235.19678 -235.19678 -7.8550271 -6.9529593 -6.9310154 -9.6811067 -235.19678 0 114600 -235.19685 -235.19685 -3.0745536 -7.0366051 -7.6833723 5.4963167 -235.19685 0 114700 -235.19689 -235.19689 4.62302 6.3263591 6.6718697 0.8708312 -235.19689 0 114800 -235.19693 -235.19693 -5.2467959 -4.7463907 -4.7506528 -6.2433443 -235.19693 0 114900 -235.19696 -235.19696 -2.1394905 -4.9460913 -5.3994709 3.9270907 -235.19696 0 115000 -235.19718 -235.19718 -2.6369107 -3.1436239 -1.2879855 -3.4791226 -235.19718 0 115100 -235.19725 -235.19725 -2.5655297 -4.7670837 -1.9996512 -0.92985414 -235.19725 0 115200 -235.19726 -235.19726 0.32016218 -0.091754392 0.65624952 0.3959914 -235.19726 0 115300 -235.19726 -235.19726 -0.14916948 -0.0081983155 -0.4880536 0.048743478 -235.19726 0 115400 -235.19726 -235.19726 -0.012525419 -0.010237335 -0.014319866 -0.013019055 -235.19726 0 115500 -235.19726 -235.19726 -0.0043492923 -0.0051397897 -0.0048810704 -0.0030270169 -235.19726 0 115577 -235.19726 -235.19726 0.0011288273 0.003397054 -0.0010864706 0.0010758985 -235.19726 0 Loop time of 1.36024 on 1 procs for 1462 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192326533 -235.197255543 -235.197255543 Force two-norm initial, final = 1.1154 8.04472e-06 Force max component initial, final = 0.909649 7.29542e-06 Final line search alpha, max atom move = 1 7.29542e-06 Iterations, force evaluations = 1462 2922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64391 | 0.64391 | 0.64391 | 0.0 | 47.34 Neigh | 0.4569 | 0.4569 | 0.4569 | 0.0 | 33.59 Comm | 0.095986 | 0.095986 | 0.095986 | 0.0 | 7.06 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.09 Other | | 0.162 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1550 Dangerous builds = 1400 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115577 -235.21151 -235.21151 -294.49083 -162.95781 -222.84255 -497.67212 -235.21151 0 115600 -235.21454 -235.21454 61.267049 41.023887 37.23111 105.54615 -235.21454 0 115700 -235.21866 -235.21866 -50.358392 -59.207098 -62.856801 -29.011277 -235.21866 0 115800 -235.22025 -235.22025 -10.840591 0.40007581 3.4716993 -36.393548 -235.22025 0 115900 -235.22094 -235.22094 14.152359 8.4994476 7.2638421 26.693786 -235.22094 0 116000 -235.22186 -235.22186 -3.5252181 -0.10146034 0.76508843 -11.239282 -235.22186 0 116100 -235.22192 -235.22192 3.6991655 1.6561338 1.1694393 8.2719235 -235.22192 0 116200 -235.22196 -235.22196 -5.015488 -6.2534963 -6.6623723 -2.1305954 -235.22196 0 116300 -235.22201 -235.22201 -3.2412835 -0.90464198 -0.32151558 -8.4976929 -235.22201 0 116400 -235.22235 -235.22235 -3.2878598 -1.6244797 -1.2264969 -7.0126027 -235.22235 0 116500 -235.22245 -235.22245 -0.17453168 0.41538587 -0.051473723 -0.88750718 -235.22245 0 116600 -235.22248 -235.22248 -0.040697113 0.033006272 -0.065169145 -0.089928466 -235.22248 0 116700 -235.22248 -235.22248 -0.056508987 -0.03840957 -0.048022445 -0.083094945 -235.22248 0 116800 -235.22248 -235.22248 0.022935031 -0.16441636 0.16167715 0.071544303 -235.22248 0 116900 -235.22248 -235.22248 0.090383088 0.080380566 0.075850642 0.11491806 -235.22248 0 117000 -235.22248 -235.22248 -0.028852295 -0.060340867 0.009255986 -0.035472003 -235.22248 0 117100 -235.22248 -235.22248 -0.00017545726 6.595159e-05 -0.00017445177 -0.00041787161 -235.22248 0 117200 -235.22248 -235.22248 -7.2037183e-05 -0.00050921909 0.00010405474 0.0001890528 -235.22248 0 117240 -235.22248 -235.22248 0.0013367829 -7.6993536e-05 0.0071176774 -0.003030335 -235.22248 0 Loop time of 1.41076 on 1 procs for 1663 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.211513999 -235.222477678 -235.222477678 Force two-norm initial, final = 1.23383 1.68763e-05 Force max component initial, final = 1.06888 1.5275e-05 Final line search alpha, max atom move = 0.5 7.63751e-06 Iterations, force evaluations = 1663 3325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79432 | 0.79432 | 0.79432 | 0.0 | 56.30 Neigh | 0.3982 | 0.3982 | 0.3982 | 0.0 | 28.23 Comm | 0.089701 | 0.089701 | 0.089701 | 0.0 | 6.36 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 0.10 Other | | 0.1269 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 1456 Dangerous builds = 1296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117240 -235.26463 -235.26463 -269.08461 -114.49676 -188.72739 -504.02969 -235.26463 0 117300 -235.2731 -235.2731 -24.937419 -30.613086 -34.568012 -9.6311575 -235.2731 0 117400 -235.27384 -235.27384 -6.7047603 -5.7803871 -5.3723373 -8.9615565 -235.27384 0 117500 -235.27434 -235.27434 2.9845032 1.2514494 0.45254095 7.2495192 -235.27434 0 117600 -235.27446 -235.27446 -2.5332108 -2.9020051 -3.4593883 -1.2382389 -235.27446 0 117700 -235.27449 -235.27449 -0.30213009 0.34114492 -0.43524901 -0.81228618 -235.27449 0 117800 -235.27449 -235.27449 -0.1859714 -0.3744616 -0.041525124 -0.14192749 -235.27449 0 117900 -235.27449 -235.27449 -0.13175643 -0.29642819 -0.048107828 -0.050733284 -235.27449 0 118000 -235.27449 -235.27449 0.044437973 0.00659671 -0.033859719 0.16057693 -235.27449 0 118100 -235.27449 -235.27449 0.024520312 0.019452143 0.017073229 0.037035564 -235.27449 0 118200 -235.27449 -235.27449 0.020065461 0.023310097 0.025233474 0.011652813 -235.27449 0 118300 -235.27449 -235.27449 0.0024797216 0.005694249 -0.00039420302 0.0021391189 -235.27449 0 118304 -235.27449 -235.27449 0.0009697283 -0.00039250883 -0.00072332965 0.0040250234 -235.27449 0 Loop time of 0.616005 on 1 procs for 1064 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.2646285 -235.274489635 -235.274489635 Force two-norm initial, final = 1.19633 8.83923e-06 Force max component initial, final = 1.08179 8.64124e-06 Final line search alpha, max atom move = 1 8.64124e-06 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33228 | 0.33228 | 0.33228 | 0.0 | 53.94 Neigh | 0.20643 | 0.20643 | 0.20643 | 0.0 | 33.51 Comm | 0.024449 | 0.024449 | 0.024449 | 0.0 | 3.97 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.14 Other | | 0.05179 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 528 Dangerous builds = 456 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118304 -235.32845 -235.32845 -174.52969 -48.948274 -107.76241 -366.87839 -235.32845 0 118400 -235.33197 -235.33197 -7.3273754 -1.6529331 3.1489841 -23.478177 -235.33197 0 118500 -235.3324 -235.3324 18.306326 13.658319 10.04206 31.218597 -235.3324 0 118600 -235.33253 -235.33253 -11.327438 -12.949449 -14.838686 -6.1941802 -235.33253 0 118700 -235.33278 -235.33278 1.6164408 3.8231283 -6.330094 7.3562882 -235.33278 0 118800 -235.33285 -235.33285 7.0098253 7.7883383 15.351077 -2.1099397 -235.33285 0 118900 -235.33286 -235.33286 0.080742659 0.154994 0.003916405 0.083317568 -235.33286 0 119000 -235.33286 -235.33286 0.0974849 0.23396711 -0.0089018897 0.067389476 -235.33286 0 119100 -235.33286 -235.33286 -0.055510593 -0.098790061 0.097251795 -0.16499351 -235.33286 0 119200 -235.33286 -235.33286 -0.013170384 0.033483518 -0.04673951 -0.02625516 -235.33286 0 119300 -235.33286 -235.33286 -0.016409259 0.012341894 -0.023185496 -0.038384175 -235.33286 0 119400 -235.33286 -235.33286 0.0010436712 0.00042653854 0.0013238572 0.0013806178 -235.33286 0 119441 -235.33286 -235.33286 4.6128649e-05 0.0014704434 -0.001033575 -0.00029848241 -235.33286 0 Loop time of 1.01678 on 1 procs for 1137 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328454138 -235.332855711 -235.332855711 Force two-norm initial, final = 0.838912 4.07365e-06 Force max component initial, final = 0.786976 3.15178e-06 Final line search alpha, max atom move = 1 3.15178e-06 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54789 | 0.54789 | 0.54789 | 0.0 | 53.89 Neigh | 0.32119 | 0.32119 | 0.32119 | 0.0 | 31.59 Comm | 0.042512 | 0.042512 | 0.042512 | 0.0 | 4.18 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.10 Other | | 0.104 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 704 Dangerous builds = 612 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119441 -235.38073 -235.38073 -133.92269 -52.33574 -65.596544 -283.83579 -235.38073 0 119500 -235.38251 -235.38251 -21.884065 -18.652571 -16.312678 -30.686947 -235.38251 0 119600 -235.38305 -235.38305 -11.437624 -13.34364 -15.540514 -5.4287179 -235.38305 0 119700 -235.38323 -235.38323 1.5708613 2.1563997 2.8356482 -0.27946414 -235.38323 0 119800 -235.38328 -235.38328 2.357861 3.7374075 2.0688593 1.2673162 -235.38328 0 119900 -235.38328 -235.38328 0.10721019 -0.17541005 0.43081085 0.066229772 -235.38328 0 120000 -235.38328 -235.38328 0.14231937 0.13147372 0.22935059 0.066133797 -235.38328 0 120100 -235.38328 -235.38328 0.0030140622 -0.013838482 0.022454168 0.00042650093 -235.38328 0 120200 -235.38328 -235.38328 0.028611008 0.02335692 0.027617211 0.034858893 -235.38328 0 120300 -235.38328 -235.38328 2.4109874e-05 2.3638018e-05 -3.3405119e-05 8.2096724e-05 -235.38328 0 120331 -235.38328 -235.38328 -4.4094352e-05 -5.1411127e-05 -2.1749769e-05 -5.912216e-05 -235.38328 0 Loop time of 0.756579 on 1 procs for 890 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.380730357 -235.383284686 -235.383284686 Force two-norm initial, final = 0.643802 1.92333e-07 Force max component initial, final = 0.608649 1.26823e-07 Final line search alpha, max atom move = 1 1.26823e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4439 | 0.4439 | 0.4439 | 0.0 | 58.67 Neigh | 0.17409 | 0.17409 | 0.17409 | 0.0 | 23.01 Comm | 0.052846 | 0.052846 | 0.052846 | 0.0 | 6.98 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.08485 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 447 Dangerous builds = 389 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120331 -235.4197 -235.4197 -115.84696 -83.673495 -28.441162 -235.42623 -235.4197 0 120400 -235.42127 -235.42127 -18.519808 -32.409131 -44.422975 21.272681 -235.42127 0 120500 -235.42158 -235.42158 4.9600256 5.8389138 6.7418606 2.2993024 -235.42158 0 120600 -235.42165 -235.42165 -2.4707952 -1.0080831 0.25457016 -6.6588726 -235.42165 0 120700 -235.4218 -235.4218 1.0657821 2.1982007 1.1711511 -0.17200542 -235.4218 0 120800 -235.42182 -235.42182 0.027773177 0.063896692 0.13860747 -0.11918463 -235.42182 0 120900 -235.42182 -235.42182 -0.078752151 -0.030233145 0.067740441 -0.27376375 -235.42182 0 121000 -235.42182 -235.42182 -0.0063205717 -0.0098858837 -0.030559183 0.021483351 -235.42182 0 121100 -235.42182 -235.42182 0.0039176354 -0.00035033501 0.0084687302 0.0036345111 -235.42182 0 121200 -235.42182 -235.42182 0.0011081796 0.0042995662 -0.0020163325 0.0010413052 -235.42182 0 121300 -235.42182 -235.42182 0.0051070093 0.0070876428 0.0024182885 0.0058150967 -235.42182 0 121346 -235.42182 -235.42182 0.0010677575 0.0024120315 0.00037567507 0.00041556595 -235.42182 0 Loop time of 0.44838 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 = -235.419700329 -235.421816711 -235.421816711 Force two-norm initial, final = 0.547621 1.38747e-05 Force max component initial, final = 0.504721 5.17007e-06 Final line search alpha, max atom move = 1 5.17007e-06 Iterations, force evaluations = 1015 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26177 | 0.26177 | 0.26177 | 0.0 | 58.38 Neigh | 0.11028 | 0.11028 | 0.11028 | 0.0 | 24.59 Comm | 0.024572 | 0.024572 | 0.024572 | 0.0 | 5.48 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.05 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.19 Other | | 0.05071 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 558 Dangerous builds = 494 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121346 -235.44712 -235.44712 -80.308342 -64.189603 7.0891352 -183.82456 -235.44712 0 121400 -235.44891 -235.44891 4.1625819 3.2728553 2.7466883 6.4682021 -235.44891 0 121500 -235.44902 -235.44902 1.2134652 2.4456767 2.6085585 -1.4138395 -235.44902 0 121600 -235.44903 -235.44903 0.27686795 0.2083783 0.18788685 0.4343387 -235.44903 0 121700 -235.44903 -235.44903 -0.21057662 -0.17683736 -0.23173001 -0.22316249 -235.44903 0 121800 -235.44903 -235.44903 -0.043882346 -0.032863244 -0.045199402 -0.053584393 -235.44903 0 121900 -235.44903 -235.44903 -0.012082696 -0.014781418 -0.0082639002 -0.013202769 -235.44903 0 122000 -235.44903 -235.44903 -0.0011321992 -0.00064764094 -0.0018554959 -0.00089346085 -235.44903 0 122100 -235.44903 -235.44903 -9.1663021e-07 1.1126556e-05 6.3850718e-05 -7.7727165e-05 -235.44903 0 122200 -235.44903 -235.44903 -1.6784128e-09 -4.3700901e-09 6.8992709e-09 -7.5644192e-09 -235.44903 0 122250 -235.44903 -235.44903 -1.9810464e-09 1.3864148e-09 -9.2053955e-09 1.8758417e-09 -235.44903 0 Loop time of 0.564437 on 1 procs for 904 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.447122418 -235.449029015 -235.449029015 Force two-norm initial, final = 0.426502 2.04715e-11 Force max component initial, final = 0.394013 1.97203e-11 Final line search alpha, max atom move = 1 1.97203e-11 Iterations, force evaluations = 904 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4287 | 0.4287 | 0.4287 | 0.0 | 75.95 Neigh | 0.043807 | 0.043807 | 0.043807 | 0.0 | 7.76 Comm | 0.017162 | 0.017162 | 0.017162 | 0.0 | 3.04 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.13 Other | | 0.07388 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 208 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 : 122250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122250 -235.46485 -235.46485 -55.456816 -46.33562 23.252035 -143.28686 -235.46485 0 122300 -235.46659 -235.46659 0.37376759 -0.16119287 -0.4179171 1.7004127 -235.46659 0 122400 -235.46664 -235.46664 -0.16729148 -0.50458262 -1.1150729 1.1177811 -235.46664 0 122500 -235.46665 -235.46665 -0.12291294 -0.052147029 0.03103242 -0.34762421 -235.46665 0 122600 -235.46665 -235.46665 -0.0026219379 0.0010252936 0.017586329 -0.026477436 -235.46665 0 122620 -235.46665 -235.46665 -7.3387365e-06 -0.00027852226 0.00027937931 -2.2873263e-05 -235.46665 0 Loop time of 0.281748 on 1 procs for 370 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.464845563 -235.46664526 -235.46664526 Force two-norm initial, final = 0.335476 1.89707e-06 Force max component initial, final = 0.307084 5.98437e-07 Final line search alpha, max atom move = 0.5 2.99219e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1563 | 0.1563 | 0.1563 | 0.0 | 55.48 Neigh | 0.071169 | 0.071169 | 0.071169 | 0.0 | 25.26 Comm | 0.0074153 | 0.0074153 | 0.0074153 | 0.0 | 2.63 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.11 Other | | 0.04647 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 121 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 : 122620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122620 -235.47456 -235.47456 -27.967448 -30.343532 30.884423 -84.443236 -235.47456 0 122700 -235.47543 -235.47543 0.79192714 0.060250456 1.137631 1.1778999 -235.47543 0 122800 -235.47543 -235.47543 -0.0086985136 -0.066475275 -0.12680793 0.16718766 -235.47543 0 122870 -235.47543 -235.47543 -0.01493288 0.0074830122 -0.019280576 -0.033001077 -235.47543 0 Loop time of 0.189862 on 1 procs for 250 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474561756 -235.475433732 -235.475433732 Force two-norm initial, final = 0.209659 8.38324e-05 Force max component initial, final = 0.180956 7.0743e-05 Final line search alpha, max atom move = 1 7.0743e-05 Iterations, force evaluations = 250 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10468 | 0.10468 | 0.10468 | 0.0 | 55.13 Neigh | 0.041127 | 0.041127 | 0.041127 | 0.0 | 21.66 Comm | 0.0044444 | 0.0044444 | 0.0044444 | 0.0 | 2.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.12 Other | | 0.03935 | | | 20.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 122870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122870 -235.47552 -235.47552 12.109327 -12.429874 36.287228 12.470627 -235.47552 0 122900 -235.47554 -235.47554 -0.51811665 -0.46506738 0.82142777 -1.9107103 -235.47554 0 123000 -235.47554 -235.47554 0.001959778 0.0040262042 0.0014580655 0.00039506426 -235.47554 0 123100 -235.47554 -235.47554 0.010347083 0.012675111 0.010515517 0.0078506205 -235.47554 0 123200 -235.47554 -235.47554 0.00068240938 0.0032922187 -0.00019795053 -0.0010470401 -235.47554 0 123232 -235.47554 -235.47554 -0.002417863 -0.0013981286 -0.0027767585 -0.003078702 -235.47554 0 Loop time of 0.221691 on 1 procs for 362 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475522197 -235.475536788 -235.475536788 Force two-norm initial, final = 0.0864575 9.43928e-06 Force max component initial, final = 0.0777567 6.59721e-06 Final line search alpha, max atom move = 1 6.59721e-06 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18208 | 0.18208 | 0.18208 | 0.0 | 82.13 Neigh | 0.0020981 | 0.0020981 | 0.0020981 | 0.0 | 0.95 Comm | 0.0047443 | 0.0047443 | 0.0047443 | 0.0 | 2.14 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.12 Other | | 0.03244 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 123232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123232 -235.47026 -235.47026 21.788755 -3.7868271 5.4537431 63.699349 -235.47026 0 123300 -235.4707 -235.4707 0.001811724 0.030535292 0.13061693 -0.15571705 -235.4707 0 123400 -235.4707 -235.4707 -0.021717006 -0.015336723 -0.012374402 -0.037439894 -235.4707 0 123464 -235.4707 -235.4707 0.0018482448 0.017368008 -0.0085092809 -0.0033139929 -235.4707 0 Loop time of 0.171635 on 1 procs for 232 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470258498 -235.470704704 -235.470704704 Force two-norm initial, final = 0.142633 4.27916e-05 Force max component initial, final = 0.1365 3.72239e-05 Final line search alpha, max atom move = 1 3.72239e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13295 | 0.13295 | 0.13295 | 0.0 | 77.46 Neigh | 0.0070949 | 0.0070949 | 0.0070949 | 0.0 | 4.13 Comm | 0.0040026 | 0.0040026 | 0.0040026 | 0.0 | 2.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.12 Other | | 0.02735 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 123464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123464 -235.46424 -235.46424 47.608135 3.4931432 36.865136 102.46613 -235.46424 0 123500 -235.46495 -235.46495 -7.9443713 -7.3254816 -7.4261311 -9.0815011 -235.46495 0 123600 -235.46504 -235.46504 0.2503117 0.11944416 0.049240908 0.58225004 -235.46504 0 123700 -235.46505 -235.46505 0.085102301 0.066490498 0.11569102 0.073125388 -235.46505 0 123800 -235.46505 -235.46505 0.14680313 0.057004043 0.18577456 0.19763078 -235.46505 0 123900 -235.46505 -235.46505 0.015894109 0.01779055 0.013975682 0.015916095 -235.46505 0 124000 -235.46505 -235.46505 9.5615218e-05 0.00011531888 7.2549615e-05 9.8977152e-05 -235.46505 0 124100 -235.46505 -235.46505 5.6365757e-05 7.4138436e-06 0.00010813773 5.3545699e-05 -235.46505 0 124200 -235.46505 -235.46505 -2.4984195e-06 -8.6054825e-06 -2.3355859e-06 3.44581e-06 -235.46505 0 124300 -235.46505 -235.46505 -7.0478544e-07 -8.8021691e-07 -1.1620554e-06 -7.2083967e-08 -235.46505 0 124320 -235.46505 -235.46505 6.3264206e-08 8.8169194e-08 1.2764878e-07 -2.6025356e-08 -235.46505 0 Loop time of 0.561534 on 1 procs for 856 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464235218 -235.465045231 -235.465045231 Force two-norm initial, final = 0.239338 5.4569e-10 Force max component initial, final = 0.219581 2.73579e-10 Final line search alpha, max atom move = 1 2.73579e-10 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43319 | 0.43319 | 0.43319 | 0.0 | 77.14 Neigh | 0.052181 | 0.052181 | 0.052181 | 0.0 | 9.29 Comm | 0.025385 | 0.025385 | 0.025385 | 0.0 | 4.52 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.12 Other | | 0.04997 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 128 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 : 124320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124320 -235.45516 -235.45516 1.4306203 -45.816201 8.9123163 41.195745 -235.45516 0 124400 -235.45539 -235.45539 -0.50057114 -0.62128522 -0.65024125 -0.23018694 -235.45539 0 124500 -235.45539 -235.45539 0.11432384 0.16823101 0.071317171 0.10342335 -235.45539 0 124600 -235.45539 -235.45539 0.0097548959 0.046783905 -0.02915905 0.011639832 -235.45539 0 124700 -235.45539 -235.45539 -0.0093335999 -0.00043578208 0.00043659724 -0.028001615 -235.45539 0 124800 -235.45539 -235.45539 -0.00035676506 -5.843768e-05 -0.00019025397 -0.00082160354 -235.45539 0 124900 -235.45539 -235.45539 -2.1104134e-08 -9.6905023e-08 -1.1744899e-07 1.5104162e-07 -235.45539 0 124964 -235.45539 -235.45539 -1.4927563e-08 -9.9779798e-08 7.1299733e-09 4.7867135e-08 -235.45539 0 Loop time of 0.410982 on 1 procs for 644 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.455158802 -235.455391224 -235.455391224 Force two-norm initial, final = 0.136951 4.13333e-10 Force max component initial, final = 0.0981916 2.1391e-10 Final line search alpha, max atom move = 1 2.1391e-10 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34122 | 0.34122 | 0.34122 | 0.0 | 83.02 Neigh | 0.004072 | 0.004072 | 0.004072 | 0.0 | 0.99 Comm | 0.0094044 | 0.0094044 | 0.0094044 | 0.0 | 2.29 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.13 Other | | 0.05566 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124964 -235.43856 -235.43856 -45.853052 -102.64426 -12.136298 -22.778599 -235.43856 0 125000 -235.43863 -235.43863 -0.72958583 -0.99115524 -0.90174404 -0.2958582 -235.43863 0 125100 -235.43863 -235.43863 -0.088630359 -0.11557038 -0.11781311 -0.032507583 -235.43863 0 125200 -235.43863 -235.43863 0.0034322406 -0.034481489 -0.020098563 0.064876774 -235.43863 0 125284 -235.43863 -235.43863 -0.0047559376 -0.0044798234 -0.0015850348 -0.0082029546 -235.43863 0 Loop time of 0.228213 on 1 procs for 320 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.438559673 -235.438628948 -235.438628948 Force two-norm initial, final = 0.227013 2.24372e-05 Force max component initial, final = 0.21998 1.75761e-05 Final line search alpha, max atom move = 1 1.75761e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17208 | 0.17208 | 0.17208 | 0.0 | 75.40 Neigh | 0.0060918 | 0.0060918 | 0.0060918 | 0.0 | 2.67 Comm | 0.0052981 | 0.0052981 | 0.0052981 | 0.0 | 2.32 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.12 Other | | 0.04441 | | | 19.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125284 -235.41314 -235.41314 -70.950003 -136.42056 -27.339896 -49.089552 -235.41314 0 125300 -235.41323 -235.41323 -1.0518809 -1.5322929 -2.635364 1.0120143 -235.41323 0 125400 -235.41325 -235.41325 -0.18661227 -0.17301005 -0.51063426 0.12380751 -235.41325 0 125500 -235.41325 -235.41325 0.17483966 0.15490486 0.091443473 0.27817064 -235.41325 0 125600 -235.41325 -235.41325 0.07002619 0.019948169 0.027365917 0.16276448 -235.41325 0 125700 -235.41325 -235.41325 -0.00013540107 -0.0032988987 0.0029825793 -8.9883881e-05 -235.41325 0 125708 -235.41325 -235.41325 -0.0054276119 -0.0076020791 -0.0066610493 -0.0020197074 -235.41325 0 Loop time of 0.257384 on 1 procs for 424 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.41313544 -235.413247908 -235.413247908 Force two-norm initial, final = 0.316282 2.5055e-05 Force max component initial, final = 0.292335 1.62974e-05 Final line search alpha, max atom move = 1 1.62974e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13538 | 0.13538 | 0.13538 | 0.0 | 52.60 Neigh | 0.050263 | 0.050263 | 0.050263 | 0.0 | 19.53 Comm | 0.0063701 | 0.0063701 | 0.0063701 | 0.0 | 2.47 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.14 Other | | 0.06493 | | | 25.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 125708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125708 -235.3807 -235.3807 -58.704158 -122.1795 -30.719164 -23.213814 -235.3807 0 125800 -235.38082 -235.38082 0.090015261 0.51789859 0.3410614 -0.58891421 -235.38082 0 125900 -235.38082 -235.38082 -0.070784686 -0.046202493 -0.12337898 -0.042772589 -235.38082 0 126000 -235.38082 -235.38082 -0.001815013 -0.00037811415 -0.0011560783 -0.0039108464 -235.38082 0 126100 -235.38082 -235.38082 -0.00065191945 0.00023268026 -0.0028845554 0.00069611681 -235.38082 0 126200 -235.38082 -235.38082 1.8439226e-05 -8.0643247e-05 4.4339426e-05 9.1621499e-05 -235.38082 0 126220 -235.38082 -235.38082 4.7138851e-05 -3.0099253e-05 0.00010782126 6.369454e-05 -235.38082 0 Loop time of 0.177854 on 1 procs for 512 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.38069677 -235.380818731 -235.380818731 Force two-norm initial, final = 0.275104 3.12924e-07 Force max component initial, final = 0.261777 2.30936e-07 Final line search alpha, max atom move = 1 2.30936e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12889 | 0.12889 | 0.12889 | 0.0 | 72.47 Neigh | 0.015644 | 0.015644 | 0.015644 | 0.0 | 8.80 Comm | 0.0084374 | 0.0084374 | 0.0084374 | 0.0 | 4.74 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.05 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.25 Other | | 0.02436 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 82 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126220 -235.34728 -235.34728 -13.952272 -55.131492 -31.18511 44.459788 -235.34728 0 126300 -235.34773 -235.34773 -9.5090435 -8.4225268 -9.0641596 -11.040444 -235.34773 0 126400 -235.3478 -235.3478 -1.4766591 -4.2045812 1.2840213 -1.5094174 -235.3478 0 126500 -235.3478 -235.3478 -0.0094913955 -0.021311388 -0.061515584 0.054352786 -235.3478 0 126600 -235.3478 -235.3478 -0.04088728 -0.040062277 -0.038936923 -0.043662641 -235.3478 0 126700 -235.3478 -235.3478 5.8368876e-05 0.00073434936 -0.00023656446 -0.00032267828 -235.3478 0 126800 -235.3478 -235.3478 -1.388833e-07 2.0660012e-07 -2.8218395e-06 2.1985895e-06 -235.3478 0 126896 -235.3478 -235.3478 2.6639367e-07 1.0682717e-06 -8.1388505e-07 5.4479441e-07 -235.3478 0 Loop time of 0.413061 on 1 procs for 676 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.34727945 -235.34780292 -235.34780292 Force two-norm initial, final = 0.172719 3.48771e-09 Force max component initial, final = 0.118107 2.28877e-09 Final line search alpha, max atom move = 1 2.28877e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31183 | 0.31183 | 0.31183 | 0.0 | 75.49 Neigh | 0.053157 | 0.053157 | 0.053157 | 0.0 | 12.87 Comm | 0.01431 | 0.01431 | 0.01431 | 0.0 | 3.46 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.15 Other | | 0.03307 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 258 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126896 -235.32433 -235.32433 70.147695 74.433199 -8.327262 144.33715 -235.32433 0 126900 -235.32454 -235.32454 -21.050712 -41.708506 35.795168 -57.238797 -235.32454 0 127000 -235.32621 -235.32621 18.933105 13.73586 16.478722 26.584732 -235.32621 0 127100 -235.32647 -235.32647 -13.749418 -19.563348 -16.476268 -5.2086371 -235.32647 0 127200 -235.32655 -235.32655 -1.5940571 2.7260176 0.41226831 -7.9204571 -235.32655 0 127300 -235.32674 -235.32674 3.6756042 11.888178 1.9767657 -2.838131 -235.32674 0 127400 -235.32677 -235.32677 3.1552756 1.0546788 4.2464974 4.1646505 -235.32677 0 127500 -235.32677 -235.32677 -0.11811388 -0.062164675 -0.10324635 -0.18893061 -235.32677 0 127600 -235.32677 -235.32677 0.0094613105 -0.28077774 0.29985903 0.009302646 -235.32677 0 127700 -235.32677 -235.32677 0.0033648813 0.0037669226 0.027108344 -0.020780622 -235.32677 0 127800 -235.32677 -235.32677 0.00029842019 5.6272434e-05 -0.0016830002 0.0025219884 -235.32677 0 127900 -235.32677 -235.32677 0.0012708714 0.00059111641 0.0016747537 0.0015467441 -235.32677 0 128000 -235.32677 -235.32677 -5.3388165e-06 0.00011280019 8.0250042e-05 -0.00020906669 -235.32677 0 128006 -235.32677 -235.32677 -2.2973005e-07 -3.1252406e-05 -1.4552486e-05 4.5115701e-05 -235.32677 0 Loop time of 0.956212 on 1 procs for 1110 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.324326493 -235.326774139 -235.326774139 Force two-norm initial, final = 0.358999 1.27529e-07 Force max component initial, final = 0.309209 9.66326e-08 Final line search alpha, max atom move = 1 9.66326e-08 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53877 | 0.53877 | 0.53877 | 0.0 | 56.34 Neigh | 0.27973 | 0.27973 | 0.27973 | 0.0 | 29.25 Comm | 0.039541 | 0.039541 | 0.039541 | 0.0 | 4.14 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.10 Other | | 0.09705 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 658 Dangerous builds = 571 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128006 -235.32215 -235.32215 61.182565 86.037617 -6.6942925 104.20437 -235.32215 0 128100 -235.32302 -235.32302 5.6364839 3.9593125 4.48241 8.4677291 -235.32302 0 128200 -235.32312 -235.32312 -2.9310704 -5.1926801 0.9106977 -4.5112287 -235.32312 0 128300 -235.32312 -235.32312 -0.45921805 -0.34176275 -0.54149154 -0.49439987 -235.32312 0 128400 -235.32312 -235.32312 -0.057986804 -0.048122113 -0.067764956 -0.058073343 -235.32312 0 128500 -235.32312 -235.32312 -9.229672e-05 -0.0025191642 0.0015905881 0.00065168597 -235.32312 0 128553 -235.32312 -235.32312 -0.00022527198 0.0013280633 -0.00073602402 -0.0012678553 -235.32312 0 Loop time of 0.24983 on 1 procs for 547 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322153997 -235.323124089 -235.323124089 Force two-norm initial, final = 0.295469 4.39812e-06 Force max component initial, final = 0.223298 2.84521e-06 Final line search alpha, max atom move = 1 2.84521e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15705 | 0.15705 | 0.15705 | 0.0 | 62.86 Neigh | 0.04824 | 0.04824 | 0.04824 | 0.0 | 19.31 Comm | 0.012708 | 0.012708 | 0.012708 | 0.0 | 5.09 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.21 Other | | 0.03123 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 231 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128553 -235.32596 -235.32596 -40.319604 -56.616018 8.1117495 -72.454543 -235.32596 0 128600 -235.32652 -235.32652 3.8714529 6.5363426 5.238011 -0.15999482 -235.32652 0 128700 -235.32655 -235.32655 -4.4988928 -1.1311235 -2.7969822 -9.5685726 -235.32655 0 128800 -235.32665 -235.32665 -0.073687223 -0.94188918 0.041861277 0.67896624 -235.32665 0 128900 -235.32665 -235.32665 0.18895437 0.38160015 0.20768096 -0.022417993 -235.32665 0 129000 -235.32665 -235.32665 -0.010650079 -0.094713746 0.013893609 0.048869899 -235.32665 0 129100 -235.32665 -235.32665 0.01192098 0.012352112 0.013428435 0.0099823948 -235.32665 0 129200 -235.32665 -235.32665 0.0020761267 0.0019098648 0.00080772246 0.0035107929 -235.32665 0 129300 -235.32665 -235.32665 0.0019231847 0.0023729285 0.0021468978 0.0012497278 -235.32665 0 129400 -235.32665 -235.32665 0.00017403673 -0.00011801603 2.9107649e-05 0.00061101858 -235.32665 0 129452 -235.32665 -235.32665 8.0481183e-07 -3.0525533e-06 -1.0078476e-06 6.4748364e-06 -235.32665 0 Loop time of 0.406344 on 1 procs for 899 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.325963789 -235.326650315 -235.326650315 Force two-norm initial, final = 0.202001 1.67599e-08 Force max component initial, final = 0.15529 1.38783e-08 Final line search alpha, max atom move = 1 1.38783e-08 Iterations, force evaluations = 899 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28497 | 0.28497 | 0.28497 | 0.0 | 70.13 Neigh | 0.061071 | 0.061071 | 0.061071 | 0.0 | 15.03 Comm | 0.017813 | 0.017813 | 0.017813 | 0.0 | 4.38 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.04 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.17 Other | | 0.04165 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 298 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129452 -235.34464 -235.34464 -77.095317 -91.438112 14.892278 -154.74012 -235.34464 0 129500 -235.34727 -235.34727 -21.349706 -17.537685 -19.589332 -26.9221 -235.34727 0 129600 -235.34744 -235.34744 -0.24218365 0.26050251 -0.766576 -0.22047745 -235.34744 0 129700 -235.34745 -235.34745 -0.41018861 -0.40564508 -0.63938429 -0.18553647 -235.34745 0 129800 -235.34745 -235.34745 -0.016539961 -0.046551547 0.017133797 -0.020202134 -235.34745 0 129900 -235.34745 -235.34745 -0.0039397388 -0.02065958 0.012805203 -0.0039648393 -235.34745 0 130000 -235.34745 -235.34745 -0.068434013 -0.060347145 -0.068961367 -0.075993528 -235.34745 0 130100 -235.34745 -235.34745 -0.0090994094 -0.014432469 0.0018138022 -0.014679561 -235.34745 0 130200 -235.34745 -235.34745 0.018339669 0.01385809 0.024318492 0.016842426 -235.34745 0 130300 -235.34745 -235.34745 0.008773166 0.0080809299 0.013625124 0.0046134442 -235.34745 0 130358 -235.34745 -235.34745 0.00034413644 -8.8365726e-05 -0.0027509844 0.0038717594 -235.34745 0 Loop time of 0.421263 on 1 procs for 906 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.344643795 -235.347448176 -235.347448176 Force two-norm initial, final = 0.39707 1.0765e-05 Force max component initial, final = 0.331592 8.29827e-06 Final line search alpha, max atom move = 1 8.29827e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29807 | 0.29807 | 0.29807 | 0.0 | 70.76 Neigh | 0.037942 | 0.037942 | 0.037942 | 0.0 | 9.01 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 5.88 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.04 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.20 Other | | 0.05948 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 164 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130358 -235.3798 -235.3798 4.8031946 39.884523 30.424392 -55.899331 -235.3798 0 130400 -235.38022 -235.38022 24.447061 37.700922 29.865329 5.7749333 -235.38022 0 130500 -235.38039 -235.38039 -4.1970515 -2.4118044 -3.404577 -6.7747731 -235.38039 0 130600 -235.38041 -235.38041 0.04264606 0.11036895 -0.060859057 0.078428291 -235.38041 0 130700 -235.38041 -235.38041 -0.16076884 -0.1402354 -0.25121343 -0.090857675 -235.38041 0 130800 -235.38041 -235.38041 -0.0020719135 0.0079017226 -0.012391957 -0.0017255055 -235.38041 0 130900 -235.38041 -235.38041 -1.8730827e-06 -3.2373218e-06 -1.9233544e-05 1.6851618e-05 -235.38041 0 131000 -235.38041 -235.38041 -1.4940505e-07 -1.5618321e-07 -1.3542158e-07 -1.5661036e-07 -235.38041 0 131068 -235.38041 -235.38041 6.8637471e-10 -7.4109954e-09 2.4011809e-09 7.0689386e-09 -235.38041 0 Loop time of 0.339743 on 1 procs for 710 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.379797233 -235.380407148 -235.380407148 Force two-norm initial, final = 0.169748 4.46222e-11 Force max component initial, final = 0.119752 1.58748e-11 Final line search alpha, max atom move = 1 1.58748e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21723 | 0.21723 | 0.21723 | 0.0 | 63.94 Neigh | 0.060287 | 0.060287 | 0.060287 | 0.0 | 17.75 Comm | 0.01568 | 0.01568 | 0.01568 | 0.0 | 4.62 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.04 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.17 Other | | 0.04583 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 270 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131068 -235.41279 -235.41279 58.389722 120.60892 31.532109 23.028132 -235.41279 0 131100 -235.41289 -235.41289 -5.0841316 -6.9888238 -5.9851665 -2.2784046 -235.41289 0 131200 -235.41291 -235.41291 0.4275671 0.50095917 0.27578054 0.50596159 -235.41291 0 131300 -235.41291 -235.41291 -0.001879495 -0.020028538 -0.0069938648 0.021383917 -235.41291 0 131400 -235.41291 -235.41291 -0.00075070253 0.00037724474 -0.00051407996 -0.0021152724 -235.41291 0 131428 -235.41291 -235.41291 1.6712603e-05 4.0643758e-05 -2.5099132e-05 3.4593182e-05 -235.41291 0 Loop time of 0.140497 on 1 procs for 360 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.412788051 -235.412909114 -235.412909114 Force two-norm initial, final = 0.272228 4.41782e-07 Force max component initial, final = 0.258378 8.70378e-08 Final line search alpha, max atom move = 0.5 4.35189e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09505 | 0.09505 | 0.09505 | 0.0 | 67.65 Neigh | 0.019853 | 0.019853 | 0.019853 | 0.0 | 14.13 Comm | 0.0069571 | 0.0069571 | 0.0069571 | 0.0 | 4.95 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.04 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.21 Other | | 0.01828 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 82 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 : 131428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131428 -235.43829 -235.43829 70.680078 136.32969 27.043469 48.667073 -235.43829 0 131500 -235.4384 -235.4384 -1.3673849 -1.2561124 -0.95362587 -1.8924163 -235.4384 0 131600 -235.4384 -235.4384 0.16567548 0.27439847 0.05765274 0.16497522 -235.4384 0 131700 -235.4384 -235.4384 0.10800902 -0.021096026 0.1150465 0.23007658 -235.4384 0 131800 -235.4384 -235.4384 -0.085497037 -0.091940264 0.046905748 -0.2114566 -235.4384 0 131851 -235.4384 -235.4384 -0.0034005857 -0.012514079 -0.0068793362 0.0091916586 -235.4384 0 Loop time of 0.186072 on 1 procs for 423 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.43828735 -235.438399442 -235.438399442 Force two-norm initial, final = 0.315632 3.72411e-05 Force max component initial, final = 0.292094 2.68007e-05 Final line search alpha, max atom move = 1 2.68007e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15026 | 0.15026 | 0.15026 | 0.0 | 80.75 Neigh | 0.0087082 | 0.0087082 | 0.0087082 | 0.0 | 4.68 Comm | 0.0065753 | 0.0065753 | 0.0065753 | 0.0 | 3.53 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.17 Other | | 0.02015 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131851 -235.45519 -235.45519 46.229858 102.77743 12.180252 23.731891 -235.45519 0 131900 -235.45526 -235.45526 -1.1093148 -1.070195 -1.3445226 -0.91322666 -235.45526 0 132000 -235.45526 -235.45526 -0.0030805559 0.0021757838 -0.016857379 0.0054399271 -235.45526 0 132100 -235.45526 -235.45526 -0.003489531 -0.0047228239 -0.0016331807 -0.0041125885 -235.45526 0 132146 -235.45526 -235.45526 -0.0008467716 -0.00097979623 -0.00072010951 -0.00084040904 -235.45526 0 Loop time of 0.217872 on 1 procs for 295 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.455189421 -235.455258015 -235.455258015 Force two-norm initial, final = 0.227704 3.26682e-06 Force max component initial, final = 0.220241 2.09881e-06 Final line search alpha, max atom move = 1 2.09881e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1598 | 0.1598 | 0.1598 | 0.0 | 73.35 Neigh | 0.0020564 | 0.0020564 | 0.0020564 | 0.0 | 0.94 Comm | 0.0091515 | 0.0091515 | 0.0091515 | 0.0 | 4.20 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.14 Other | | 0.04649 | | | 21.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 132146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132146 -235.46478 -235.46478 2.785801 48.021986 -7.8622515 -31.802332 -235.46478 0 132200 -235.46497 -235.46497 0.34066124 0.26896545 0.343467 0.40955127 -235.46497 0 132300 -235.46497 -235.46497 0.00388906 -0.013238029 0.058951502 -0.034046293 -235.46497 0 132400 -235.46497 -235.46497 -0.012031253 -0.0012500377 -0.030575999 -0.0042677222 -235.46497 0 132500 -235.46497 -235.46497 -5.1950426e-05 -5.3235976e-05 -5.5967352e-05 -4.664795e-05 -235.46497 0 132535 -235.46497 -235.46497 1.6801728e-06 4.1660406e-06 -9.8438872e-07 1.8588666e-06 -235.46497 0 Loop time of 0.268 on 1 procs for 389 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.464777342 -235.464972885 -235.464972885 Force two-norm initial, final = 0.127253 3.17346e-07 Force max component initial, final = 0.102917 7.35238e-08 Final line search alpha, max atom move = 0.5 3.67619e-08 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18643 | 0.18643 | 0.18643 | 0.0 | 69.56 Neigh | 0.0071659 | 0.0071659 | 0.0071659 | 0.0 | 2.67 Comm | 0.018807 | 0.018807 | 0.018807 | 0.0 | 7.02 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.12 Other | | 0.05521 | | | 20.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 34 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 : 132535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132535 -235.46995 -235.46995 -43.539326 -4.7648451 -35.10865 -90.744482 -235.46995 0 132600 -235.47036 -235.47036 -14.586599 -12.334268 -12.518395 -18.907135 -235.47036 0 132700 -235.47054 -235.47054 -2.3440279 -7.1475655 -6.6411645 6.7566464 -235.47054 0 132800 -235.47064 -235.47064 -0.68876514 -1.7265821 -1.6069698 1.2672566 -235.47064 0 132900 -235.47066 -235.47066 -0.27588379 -0.28531943 -0.24741404 -0.29491788 -235.47066 0 133000 -235.47066 -235.47066 0.00033374179 0.011954658 0.0048426428 -0.015796076 -235.47066 0 133100 -235.47066 -235.47066 0.021406132 0.026881708 0.02228325 0.015053437 -235.47066 0 133200 -235.47066 -235.47066 0.0004194239 9.2898946e-05 -0.00078584599 0.0019512187 -235.47066 0 133239 -235.47066 -235.47066 2.5989901e-06 0.00068773735 -0.00066785232 -1.2088066e-05 -235.47066 0 Loop time of 0.488018 on 1 procs for 704 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46995244 -235.470662 -235.470662 Force two-norm initial, final = 0.213685 2.07341e-06 Force max component initial, final = 0.19448 1.47347e-06 Final line search alpha, max atom move = 1 1.47347e-06 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23936 | 0.23936 | 0.23936 | 0.0 | 49.05 Neigh | 0.18199 | 0.18199 | 0.18199 | 0.0 | 37.29 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 4.71 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.14 Other | | 0.04287 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 532 Dangerous builds = 512 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133239 -235.47212 -235.47212 -41.924935 -7.3344992 -50.326784 -68.113523 -235.47212 0 133300 -235.47238 -235.47238 -0.66046166 -2.4003231 -0.23903477 0.65797289 -235.47238 0 133400 -235.47239 -235.47239 -0.023426864 0.022935855 -0.027457856 -0.065758592 -235.47239 0 133500 -235.47239 -235.47239 0.010087745 -0.05885601 0.067953191 0.021166054 -235.47239 0 133600 -235.47239 -235.47239 -0.0284057 -0.031774331 -0.11534621 0.061903441 -235.47239 0 133700 -235.47239 -235.47239 -0.00010009337 0.00011835161 0.0013026311 -0.0017212628 -235.47239 0 133724 -235.47239 -235.47239 3.4109948e-05 0.00019580347 -0.00014399313 5.0519503e-05 -235.47239 0 Loop time of 0.37044 on 1 procs for 485 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472124684 -235.472386576 -235.472386576 Force two-norm initial, final = 0.184311 5.69645e-07 Force max component initial, final = 0.145965 4.19466e-07 Final line search alpha, max atom move = 1 4.19466e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26907 | 0.26907 | 0.26907 | 0.0 | 72.63 Neigh | 0.021252 | 0.021252 | 0.021252 | 0.0 | 5.74 Comm | 0.026659 | 0.026659 | 0.026659 | 0.0 | 7.20 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.13 Other | | 0.05289 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 133724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133724 -235.46433 -235.46433 7.1424551 23.205938 -50.609742 48.831169 -235.46433 0 133800 -235.46463 -235.46463 0.018563636 -0.2222714 -0.019248202 0.29721051 -235.46463 0 133900 -235.46463 -235.46463 0.02100448 -0.10019758 0.17453328 -0.011322253 -235.46463 0 134000 -235.46463 -235.46463 0.14102126 0.20077902 0.11144561 0.11083916 -235.46463 0 134100 -235.46463 -235.46463 -0.15382547 -0.18820754 -0.11912998 -0.1541389 -235.46463 0 134200 -235.46463 -235.46463 -0.0012020286 -0.00078388046 -0.0012485662 -0.0015736392 -235.46463 0 134220 -235.46463 -235.46463 -0.0034923792 -0.0040386362 -0.0032188189 -0.0032196824 -235.46463 0 Loop time of 0.227451 on 1 procs for 496 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464331839 -235.464634644 -235.464634644 Force two-norm initial, final = 0.162501 1.30472e-05 Force max component initial, final = 0.108445 8.65252e-06 Final line search alpha, max atom move = 1 8.65252e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18053 | 0.18053 | 0.18053 | 0.0 | 79.37 Neigh | 0.011464 | 0.011464 | 0.011464 | 0.0 | 5.04 Comm | 0.0086265 | 0.0086265 | 0.0086265 | 0.0 | 3.79 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.04 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.20 Other | | 0.02628 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 134220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134220 -235.44387 -235.44387 54.745964 43.045149 -37.672944 158.86569 -235.44387 0 134300 -235.4456 -235.4456 -7.8180103 -7.1073215 -9.2950303 -7.0516792 -235.4456 0 134400 -235.44563 -235.44563 0.07070174 -0.25352194 0.73674337 -0.27111621 -235.44563 0 134500 -235.44563 -235.44563 0.074856368 -0.21350547 0.3650418 0.07303277 -235.44563 0 134600 -235.44563 -235.44563 0.010879794 0.011887322 0.012183118 0.0085689434 -235.44563 0 134700 -235.44563 -235.44563 0.016375952 0.030378918 0.035741467 -0.016992528 -235.44563 0 134800 -235.44563 -235.44563 0.0088073345 0.0066382561 -0.00012333706 0.019907084 -235.44563 0 134900 -235.44563 -235.44563 0.0045319978 0.0056216333 0.0041824571 0.003791903 -235.44563 0 135000 -235.44563 -235.44563 -0.0029107 0.00019422369 0.00080735516 -0.0097336788 -235.44563 0 135100 -235.44563 -235.44563 0.0013827843 0.002073062 0.0026268923 -0.00055160135 -235.44563 0 135200 -235.44563 -235.44563 0.00047394304 0.00037704956 0.00020430141 0.00084047815 -235.44563 0 135300 -235.44563 -235.44563 0.0016801471 0.0017986332 0.0017119524 0.0015298558 -235.44563 0 135400 -235.44563 -235.44563 2.5463791e-06 1.4307792e-06 4.9724478e-06 1.2359104e-06 -235.44563 0 135500 -235.44563 -235.44563 1.271198e-07 1.18663e-07 1.4438919e-07 1.1830721e-07 -235.44563 0 135579 -235.44563 -235.44563 -1.6734789e-09 -1.6914002e-09 -8.3883124e-10 -2.4902052e-09 -235.44563 0 Loop time of 0.625912 on 1 procs for 1359 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.443872284 -235.445632557 -235.445632557 Force two-norm initial, final = 0.372711 7.07267e-12 Force max component initial, final = 0.340412 5.33358e-12 Final line search alpha, max atom move = 1 5.33358e-12 Iterations, force evaluations = 1359 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47812 | 0.47812 | 0.47812 | 0.0 | 76.39 Neigh | 0.033912 | 0.033912 | 0.033912 | 0.0 | 5.42 Comm | 0.024536 | 0.024536 | 0.024536 | 0.0 | 3.92 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.22 Other | | 0.0878 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 148 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 : 135579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135579 -235.41386 -235.41386 92.374831 61.259656 -15.306424 231.17126 -235.41386 0 135600 -235.41636 -235.41636 -12.239145 -24.25158 10.385918 -22.851773 -235.41636 0 135700 -235.41653 -235.41653 -0.7592938 -0.90222845 -1.0461456 -0.32950732 -235.41653 0 135800 -235.41654 -235.41654 -2.0936017 -1.9809301 -2.0754569 -2.2244182 -235.41654 0 135900 -235.41654 -235.41654 1.0433082 1.3258347 1.1091461 0.69494396 -235.41654 0 136000 -235.41654 -235.41654 -0.025419116 -0.012378929 -0.028554047 -0.035324371 -235.41654 0 136100 -235.41654 -235.41654 -0.016440402 -0.039849582 0.020061475 -0.0295331 -235.41654 0 136200 -235.41654 -235.41654 -0.019842115 -0.027284869 -0.017596709 -0.014644767 -235.41654 0 136300 -235.41654 -235.41654 0.017830335 0.016714446 0.0092425149 0.027534044 -235.41654 0 136400 -235.41654 -235.41654 -0.011410774 -0.011355455 -0.0095754713 -0.013301394 -235.41654 0 136500 -235.41654 -235.41654 0.0037377723 0.0037130707 0.0048364134 0.0026638328 -235.41654 0 136600 -235.41654 -235.41654 -0.0012008883 -0.0017032502 -0.0016680597 -0.00023135502 -235.41654 0 136700 -235.41654 -235.41654 0.00012147921 9.5896267e-05 0.00014553537 0.00012300601 -235.41654 0 136800 -235.41654 -235.41654 7.5323998e-07 6.4570033e-06 -6.6380598e-06 2.4407764e-06 -235.41654 0 136900 -235.41654 -235.41654 -1.7134927e-06 -1.5103904e-06 -1.956124e-06 -1.6739636e-06 -235.41654 0 137000 -235.41654 -235.41654 -2.8301644e-08 -3.0251974e-08 -2.6508549e-08 -2.8144409e-08 -235.41654 0 137075 -235.41654 -235.41654 4.9452147e-10 7.9246252e-10 -2.0656252e-10 8.9766441e-10 -235.41654 0 Loop time of 0.664192 on 1 procs for 1496 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.413863341 -235.416544644 -235.416544644 Force two-norm initial, final = 0.52663 3.24596e-12 Force max component initial, final = 0.495379 1.92274e-12 Final line search alpha, max atom move = 1 1.92274e-12 Iterations, force evaluations = 1496 2989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50227 | 0.50227 | 0.50227 | 0.0 | 75.62 Neigh | 0.040496 | 0.040496 | 0.040496 | 0.0 | 6.10 Comm | 0.028385 | 0.028385 | 0.028385 | 0.0 | 4.27 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.04 Modify | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 0.35 Other | | 0.09045 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 164 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137075 -235.37463 -235.37463 131.05131 82.381922 24.04496 286.72705 -235.37463 0 137100 -235.37722 -235.37722 -49.734052 -61.265695 -79.102532 -8.8339305 -235.37722 0 137200 -235.37764 -235.37764 -8.3298865 -7.5652743 -6.7845752 -10.63981 -235.37764 0 137300 -235.37768 -235.37768 -0.26832531 0.31362239 -0.68744923 -0.43114909 -235.37768 0 137400 -235.37768 -235.37768 -0.18758526 -0.39507392 -0.04673041 -0.12095146 -235.37768 0 137494 -235.37768 -235.37768 0.00091875151 -0.0029031337 0.0045450596 0.0011143287 -235.37768 0 Loop time of 0.254177 on 1 procs for 419 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.37462625 -235.377681792 -235.377681792 Force two-norm initial, final = 0.653923 1.29929e-05 Force max component initial, final = 0.61451 9.74634e-06 Final line search alpha, max atom move = 1 9.74634e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15224 | 0.15224 | 0.15224 | 0.0 | 59.90 Neigh | 0.065659 | 0.065659 | 0.065659 | 0.0 | 25.83 Comm | 0.01068 | 0.01068 | 0.01068 | 0.0 | 4.20 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.15 Other | | 0.02513 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 172 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 : 137494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137494 -235.32617 -235.32617 157.9011 64.682495 73.933525 335.08729 -235.32617 0 137500 -235.32859 -235.32859 -85.398388 -39.667076 -199.08057 -17.447514 -235.32859 0 137600 -235.32922 -235.32922 -5.315917 -1.0123792 3.1015087 -18.036881 -235.32922 0 137700 -235.32953 -235.32953 21.433248 24.442748 23.772106 16.084888 -235.32953 0 137800 -235.32956 -235.32956 0.20153814 1.1228174 -0.24938771 -0.26881527 -235.32956 0 137900 -235.32956 -235.32956 0.011168361 -0.02280304 0.065514717 -0.009206594 -235.32956 0 138000 -235.32956 -235.32956 -0.00089696014 -0.045799272 -0.013232652 0.056341043 -235.32956 0 138100 -235.32956 -235.32956 -0.010060544 -0.016485774 -0.027858354 0.014162496 -235.32956 0 138200 -235.32956 -235.32956 -0.0027292109 -0.0026118038 -0.0027030102 -0.0028728186 -235.32956 0 138234 -235.32956 -235.32956 0.023224355 -0.0021355264 0.041773951 0.03003464 -235.32956 0 Loop time of 0.581014 on 1 procs for 740 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.326173209 -235.329562845 -235.329562845 Force two-norm initial, final = 0.760275 0.000111143 Force max component initial, final = 0.718322 8.95805e-05 Final line search alpha, max atom move = 1 8.95805e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3991 | 0.3991 | 0.3991 | 0.0 | 68.69 Neigh | 0.083439 | 0.083439 | 0.083439 | 0.0 | 14.36 Comm | 0.027057 | 0.027057 | 0.027057 | 0.0 | 4.66 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.13 Other | | 0.0705 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 317 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138234 -235.27102 -235.27102 198.83708 70.032228 119.28944 407.18957 -235.27102 0 138300 -235.27564 -235.27564 -9.9687613 -9.4866577 -9.38171 -11.037916 -235.27564 0 138400 -235.27573 -235.27573 -2.190164 -4.270614 -5.6112901 3.311412 -235.27573 0 138500 -235.27578 -235.27578 6.1546321 6.9650949 7.5706913 3.9281099 -235.27578 0 138600 -235.27596 -235.27596 -7.201058 -12.703201 -16.550433 7.6504604 -235.27596 0 138700 -235.27605 -235.27605 -2.1195734 -2.7880095 -1.5022751 -2.0684356 -235.27605 0 138800 -235.27607 -235.27607 -0.5359667 -1.0410807 -0.24829531 -0.31852414 -235.27607 0 138900 -235.27607 -235.27607 0.009000473 0.016935346 0.020794063 -0.01072799 -235.27607 0 139000 -235.27607 -235.27607 -0.0049190953 -0.010564265 -0.0045525606 0.00035953926 -235.27607 0 139065 -235.27607 -235.27607 0.0048150043 0.0061044726 0.0034818354 0.0048587048 -235.27607 0 Loop time of 0.985505 on 1 procs for 831 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.271019924 -235.276070019 -235.276070019 Force two-norm initial, final = 0.935709 1.83492e-05 Force max component initial, final = 0.873129 1.31001e-05 Final line search alpha, max atom move = 1 1.31001e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51246 | 0.51246 | 0.51246 | 0.0 | 52.00 Neigh | 0.29675 | 0.29675 | 0.29675 | 0.0 | 30.11 Comm | 0.041336 | 0.041336 | 0.041336 | 0.0 | 4.19 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.09 Other | | 0.1339 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 683 Dangerous builds = 597 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139065 -235.22039 -235.22039 269.79205 115.09382 180.35801 513.92431 -235.22039 0 139100 -235.2278 -235.2278 53.501888 43.458081 38.966558 78.081024 -235.2278 0 139200 -235.2284 -235.2284 -5.8763992 -27.104751 -32.913873 42.389426 -235.2284 0 139300 -235.22911 -235.22911 -1.199854 -0.87981897 -1.1646728 -1.5550701 -235.22911 0 139400 -235.22918 -235.22918 -2.6667037 -3.25263 -3.1672493 -1.5802318 -235.22918 0 139500 -235.22919 -235.22919 0.16669783 0.060270402 -0.29853862 0.73836171 -235.22919 0 139600 -235.22919 -235.22919 -0.0047675841 0.05613957 -0.085224662 0.014782341 -235.22919 0 139700 -235.22919 -235.22919 -0.041647677 -0.043640577 -0.055349449 -0.025953005 -235.22919 0 139800 -235.22919 -235.22919 -0.0057227149 -0.0066390427 -0.0030687007 -0.0074604012 -235.22919 0 139805 -235.22919 -235.22919 0.00019607179 -0.0013542668 0.002680885 -0.00073840284 -235.22919 0 Loop time of 0.405656 on 1 procs for 740 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.22039408 -235.229193631 -235.229193631 Force two-norm initial, final = 1.21047 6.74629e-06 Force max component initial, final = 1.10241 5.75295e-06 Final line search alpha, max atom move = 1 5.75295e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22648 | 0.22648 | 0.22648 | 0.0 | 55.83 Neigh | 0.10999 | 0.10999 | 0.10999 | 0.0 | 27.11 Comm | 0.022568 | 0.022568 | 0.022568 | 0.0 | 5.56 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.04 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.19 Other | | 0.04569 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 435 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139805 -235.19203 -235.19203 323.56854 180.24227 221.96746 568.49589 -235.19203 0 139900 -235.20148 -235.20148 6.1082781 4.30448 4.203914 9.8164402 -235.20148 0 140000 -235.20165 -235.20165 -3.2834113 -4.4808856 -4.6267482 -0.74260005 -235.20165 0 140100 -235.20182 -235.20182 0.32604303 0.12908905 0.31060063 0.53843942 -235.20182 0 140200 -235.20182 -235.20182 0.012922235 -0.098653135 0.13917802 -0.0017581844 -235.20182 0 140300 -235.20182 -235.20182 0.0061622252 0.013942572 0.017622582 -0.013078479 -235.20182 0 140400 -235.20182 -235.20182 0.02158631 -0.0080710762 0.055809738 0.017020268 -235.20182 0 140500 -235.20182 -235.20182 0.0066222871 0.026284976 -0.019536862 0.013118747 -235.20182 0 140575 -235.20182 -235.20182 -0.00024291973 -0.00020720789 0.00051774133 -0.0010392926 -235.20182 0 Loop time of 0.389262 on 1 procs for 770 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192026158 -235.201824955 -235.201824955 Force two-norm initial, final = 1.38168 4.00731e-06 Force max component initial, final = 1.22013 2.23005e-06 Final line search alpha, max atom move = 1 2.23005e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23453 | 0.23453 | 0.23453 | 0.0 | 60.25 Neigh | 0.086783 | 0.086783 | 0.086783 | 0.0 | 22.29 Comm | 0.020714 | 0.020714 | 0.020714 | 0.0 | 5.32 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.04 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.20 Other | | 0.04629 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 401 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140575 -235.18499 -235.18499 336.02511 223.84493 237.55572 546.67469 -235.18499 0 140600 -235.19216 -235.19216 7.5865751 -4.6926661 13.387482 14.064909 -235.19216 0 140700 -235.19284 -235.19284 -1.3609128 -0.95039558 2.1917084 -5.3240513 -235.19284 0 140800 -235.1929 -235.1929 0.050036234 0.05115811 -0.039059718 0.13801031 -235.1929 0 140900 -235.1929 -235.1929 -0.0040738134 0.086053504 -0.064219503 -0.034055442 -235.1929 0 141000 -235.1929 -235.1929 0.0022817286 -0.019596534 0.024988492 0.0014532275 -235.1929 0 141100 -235.1929 -235.1929 -0.0016327256 -0.0016699429 -0.0015298559 -0.001698378 -235.1929 0 141200 -235.1929 -235.1929 0.00016271449 0.00016327356 0.00015020348 0.00017466643 -235.1929 0 141283 -235.1929 -235.1929 -1.6687426e-07 -1.8771801e-07 -1.5558451e-07 -1.5732027e-07 -235.1929 0 Loop time of 0.302738 on 1 procs for 708 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.184994024 -235.192897433 -235.192897433 Force two-norm initial, final = 1.37963 1.05375e-08 Force max component initial, final = 1.17397 3.0688e-09 Final line search alpha, max atom move = 0.5 1.5344e-09 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20899 | 0.20899 | 0.20899 | 0.0 | 69.03 Neigh | 0.038117 | 0.038117 | 0.038117 | 0.0 | 12.59 Comm | 0.014615 | 0.014615 | 0.014615 | 0.0 | 4.83 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.22 Other | | 0.04023 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 162 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141283 -235.19137 -235.19137 286.83496 207.47854 231.67574 421.35061 -235.19137 0 141300 -235.19381 -235.19381 6.4563928 10.691036 10.909937 -2.231794 -235.19381 0 141400 -235.19406 -235.19406 -9.2527549 -7.5233162 -7.445967 -12.788981 -235.19406 0 141500 -235.19415 -235.19415 -2.3016813 -6.1725697 -6.4746735 5.7421994 -235.19415 0 141600 -235.1942 -235.1942 2.8899658 4.3699911 4.492337 -0.19243056 -235.1942 0 141700 -235.1944 -235.1944 -1.9813921 -2.2333522 -1.483328 -2.2274961 -235.1944 0 141800 -235.19442 -235.19442 0.26293258 0.36651793 -0.72325439 1.1455342 -235.19442 0 141900 -235.19442 -235.19442 -0.29279988 -0.20707819 0.01437503 -0.68569649 -235.19442 0 142000 -235.19442 -235.19442 -0.010161682 -0.018117288 -0.024976243 0.012608484 -235.19442 0 142100 -235.19442 -235.19442 -7.7209443e-06 -3.7280973e-05 2.5971659e-05 -1.1853519e-05 -235.19442 0 142200 -235.19442 -235.19442 -8.8827176e-06 5.0389379e-06 -1.8550603e-06 -2.983203e-05 -235.19442 0 142215 -235.19442 -235.19442 2.6941299e-05 1.6433167e-05 6.051164e-05 3.8790917e-06 -235.19442 0 Loop time of 0.914015 on 1 procs for 932 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191367575 -235.194424754 -235.194424754 Force two-norm initial, final = 1.1313 1.36028e-07 Force max component initial, final = 0.905306 1.30053e-07 Final line search alpha, max atom move = 1 1.30053e-07 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47167 | 0.47167 | 0.47167 | 0.0 | 51.60 Neigh | 0.30308 | 0.30308 | 0.30308 | 0.0 | 33.16 Comm | 0.043743 | 0.043743 | 0.043743 | 0.0 | 4.79 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.09 Other | | 0.09448 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 778 Dangerous builds = 744 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142215 -235.19504 -235.19504 269.82763 205.05611 225.73222 378.69455 -235.19504 0 142300 -235.19715 -235.19715 -7.0035797 -11.996648 -17.900978 8.8868868 -235.19715 0 142400 -235.1972 -235.1972 2.1475492 3.0676586 3.5055262 -0.1305371 -235.1972 0 142500 -235.19721 -235.19721 -0.41935553 -0.76393369 -0.34932155 -0.14481134 -235.19721 0 142600 -235.19721 -235.19721 0.016645187 0.017283724 0.0072590648 0.025392772 -235.19721 0 142700 -235.19721 -235.19721 0.008454062 0.0089282597 0.01038981 0.0060441165 -235.19721 0 142800 -235.19721 -235.19721 0.0044348208 0.022574538 -0.0026996156 -0.00657046 -235.19721 0 142852 -235.19721 -235.19721 0.010347666 0.019384428 0.0069368416 0.0047217282 -235.19721 0 Loop time of 0.38938 on 1 procs for 637 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195036919 -235.197213951 -235.197213951 Force two-norm initial, final = 1.04969 4.89979e-05 Force max component initial, final = 0.813967 4.16808e-05 Final line search alpha, max atom move = 1 4.16808e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20087 | 0.20087 | 0.20087 | 0.0 | 51.59 Neigh | 0.084916 | 0.084916 | 0.084916 | 0.0 | 21.81 Comm | 0.013284 | 0.013284 | 0.013284 | 0.0 | 3.41 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.15 Other | | 0.08961 | | | 23.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 180 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 : 142852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142852 -235.19867 -235.19867 249.50692 196.44425 209.00675 343.06976 -235.19867 0 142900 -235.20027 -235.20027 2.0645314 7.4019646 4.0365572 -5.2449277 -235.20027 0 143000 -235.20036 -235.20036 1.939743 4.6657069 -3.1052829 4.2588049 -235.20036 0 143100 -235.20037 -235.20037 -0.70014044 -0.58044057 -1.1951495 -0.32483119 -235.20037 0 143200 -235.20037 -235.20037 0.077126726 0.012852713 -0.12448228 0.34300974 -235.20037 0 143300 -235.20037 -235.20037 -0.0017270218 0.022633904 -0.0022808775 -0.025534092 -235.20037 0 143400 -235.20037 -235.20037 -0.00010914302 -0.025947489 0.022222133 0.0033979274 -235.20037 0 143500 -235.20037 -235.20037 -0.002589526 -0.012430914 0.020491676 -0.01582934 -235.20037 0 143544 -235.20037 -235.20037 0.017307515 0.02281066 0.016190996 0.01292089 -235.20037 0 Loop time of 0.35272 on 1 procs for 692 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198673186 -235.200368568 -235.200368568 Force two-norm initial, final = 0.965515 6.77212e-05 Force max component initial, final = 0.737658 4.90619e-05 Final line search alpha, max atom move = 1 4.90619e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26297 | 0.26297 | 0.26297 | 0.0 | 74.56 Neigh | 0.037792 | 0.037792 | 0.037792 | 0.0 | 10.71 Comm | 0.013949 | 0.013949 | 0.013949 | 0.0 | 3.95 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.18 Other | | 0.03725 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 152 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 : 143544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143544 -235.20226 -235.20226 212.34212 171.3215 178.48189 287.22296 -235.20226 0 143600 -235.20334 -235.20334 -7.7264891 -8.8278361 -8.8377811 -5.51385 -235.20334 0 143700 -235.2034 -235.2034 0.023879522 0.42428261 -0.43157131 0.078927264 -235.2034 0 143800 -235.2034 -235.2034 0.048049982 0.021491976 0.021703588 0.10095438 -235.2034 0 143900 -235.2034 -235.2034 0.034581502 0.045589309 0.031448079 0.026707117 -235.2034 0 144000 -235.2034 -235.2034 0.037485296 0.047974476 0.032422827 0.032058587 -235.2034 0 144100 -235.2034 -235.2034 0.0012484785 0.00092368654 0.00472227 -0.0019005209 -235.2034 0 144200 -235.2034 -235.2034 0.00092876571 0.0010428132 0.00066502 0.0010784639 -235.2034 0 144236 -235.2034 -235.2034 0.0027436321 0.0020889196 0.0030293782 0.0031125984 -235.2034 0 Loop time of 0.405097 on 1 procs for 692 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202260054 -235.203397325 -235.203397325 Force two-norm initial, final = 0.818578 1.05803e-05 Force max component initial, final = 0.617779 6.69571e-06 Final line search alpha, max atom move = 1 6.69571e-06 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25817 | 0.25817 | 0.25817 | 0.0 | 63.73 Neigh | 0.037349 | 0.037349 | 0.037349 | 0.0 | 9.22 Comm | 0.044746 | 0.044746 | 0.044746 | 0.0 | 11.05 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.16 Other | | 0.0641 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 148 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 : 144236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144236 -235.20517 -235.20517 158.48682 131.32375 132.21461 211.9221 -235.20517 0 144300 -235.20573 -235.20573 0.45913453 1.3526622 1.3550886 -1.3303473 -235.20573 0 144400 -235.20578 -235.20578 -3.3088396 -9.2903325 -2.5308119 1.8946255 -235.20578 0 144500 -235.20578 -235.20578 0.0056132594 -0.0036413766 0.036485617 -0.016004462 -235.20578 0 144600 -235.20578 -235.20578 -0.005169715 -0.046658504 -0.020605907 0.051755266 -235.20578 0 144700 -235.20578 -235.20578 -0.0001545488 -0.00027247071 -0.00048139318 0.00029021749 -235.20578 0 144800 -235.20578 -235.20578 -0.00021591642 -0.00054360325 -0.00046086169 0.00035671567 -235.20578 0 144900 -235.20578 -235.20578 -2.8617436e-05 -1.423698e-05 -3.7744985e-05 -3.3870342e-05 -235.20578 0 144941 -235.20578 -235.20578 -7.3786916e-07 -1.1614118e-06 -7.551292e-07 -2.9706649e-07 -235.20578 0 Loop time of 0.277888 on 1 procs for 705 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 = -235.205172342 -235.205781285 -235.205781285 Force two-norm initial, final = 0.609505 6.59405e-09 Force max component initial, final = 0.455943 2.49912e-09 Final line search alpha, max atom move = 1 2.49912e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19126 | 0.19126 | 0.19126 | 0.0 | 68.83 Neigh | 0.036407 | 0.036407 | 0.036407 | 0.0 | 13.10 Comm | 0.013427 | 0.013427 | 0.013427 | 0.0 | 4.83 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.04 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.22 Other | | 0.03607 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 170 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 : 144941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144941 -235.20692 -235.20692 82.728912 68.75376 69.904953 109.52802 -235.20692 0 145000 -235.20703 -235.20703 -6.7733463 -8.6497599 -8.6445407 -3.0257381 -235.20703 0 145100 -235.20707 -235.20707 -0.5888732 0.15339841 -0.29172864 -1.6282894 -235.20707 0 145200 -235.20707 -235.20707 0.26606548 0.21851907 0.40417857 0.17549881 -235.20707 0 145300 -235.20707 -235.20707 1.7683533e-05 0.0021789712 -0.00049863187 -0.0016272887 -235.20707 0 145400 -235.20707 -235.20707 -0.00035655636 -0.0001141243 -0.00074030482 -0.00021523996 -235.20707 0 145500 -235.20707 -235.20707 2.8284484e-07 1.5990271e-05 1.011278e-05 -2.5254516e-05 -235.20707 0 145581 -235.20707 -235.20707 6.7867e-10 7.1631144e-07 -1.0893472e-07 -6.0534071e-07 -235.20707 0 Loop time of 0.271184 on 1 procs for 640 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206917567 -235.207073436 -235.207073436 Force two-norm initial, final = 0.317489 2.05888e-09 Force max component initial, final = 0.235694 1.54156e-09 Final line search alpha, max atom move = 1 1.54156e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17752 | 0.17752 | 0.17752 | 0.0 | 65.46 Neigh | 0.044696 | 0.044696 | 0.044696 | 0.0 | 16.48 Comm | 0.014597 | 0.014597 | 0.014597 | 0.0 | 5.38 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.04 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.21 Other | | 0.03369 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 206 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 : 145581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145581 -235.20704 -235.20704 -1.7591492 -1.4501 -1.5315106 -2.2958369 -235.20704 0 145600 -235.20704 -235.20704 -0.051962894 -0.058716009 -0.062643653 -0.034529021 -235.20704 0 145700 -235.20704 -235.20704 -0.0020614669 0.009412343 -0.0095492495 -0.0060474941 -235.20704 0 145800 -235.20704 -235.20704 -0.00075773502 0.0025344829 -0.0018389504 -0.0029687375 -235.20704 0 145900 -235.20704 -235.20704 -9.9629536e-06 3.0063503e-05 -9.7704979e-06 -5.0181867e-05 -235.20704 0 146000 -235.20704 -235.20704 5.4006857e-06 9.6073562e-06 8.0453246e-06 -1.4506237e-06 -235.20704 0 146100 -235.20704 -235.20704 -9.1561078e-08 -4.7432409e-06 -1.8848765e-06 6.3534342e-06 -235.20704 0 146200 -235.20704 -235.20704 -2.6735105e-06 -2.4102357e-06 1.0718376e-07 -5.7174796e-06 -235.20704 0 146244 -235.20704 -235.20704 1.5794535e-07 5.4793056e-07 1.1402883e-06 -1.2143828e-06 -235.20704 0 Loop time of 0.214993 on 1 procs for 663 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207043274 -235.207043338 -235.207043338 Force two-norm initial, final = 0.00673071 3.85214e-09 Force max component initial, final = 0.00494096 2.61352e-09 Final line search alpha, max atom move = 1 2.61352e-09 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17532 | 0.17532 | 0.17532 | 0.0 | 81.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008714 | 0.008714 | 0.008714 | 0.0 | 4.05 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.05 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.26 Other | | 0.0303 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 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 : 146244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146244 -235.20554 -235.20554 -88.330808 -74.06067 -75.071489 -115.86027 -235.20554 0 146300 -235.20566 -235.20566 -6.3974218 -8.8770902 -8.8849583 -1.4302169 -235.20566 0 146400 -235.2057 -235.2057 -0.77015136 -0.74657348 -0.75781535 -0.80606525 -235.2057 0 146500 -235.2057 -235.2057 -0.001413149 -0.041913484 -0.12316858 0.16084262 -235.2057 0 146600 -235.2057 -235.2057 -4.3199788e-06 0.00232067 -0.0014987577 -0.00083487221 -235.2057 0 146700 -235.2057 -235.2057 2.0295512e-05 0.00024546079 -7.7689555e-05 -0.0001068847 -235.2057 0 146734 -235.2057 -235.2057 0.00010657248 5.8470029e-05 0.00023874861 2.2498816e-05 -235.2057 0 Loop time of 0.409207 on 1 procs for 490 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205535158 -235.205704872 -235.205704872 Force two-norm initial, final = 0.33834 5.34084e-07 Force max component initial, final = 0.249347 5.13781e-07 Final line search alpha, max atom move = 1 5.13781e-07 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26962 | 0.26962 | 0.26962 | 0.0 | 65.89 Neigh | 0.088075 | 0.088075 | 0.088075 | 0.0 | 21.52 Comm | 0.01066 | 0.01066 | 0.01066 | 0.0 | 2.61 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.10 Other | | 0.04036 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 184 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146734 -235.20265 -235.20265 -169.31498 -142.30634 -143.63531 -222.0033 -235.20265 0 146800 -235.20325 -235.20325 1.7036002 1.6806612 1.6809749 1.7491646 -235.20325 0 146900 -235.20328 -235.20328 0.06985346 -0.11218918 0.24510724 0.076642317 -235.20328 0 147000 -235.20328 -235.20328 -0.091687282 -0.021553846 -0.19911913 -0.054388867 -235.20328 0 147100 -235.20328 -235.20328 -0.059330272 -0.019988475 -0.066966529 -0.091035812 -235.20328 0 147200 -235.20328 -235.20328 -0.093919121 -0.030462652 -0.057246997 -0.19404771 -235.20328 0 147300 -235.20328 -235.20328 -0.0044010408 0.0028092844 -0.011949498 -0.0040629092 -235.20328 0 147400 -235.20328 -235.20328 -0.02873718 -0.040576011 -0.038167976 -0.0074675534 -235.20328 0 147500 -235.20328 -235.20328 -0.00080793179 0.00072790813 -0.0014077354 -0.0017439681 -235.20328 0 147600 -235.20328 -235.20328 1.626656e-07 1.3312746e-07 1.3082169e-07 2.2404765e-07 -235.20328 0 147671 -235.20328 -235.20328 6.1635614e-11 9.8434519e-10 7.0095691e-09 -7.8090075e-09 -235.20328 0 Loop time of 0.639717 on 1 procs for 937 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202648723 -235.203281369 -235.203281369 Force two-norm initial, final = 0.648441 2.47505e-11 Force max component initial, final = 0.477728 1.68022e-11 Final line search alpha, max atom move = 1 1.68022e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47361 | 0.47361 | 0.47361 | 0.0 | 74.03 Neigh | 0.054406 | 0.054406 | 0.054406 | 0.0 | 8.50 Comm | 0.048322 | 0.048322 | 0.048322 | 0.0 | 7.55 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.12 Other | | 0.06249 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 140 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 : 147671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147671 -235.19909 -235.19909 -224.95054 -184.82297 -193.7485 -296.28015 -235.19909 0 147700 -235.20007 -235.20007 64.550017 68.15044 67.980804 57.518809 -235.20007 0 147800 -235.20023 -235.20023 7.4661549 5.4612528 9.2267329 7.7104792 -235.20023 0 147900 -235.20024 -235.20024 -0.01717341 -0.0093717055 0.085611953 -0.12776048 -235.20024 0 148000 -235.20024 -235.20024 -0.016120254 -0.031418271 -0.0074154302 -0.0095270609 -235.20024 0 148100 -235.20024 -235.20024 0.016102725 0.015728436 0.013734985 0.018844754 -235.20024 0 148140 -235.20024 -235.20024 -0.017640602 -0.020636789 -0.027451869 -0.0048331474 -235.20024 0 Loop time of 0.176259 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199092883 -235.200239998 -235.200239998 Force two-norm initial, final = 0.862127 7.46699e-05 Force max component initial, final = 0.63743 5.90504e-05 Final line search alpha, max atom move = 1 5.90504e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11434 | 0.11434 | 0.11434 | 0.0 | 64.87 Neigh | 0.0304 | 0.0304 | 0.0304 | 0.0 | 17.25 Comm | 0.0090022 | 0.0090022 | 0.0090022 | 0.0 | 5.11 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.04 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.23 Other | | 0.02205 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 138 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148140 -235.19542 -235.19542 -261.1837 -209.89121 -226.16339 -347.4965 -235.19542 0 148200 -235.19684 -235.19684 -10.936821 -14.39193 -14.628219 -3.7903135 -235.19684 0 148300 -235.1969 -235.1969 -2.3670695 0.51376495 0.6721612 -8.2871346 -235.1969 0 148400 -235.197 -235.197 -31.412687 -19.144357 -19.586402 -55.507302 -235.197 0 148500 -235.19707 -235.19707 -1.1697182 -1.6483728 -0.99275445 -0.86802732 -235.19707 0 148600 -235.19709 -235.19709 0.090029783 0.00045967112 -0.020816516 0.29044619 -235.19709 0 148700 -235.19709 -235.19709 0.023320728 -0.010654596 0.050602348 0.030014431 -235.19709 0 148800 -235.19709 -235.19709 0.0089719103 0.026830393 0.0060010382 -0.0059157007 -235.19709 0 148900 -235.19709 -235.19709 -0.0083685543 -0.0090244062 -0.0082498507 -0.0078314062 -235.19709 0 149000 -235.19709 -235.19709 -6.353778e-05 -5.1646081e-05 -6.3293762e-05 -7.5673497e-05 -235.19709 0 149100 -235.19709 -235.19709 -8.6688879e-07 -1.58683e-06 -5.9061634e-06 4.8923271e-06 -235.19709 0 149152 -235.19709 -235.19709 -1.3553069e-07 -2.2500234e-07 -3.063301e-08 -1.5095672e-07 -235.19709 0 Loop time of 1.01643 on 1 procs for 1012 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195422951 -235.197089682 -235.197089682 Force two-norm initial, final = 1.00301 5.87838e-10 Force max component initial, final = 0.747411 4.83794e-10 Final line search alpha, max atom move = 1 4.83794e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60365 | 0.60365 | 0.60365 | 0.0 | 59.39 Neigh | 0.26823 | 0.26823 | 0.26823 | 0.0 | 26.39 Comm | 0.041584 | 0.041584 | 0.041584 | 0.0 | 4.09 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.09 Other | | 0.1018 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 636 Dangerous builds = 589 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149152 -235.19226 -235.19226 -273.23025 -211.02058 -238.44675 -370.22343 -235.19226 0 149200 -235.19417 -235.19417 -38.943858 -34.655631 -35.079382 -47.096561 -235.19417 0 149300 -235.19432 -235.19432 0.92344255 0.73392552 1.6371816 0.39922052 -235.19432 0 149400 -235.19433 -235.19433 0.022409033 0.02880193 -0.0094593242 0.047884493 -235.19433 0 149500 -235.19433 -235.19433 -0.030675916 -0.066683717 0.018686458 -0.044030489 -235.19433 0 149522 -235.19433 -235.19433 -0.0034973005 -0.0012371184 -0.0024880649 -0.0067667181 -235.19433 0 Loop time of 0.276048 on 1 procs for 370 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192262025 -235.194327393 -235.194327393 Force two-norm initial, final = 1.05372 1.95454e-05 Force max component initial, final = 0.796031 1.4548e-05 Final line search alpha, max atom move = 1 1.4548e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15028 | 0.15028 | 0.15028 | 0.0 | 54.44 Neigh | 0.09815 | 0.09815 | 0.09815 | 0.0 | 35.56 Comm | 0.0087259 | 0.0087259 | 0.0087259 | 0.0 | 3.16 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.12 Other | | 0.01851 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 176 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 : 149522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149522 -235.19034 -235.19034 -265.98867 -191.99582 -232.36399 -373.6062 -235.19034 0 149600 -235.19178 -235.19178 -29.854663 -27.074309 -27.061677 -35.428003 -235.19178 0 149700 -235.19232 -235.19232 -7.0119129 -15.92699 -16.948317 11.839568 -235.19232 0 149800 -235.19252 -235.19252 9.1666575 12.165174 12.617683 2.7171158 -235.19252 0 149900 -235.19276 -235.19276 -5.2355287 -4.3582078 -4.3370404 -7.0113378 -235.19276 0 150000 -235.19289 -235.19289 -1.7556088 -0.83867837 -0.76351778 -3.6646302 -235.19289 0 150100 -235.19294 -235.19294 -0.41239049 -1.3372723 -0.37301285 0.47311363 -235.19294 0 150200 -235.19294 -235.19294 -0.19577052 -0.35232335 -0.11988422 -0.11510399 -235.19294 0 150300 -235.19294 -235.19294 0.23641886 0.29735265 0.19646691 0.21543702 -235.19294 0 150400 -235.19294 -235.19294 0.13659134 0.089449458 0.16628015 0.15404441 -235.19294 0 150500 -235.19294 -235.19294 0.014265851 0.036770341 -0.014906332 0.020933544 -235.19294 0 150600 -235.19294 -235.19294 -0.00037029858 0.0015164671 0.0017777099 -0.0044050728 -235.19294 0 150700 -235.19294 -235.19294 -0.001333245 -0.0016226144 -0.0018288008 -0.00054831972 -235.19294 0 150800 -235.19294 -235.19294 -7.1205412e-06 -8.9442465e-06 -1.5902855e-05 3.4854784e-06 -235.19294 0 150832 -235.19294 -235.19294 -5.464426e-05 -5.5307524e-05 -3.4118367e-05 -7.4506889e-05 -235.19294 0 Loop time of 0.957527 on 1 procs for 1310 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190343482 -235.192944076 -235.192944076 Force two-norm initial, final = 1.03588 2.19868e-07 Force max component initial, final = 0.803018 1.60141e-07 Final line search alpha, max atom move = 1 1.60141e-07 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57818 | 0.57818 | 0.57818 | 0.0 | 60.38 Neigh | 0.19871 | 0.19871 | 0.19871 | 0.0 | 20.75 Comm | 0.064237 | 0.064237 | 0.064237 | 0.0 | 6.71 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.12 Other | | 0.1151 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 871 Dangerous builds = 801 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150832 -235.19595 -235.19595 -296.67679 -195.40112 -231.23034 -463.3989 -235.19595 0 150900 -235.19931 -235.19931 35.321295 48.528108 51.250136 6.1856403 -235.19931 0 151000 -235.20091 -235.20091 -31.262058 -28.596952 -28.656108 -36.533113 -235.20091 0 151100 -235.20151 -235.20151 -8.13677 -18.184971 -19.438082 13.212743 -235.20151 0 151200 -235.20211 -235.20211 2.4282133 4.0372089 4.2173971 -0.96996606 -235.20211 0 151300 -235.20218 -235.20218 -6.8534577 -6.1027248 -6.1179601 -8.3396881 -235.20218 0 151400 -235.20222 -235.20222 -2.3127137 -5.077143 -5.3945933 3.5335951 -235.20222 0 151500 -235.20225 -235.20225 3.4634118 4.6624935 4.8313913 0.89635048 -235.20225 0 151600 -235.20251 -235.20251 -15.387203 -16.268733 -16.848671 -13.044204 -235.20251 0 151700 -235.20258 -235.20258 2.056252 1.3426507 1.1005372 3.7255682 -235.20258 0 151800 -235.20258 -235.20258 0.04187466 0.30925626 0.097957481 -0.28158976 -235.20258 0 151900 -235.20258 -235.20258 -0.01345807 -0.01100081 -0.01446006 -0.014913339 -235.20258 0 152000 -235.20258 -235.20258 0.0036021131 0.0034614927 -0.010314528 0.017659374 -235.20258 0 152007 -235.20258 -235.20258 -0.0022601403 0.0014203664 -0.00095637545 -0.007244412 -235.20258 0 Loop time of 0.87447 on 1 procs for 1175 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195953261 -235.202582705 -235.202582705 Force two-norm initial, final = 1.19755 2.42101e-05 Force max component initial, final = 0.995632 1.55678e-05 Final line search alpha, max atom move = 1 1.55678e-05 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48173 | 0.48173 | 0.48173 | 0.0 | 55.09 Neigh | 0.27187 | 0.27187 | 0.27187 | 0.0 | 31.09 Comm | 0.057163 | 0.057163 | 0.057163 | 0.0 | 6.54 Output | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.09 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.12 Other | | 0.06193 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 1278 Dangerous builds = 1140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152007 -235.22275 -235.22275 -269.21101 -143.18313 -202.44855 -462.00135 -235.22275 0 152100 -235.2306 -235.2306 -16.603387 -14.750158 -13.40568 -21.654322 -235.2306 0 152200 -235.23071 -235.23071 -3.3880466 -2.2220331 -1.9538043 -5.9883025 -235.23071 0 152300 -235.23076 -235.23076 0.053825714 -0.59783938 0.27516399 0.48415254 -235.23076 0 152400 -235.23076 -235.23076 0.25400439 0.41471441 0.36709044 -0.019791664 -235.23076 0 152500 -235.23076 -235.23076 -0.0078404077 -0.006790272 -0.0085166658 -0.0082142852 -235.23076 0 152600 -235.23076 -235.23076 6.2489164e-06 -0.0020244766 -0.0013751264 0.0034183498 -235.23076 0 152700 -235.23076 -235.23076 0.00019623621 0.00018806937 0.0002390123 0.00016162695 -235.23076 0 152800 -235.23076 -235.23076 2.4565202e-06 2.3660946e-06 2.5151299e-06 2.4883362e-06 -235.23076 0 152900 -235.23076 -235.23076 3.633437e-09 -3.0780602e-10 -1.5493495e-08 2.6701612e-08 -235.23076 0 152963 -235.23076 -235.23076 -5.0308917e-09 -5.5007919e-09 -7.212256e-09 -2.3796271e-09 -235.23076 0 Loop time of 0.423938 on 1 procs for 956 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.222754974 -235.230764915 -235.230764915 Force two-norm initial, final = 1.13636 2.58204e-11 Force max component initial, final = 0.992112 1.54786e-11 Final line search alpha, max atom move = 1 1.54786e-11 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27999 | 0.27999 | 0.27999 | 0.0 | 66.04 Neigh | 0.053241 | 0.053241 | 0.053241 | 0.0 | 12.56 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 4.36 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.04 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.19 Other | | 0.07125 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 266 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152963 -235.26972 -235.26972 -257.14996 -114.69744 -183.20356 -473.54887 -235.26972 0 153000 -235.27762 -235.27762 -7.8560067 -15.806101 -9.4874511 1.7255319 -235.27762 0 153100 -235.27817 -235.27817 -5.432863 -5.8584701 -5.6078795 -4.8322395 -235.27817 0 153200 -235.27826 -235.27826 1.4891562 -0.063747923 1.3284344 3.2027821 -235.27826 0 153300 -235.27827 -235.27827 0.072328616 0.028463815 0.095572329 0.092949706 -235.27827 0 153400 -235.27827 -235.27827 -0.0086472152 -0.0091392941 -0.009593524 -0.0072088276 -235.27827 0 153404 -235.27827 -235.27827 -0.006637342 -0.007381158 -0.0036305618 -0.0089003061 -235.27827 0 Loop time of 0.317869 on 1 procs for 441 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.269723048 -235.278268056 -235.278268056 Force two-norm initial, final = 1.13103 2.83519e-05 Force max component initial, final = 1.01633 1.91068e-05 Final line search alpha, max atom move = 1 1.91068e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21264 | 0.21264 | 0.21264 | 0.0 | 66.89 Neigh | 0.04513 | 0.04513 | 0.04513 | 0.0 | 14.20 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 5.58 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.12 Other | | 0.0419 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 212 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153404 -235.32697 -235.32697 -189.49377 -67.145661 -125.18699 -376.14866 -235.32697 0 153500 -235.33145 -235.33145 -3.5163706 -5.8363905 -9.3048348 4.5921135 -235.33145 0 153600 -235.33171 -235.33171 1.4025102 -0.43181244 -0.75256832 5.3919114 -235.33171 0 153700 -235.33174 -235.33174 0.20520275 0.34639331 0.28408725 -0.014872322 -235.33174 0 153800 -235.33174 -235.33174 -0.0074241624 0.14886488 0.028100179 -0.19923754 -235.33174 0 153900 -235.33174 -235.33174 -0.21943082 -0.121313 -0.29496021 -0.24201925 -235.33174 0 154000 -235.33174 -235.33174 -0.058455247 -0.077977493 -0.038016411 -0.059371836 -235.33174 0 154100 -235.33174 -235.33174 -0.01797471 -0.04926773 0.019448613 -0.024105013 -235.33174 0 154200 -235.33174 -235.33174 -0.0007750419 -0.0090108891 -0.00013878549 0.0068245489 -235.33174 0 154300 -235.33174 -235.33174 -4.050551e-06 7.1305441e-05 -0.00013863496 5.5177862e-05 -235.33174 0 154400 -235.33174 -235.33174 -7.0325566e-07 3.2259227e-05 -4.7165047e-06 -2.9652489e-05 -235.33174 0 154500 -235.33174 -235.33174 3.9047461e-07 2.2118132e-07 -2.2914721e-07 1.1793897e-06 -235.33174 0 154600 -235.33174 -235.33174 2.8146957e-07 2.7941258e-07 3.1260765e-07 2.5238846e-07 -235.33174 0 154700 -235.33174 -235.33174 1.5054506e-08 3.3030391e-08 6.628976e-08 -5.4156632e-08 -235.33174 0 154745 -235.33174 -235.33174 -1.9131473e-08 -2.2788293e-08 -2.6227735e-08 -8.3783907e-09 -235.33174 0 Loop time of 0.813512 on 1 procs for 1341 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.326968124 -235.331736418 -235.331736418 Force two-norm initial, final = 0.874124 7.85903e-11 Force max component initial, final = 0.806852 5.62448e-11 Final line search alpha, max atom move = 1 5.62448e-11 Iterations, force evaluations = 1341 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55835 | 0.55835 | 0.55835 | 0.0 | 68.63 Neigh | 0.1173 | 0.1173 | 0.1173 | 0.0 | 14.42 Comm | 0.024775 | 0.024775 | 0.024775 | 0.0 | 3.05 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.03 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.13 Other | | 0.1118 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 286 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154745 -235.37647 -235.37647 -145.54226 -60.575021 -77.256008 -298.79575 -235.37647 0 154800 -235.37853 -235.37853 24.203152 31.263934 39.54807 1.7974531 -235.37853 0 154900 -235.37929 -235.37929 -5.1608735 0.97574475 7.579975 -24.03834 -235.37929 0 155000 -235.3795 -235.3795 -1.7411713 -3.7740853 -3.6099995 2.160571 -235.3795 0 155100 -235.37951 -235.37951 0.1788569 0.30555587 0.027504462 0.20351035 -235.37951 0 155200 -235.37951 -235.37951 0.04045653 -0.21749515 0.079932028 0.25893271 -235.37951 0 155300 -235.37951 -235.37951 -0.014609021 0.037988185 -0.018302356 -0.063512892 -235.37951 0 155400 -235.37951 -235.37951 -0.071041717 0.015743075 -0.065498407 -0.16336982 -235.37951 0 155500 -235.37951 -235.37951 -0.021479015 -0.025527772 -0.024176902 -0.014732371 -235.37951 0 155600 -235.37951 -235.37951 0.0089998623 0.010358153 0.0077017959 0.0089396382 -235.37951 0 155700 -235.37951 -235.37951 -0.002817105 -0.0037283099 -0.0027147388 -0.0020082664 -235.37951 0 155800 -235.37951 -235.37951 0.00067792441 -0.00049693682 0.0048121577 -0.0022814476 -235.37951 0 155900 -235.37951 -235.37951 -3.5035122e-05 5.9115722e-05 4.3886569e-05 -0.00020810766 -235.37951 0 156000 -235.37951 -235.37951 -2.8369656e-05 -7.5403621e-05 -6.2185588e-05 5.2480242e-05 -235.37951 0 156089 -235.37951 -235.37951 9.8309992e-06 1.0873271e-05 1.4369822e-05 4.2499053e-06 -235.37951 0 Loop time of 0.524216 on 1 procs for 1344 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 = -235.376469507 -235.379508674 -235.379508674 Force two-norm initial, final = 0.683933 4.88184e-08 Force max component initial, final = 0.640694 3.08018e-08 Final line search alpha, max atom move = 1 3.08018e-08 Iterations, force evaluations = 1344 2687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35402 | 0.35402 | 0.35402 | 0.0 | 67.53 Neigh | 0.07398 | 0.07398 | 0.07398 | 0.0 | 14.11 Comm | 0.026307 | 0.026307 | 0.026307 | 0.0 | 5.02 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.04 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.20 Other | | 0.06861 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 345 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156089 -235.41534 -235.41534 -121.71304 -86.857486 -29.163828 -249.11781 -235.41534 0 156100 -235.41602 -235.41602 -53.011279 -51.577321 -52.4422 -55.014317 -235.41602 0 156200 -235.41751 -235.41751 -7.4547503 -17.013077 -25.908477 20.557303 -235.41751 0 156300 -235.41772 -235.41772 6.4418081 8.4361805 10.510318 0.37892549 -235.41772 0 156400 -235.41779 -235.41779 -8.0602555 -7.5238766 -7.1905887 -9.4663011 -235.41779 0 156500 -235.41796 -235.41796 -0.10677984 0.76957261 -0.6081493 -0.48176283 -235.41796 0 156600 -235.41797 -235.41797 0.0032768875 -0.035756246 -0.020695072 0.066281981 -235.41797 0 156700 -235.41797 -235.41797 0.027215287 0.04441563 -0.014814337 0.052044567 -235.41797 0 156800 -235.41797 -235.41797 -0.00048252953 -0.0010508475 -0.0008099974 0.00041325633 -235.41797 0 156900 -235.41797 -235.41797 -5.8876697e-06 -1.0855395e-05 -2.1938489e-07 -6.5882296e-06 -235.41797 0 157000 -235.41797 -235.41797 -1.0329323e-08 -1.9453051e-08 -6.1090708e-09 -5.425848e-09 -235.41797 0 157038 -235.41797 -235.41797 -1.3202492e-09 -1.1480659e-08 5.8453647e-09 1.6745465e-09 -235.41797 0 Loop time of 0.483903 on 1 procs for 949 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 = -235.41533865 -235.417967399 -235.417967399 Force two-norm initial, final = 0.578627 2.81628e-11 Force max component initial, final = 0.534024 2.46049e-11 Final line search alpha, max atom move = 1 2.46049e-11 Iterations, force evaluations = 949 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25839 | 0.25839 | 0.25839 | 0.0 | 53.40 Neigh | 0.1459 | 0.1459 | 0.1459 | 0.0 | 30.15 Comm | 0.027355 | 0.027355 | 0.027355 | 0.0 | 5.65 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.04 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.18 Other | | 0.05122 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 629 Dangerous builds = 561 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157038 -235.44444 -235.44444 -80.196248 -61.130561 11.554834 -191.01302 -235.44444 0 157100 -235.44642 -235.44642 -4.4022447 -1.0783105 1.1691452 -13.297569 -235.44642 0 157200 -235.44649 -235.44649 7.7081237 5.7521842 4.4566839 12.915503 -235.44649 0 157300 -235.44663 -235.44663 -0.54183668 -0.79644586 -1.1803476 0.35128341 -235.44663 0 157400 -235.44664 -235.44664 -0.076371977 -0.50097184 0.3993419 -0.12748599 -235.44664 0 157500 -235.44664 -235.44664 0.097212279 0.026002972 0.15833882 0.10729504 -235.44664 0 157600 -235.44664 -235.44664 0.023684129 0.036928998 -0.016582085 0.050705474 -235.44664 0 157700 -235.44664 -235.44664 0.044017256 0.042368686 0.03820587 0.051477213 -235.44664 0 157800 -235.44664 -235.44664 0.0052888323 -0.015010572 0.025571867 0.0053052014 -235.44664 0 157900 -235.44664 -235.44664 0.00071754896 -0.00071211059 -0.0036315557 0.0064963132 -235.44664 0 158000 -235.44664 -235.44664 1.3962266e-05 -7.0086637e-06 1.5523552e-05 3.337191e-05 -235.44664 0 158100 -235.44664 -235.44664 3.2653568e-08 6.5248408e-06 1.0442684e-05 -1.6869564e-05 -235.44664 0 158111 -235.44664 -235.44664 5.6308198e-08 1.3459722e-07 -2.2288351e-08 5.6615725e-08 -235.44664 0 Loop time of 0.793961 on 1 procs for 1073 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.444439355 -235.446641958 -235.446641958 Force two-norm initial, final = 0.440471 4.87083e-09 Force max component initial, final = 0.409374 1.63077e-09 Final line search alpha, max atom move = 0.5 8.15385e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47324 | 0.47324 | 0.47324 | 0.0 | 59.61 Neigh | 0.20927 | 0.20927 | 0.20927 | 0.0 | 26.36 Comm | 0.039723 | 0.039723 | 0.039723 | 0.0 | 5.00 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.12 Other | | 0.0706 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 424 Dangerous builds = 395 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158111 -235.46374 -235.46374 -44.015643 -37.86631 35.12721 -129.30783 -235.46374 0 158200 -235.46519 -235.46519 -0.30471026 0.13645042 -0.47383984 -0.57674136 -235.46519 0 158300 -235.4652 -235.4652 0.29343764 0.31228257 0.17067073 0.39735962 -235.4652 0 158400 -235.4652 -235.4652 -0.056407858 0.023185627 -0.066969749 -0.12543945 -235.4652 0 158500 -235.4652 -235.4652 -0.011406674 0.028533282 0.0037322997 -0.066485604 -235.4652 0 158600 -235.4652 -235.4652 -0.0028799988 -0.0021796737 -0.0033307633 -0.0031295594 -235.4652 0 158700 -235.4652 -235.4652 -0.00034248582 -0.00013966116 -0.00056305869 -0.00032473759 -235.4652 0 158800 -235.4652 -235.4652 -2.7288569e-07 -8.1230939e-07 -7.0421948e-07 6.978718e-07 -235.4652 0 158827 -235.4652 -235.4652 -2.3455959e-08 -2.9230251e-08 -2.0978826e-08 -2.01588e-08 -235.4652 0 Loop time of 0.285268 on 1 procs for 716 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.463743059 -235.465195598 -235.465195598 Force two-norm initial, final = 0.307094 7.39644e-10 Force max component initial, final = 0.277094 1.81982e-10 Final line search alpha, max atom move = 0.5 9.0991e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21684 | 0.21684 | 0.21684 | 0.0 | 76.01 Neigh | 0.019751 | 0.019751 | 0.019751 | 0.0 | 6.92 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 4.21 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.22 Other | | 0.03595 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158827 -235.47224 -235.47224 -1.531414 -18.142223 49.332242 -35.784261 -235.47224 0 158900 -235.47247 -235.47247 -1.661665 0.30528284 -1.63918 -3.6510977 -235.47247 0 159000 -235.47247 -235.47247 0.03787484 0.031622408 0.03106495 0.050937161 -235.47247 0 159100 -235.47247 -235.47247 0.0072585388 0.009594526 0.0064218185 0.0057592718 -235.47247 0 159200 -235.47247 -235.47247 0.0012515496 0.0028471023 0.0027475403 -0.0018399938 -235.47247 0 159266 -235.47247 -235.47247 -0.0006388966 -0.0029793376 -0.0013634983 0.0024261461 -235.47247 0 Loop time of 0.288363 on 1 procs for 439 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472239378 -235.472468991 -235.472468991 Force two-norm initial, final = 0.139099 8.87731e-06 Force max component initial, final = 0.105707 6.3851e-06 Final line search alpha, max atom move = 1 6.3851e-06 Iterations, force evaluations = 439 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22806 | 0.22806 | 0.22806 | 0.0 | 79.09 Neigh | 0.015878 | 0.015878 | 0.015878 | 0.0 | 5.51 Comm | 0.0064723 | 0.0064723 | 0.0064723 | 0.0 | 2.24 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.13 Other | | 0.03751 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 159266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159266 -235.4702 -235.4702 40.683217 3.1706374 51.474713 67.4043 -235.4702 0 159300 -235.47046 -235.47046 1.9105128 1.1292308 5.5957088 -0.9934012 -235.47046 0 159400 -235.47048 -235.47048 0.34227289 0.16419711 0.35450043 0.50812114 -235.47048 0 159500 -235.47048 -235.47048 0.13106209 0.18246614 0.064423804 0.14629633 -235.47048 0 159600 -235.47048 -235.47048 0.09700731 -0.05705688 0.21028084 0.13779797 -235.47048 0 159700 -235.47048 -235.47048 -0.029710961 -0.021536743 -0.091691505 0.024095365 -235.47048 0 159800 -235.47048 -235.47048 -0.015724072 -0.01571536 0.00023991738 -0.031696773 -235.47048 0 159900 -235.47048 -235.47048 -0.0054811094 -0.0035311836 -0.007487576 -0.0054245685 -235.47048 0 159978 -235.47048 -235.47048 -1.2453807e-06 -0.00016980488 0.00017571174 -9.6430091e-06 -235.47048 0 Loop time of 0.284482 on 1 procs for 712 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.470198975 -235.470477875 -235.470477875 Force two-norm initial, final = 0.184021 1.7672e-06 Force max component initial, final = 0.144433 3.89463e-07 Final line search alpha, max atom move = 0.5 1.94732e-07 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2214 | 0.2214 | 0.2214 | 0.0 | 77.82 Neigh | 0.010643 | 0.010643 | 0.010643 | 0.0 | 3.74 Comm | 0.011188 | 0.011188 | 0.011188 | 0.0 | 3.93 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.04 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.21 Other | | 0.04054 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 159978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159978 -235.46309 -235.46309 18.724046 -5.6961453 -2.0326037 63.900888 -235.46309 0 160000 -235.46348 -235.46348 -6.9870197 -8.2254179 -6.5437471 -6.1918941 -235.46348 0 160100 -235.4635 -235.4635 0.19782381 0.23910175 0.25517666 0.099193011 -235.4635 0 160200 -235.4635 -235.4635 -0.039662972 -0.046351724 -0.028064965 -0.044572226 -235.4635 0 160266 -235.4635 -235.4635 -0.0035957275 -0.0044525375 -0.0027808869 -0.003553758 -235.4635 0 Loop time of 0.101254 on 1 procs for 288 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 = -235.463086571 -235.463501315 -235.463501315 Force two-norm initial, final = 0.143177 1.43161e-05 Force max component initial, final = 0.136938 9.54295e-06 Final line search alpha, max atom move = 1 9.54295e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069715 | 0.069715 | 0.069715 | 0.0 | 68.85 Neigh | 0.013567 | 0.013567 | 0.013567 | 0.0 | 13.40 Comm | 0.0049195 | 0.0049195 | 0.0049195 | 0.0 | 4.86 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.05 Modify | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.20 Other | | 0.0128 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 70 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 : 160266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160266 -235.45566 -235.45566 68.800927 14.96231 54.082506 137.35796 -235.45566 0 160300 -235.45672 -235.45672 -4.2962793 -5.3702745 -5.0526439 -2.4659195 -235.45672 0 160400 -235.45679 -235.45679 1.0371578 0.85765669 0.90844583 1.345371 -235.45679 0 160500 -235.45679 -235.45679 0.14787838 0.080948477 0.16632378 0.19636289 -235.45679 0 160600 -235.45679 -235.45679 -0.019601131 0.13380154 -0.10834872 -0.084256213 -235.45679 0 160700 -235.45679 -235.45679 -0.005897688 -0.015786904 -0.0038318833 0.0019257235 -235.45679 0 160800 -235.45679 -235.45679 -0.0012476308 -0.0026713899 -0.00094079083 -0.00013071167 -235.45679 0 160900 -235.45679 -235.45679 -0.00044244711 -0.00062106511 -0.0006614223 -4.4853922e-05 -235.45679 0 160919 -235.45679 -235.45679 0.00094978998 -0.0026628436 0.0015355424 0.0039766711 -235.45679 0 Loop time of 0.249043 on 1 procs for 653 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.45565902 -235.456786421 -235.456786421 Force two-norm initial, final = 0.324793 1.0981e-05 Force max component initial, final = 0.294362 8.52005e-06 Final line search alpha, max atom move = 1 8.52005e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17926 | 0.17926 | 0.17926 | 0.0 | 71.98 Neigh | 0.023104 | 0.023104 | 0.023104 | 0.0 | 9.28 Comm | 0.011471 | 0.011471 | 0.011471 | 0.0 | 4.61 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.05 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.23 Other | | 0.03449 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 98 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160919 -235.44489 -235.44489 17.394423 -39.325282 27.2158 64.292752 -235.44489 0 161000 -235.4452 -235.4452 -0.42338055 0.84341532 -1.8114376 -0.30211933 -235.4452 0 161100 -235.4452 -235.4452 0.0050243803 0.016972082 -0.010482438 0.0085834965 -235.4452 0 161200 -235.4452 -235.4452 0.024478938 -0.021010204 0.08866135 0.0057856672 -235.4452 0 161300 -235.4452 -235.4452 0.017278829 0.020261163 0.020442353 0.011132972 -235.4452 0 161400 -235.4452 -235.4452 0.0011157233 0.0016321962 0.0013046141 0.00041035969 -235.4452 0 161500 -235.4452 -235.4452 9.6144512e-05 0.00063206797 0.00040666016 -0.0007502946 -235.4452 0 161600 -235.4452 -235.4452 -0.00027557487 -6.9298411e-05 5.8589216e-05 -0.00081601542 -235.4452 0 161700 -235.4452 -235.4452 8.9443313e-05 0.000105342 0.00010950244 5.3485503e-05 -235.4452 0 161800 -235.4452 -235.4452 4.1119429e-09 3.1180164e-09 -1.076362e-08 1.9981432e-08 -235.4452 0 161802 -235.4452 -235.4452 1.8698926e-09 -2.1577905e-09 -3.8494436e-10 8.1524128e-09 -235.4452 0 Loop time of 0.552012 on 1 procs for 883 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444887672 -235.445204212 -235.445204212 Force two-norm initial, final = 0.175763 1.96598e-11 Force max component initial, final = 0.137798 1.74693e-11 Final line search alpha, max atom move = 1 1.74693e-11 Iterations, force evaluations = 883 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43361 | 0.43361 | 0.43361 | 0.0 | 78.55 Neigh | 0.024679 | 0.024679 | 0.024679 | 0.0 | 4.47 Comm | 0.015788 | 0.015788 | 0.015788 | 0.0 | 2.86 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.14 Other | | 0.07699 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 90 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 : 161802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161802 -235.42551 -235.42551 -31.114699 -95.700636 2.8232856 -0.46674618 -235.42551 0 161900 -235.4256 -235.4256 0.017457958 -0.003031077 -0.061816314 0.11722127 -235.4256 0 162000 -235.4256 -235.4256 0.020815026 0.039842305 0.017318687 0.0052840878 -235.4256 0 162100 -235.4256 -235.4256 -0.0017435025 -0.0050894477 0.0017951865 -0.0019362461 -235.4256 0 162200 -235.4256 -235.4256 -0.0014893601 0.0046694869 -0.0048875687 -0.0042499984 -235.4256 0 162300 -235.4256 -235.4256 3.2049452e-06 -0.00032530414 0.00017657571 0.00015834326 -235.4256 0 162400 -235.4256 -235.4256 3.1427645e-06 1.2708095e-05 -1.2119558e-06 -2.067846e-06 -235.4256 0 162406 -235.4256 -235.4256 -6.1120711e-08 7.9762712e-08 1.217161e-07 -3.8484094e-07 -235.4256 0 Loop time of 0.180375 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.425512461 -235.425599432 -235.425599432 Force two-norm initial, final = 0.20571 1.79504e-09 Force max component initial, final = 0.205117 8.24652e-10 Final line search alpha, max atom move = 1 8.24652e-10 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14278 | 0.14278 | 0.14278 | 0.0 | 79.16 Neigh | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 1.28 Comm | 0.0080018 | 0.0080018 | 0.0080018 | 0.0 | 4.44 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.06 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.26 Other | | 0.02671 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 162406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162406 -235.39733 -235.39733 -45.740652 -115.72891 -8.1328556 -13.360191 -235.39733 0 162500 -235.39742 -235.39742 0.40915597 0.5258826 0.54946286 0.15212245 -235.39742 0 162600 -235.39742 -235.39742 -0.029257837 -0.0065168354 -0.024054472 -0.057202205 -235.39742 0 162700 -235.39742 -235.39742 -0.0017095928 -0.0015606129 -0.0016929663 -0.0018751992 -235.39742 0 162767 -235.39742 -235.39742 -6.7141841e-07 5.5003174e-06 -3.2541829e-06 -4.2603898e-06 -235.39742 0 Loop time of 0.136228 on 1 procs for 361 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.397325492 -235.397423241 -235.397423241 Force two-norm initial, final = 0.250649 4.73296e-07 Force max component initial, final = 0.248025 1.20753e-07 Final line search alpha, max atom move = 0.5 6.03766e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10953 | 0.10953 | 0.10953 | 0.0 | 80.41 Neigh | 0.0042655 | 0.0042655 | 0.0042655 | 0.0 | 3.13 Comm | 0.0052469 | 0.0052469 | 0.0052469 | 0.0 | 3.85 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.04 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.20 Other | | 0.01686 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 162767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162767 -235.36359 -235.36359 -28.608684 -90.548503 -15.551355 20.273805 -235.36359 0 162800 -235.36374 -235.36374 -6.1310178 8.2008036 -0.17193729 -26.42192 -235.36374 0 162900 -235.36382 -235.36382 -1.7980457 -1.1067984 -2.866781 -1.4205576 -235.36382 0 163000 -235.36382 -235.36382 -0.33461927 -0.19429705 -0.34490257 -0.4646582 -235.36382 0 163100 -235.36382 -235.36382 -0.059528676 -0.10417753 -0.14232498 0.067916483 -235.36382 0 163200 -235.36382 -235.36382 -0.068128972 -0.032677637 -0.095890619 -0.075818659 -235.36382 0 163300 -235.36382 -235.36382 -0.077570493 -0.047309626 -0.13786175 -0.047540102 -235.36382 0 163400 -235.36382 -235.36382 -0.035845984 -0.026729149 -0.052670498 -0.028138306 -235.36382 0 163500 -235.36382 -235.36382 -7.6030461e-05 0.0013758791 -0.0025271408 0.00092317029 -235.36382 0 163535 -235.36382 -235.36382 -7.3445378e-06 -0.0005212429 -0.00046887126 0.00096808054 -235.36382 0 Loop time of 0.557279 on 1 procs for 768 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.363587989 -235.36381636 -235.36381636 Force two-norm initial, final = 0.204201 2.88149e-06 Force max component initial, final = 0.194039 2.07395e-06 Final line search alpha, max atom move = 1 2.07395e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34775 | 0.34775 | 0.34775 | 0.0 | 62.40 Neigh | 0.072453 | 0.072453 | 0.072453 | 0.0 | 13.00 Comm | 0.026203 | 0.026203 | 0.026203 | 0.0 | 4.70 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.11 Other | | 0.1101 | | | 19.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 178 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 : 163535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163535 -235.33255 -235.33255 30.906405 -1.7203283 -9.0951634 103.53471 -235.33255 0 163600 -235.33366 -235.33366 3.0046423 -3.2222633 3.0006615 9.2355286 -235.33366 0 163700 -235.3337 -235.3337 -0.44300951 -0.25266404 -0.25603038 -0.8203341 -235.3337 0 163800 -235.3337 -235.3337 -0.24404518 -0.24011531 -0.24731794 -0.24470231 -235.3337 0 163900 -235.3337 -235.3337 0.46805034 0.27729087 0.53151364 0.5953465 -235.3337 0 164000 -235.3337 -235.3337 0.020256588 -0.0080746724 0.033338494 0.035505941 -235.3337 0 164100 -235.3337 -235.3337 0.029991203 0.028137426 0.0042175757 0.057618606 -235.3337 0 164200 -235.3337 -235.3337 0.0058760501 0.031390375 -0.042179377 0.028417152 -235.3337 0 164300 -235.3337 -235.3337 0.00075269748 0.004377613 -0.011070937 0.0089514163 -235.3337 0 164335 -235.3337 -235.3337 -0.0038897859 -0.0022053393 -0.0032530612 -0.0062109572 -235.3337 0 Loop time of 0.591799 on 1 procs for 800 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.332548295 -235.333696624 -235.333696624 Force two-norm initial, final = 0.23262 1.57552e-05 Force max component initial, final = 0.221855 1.33056e-05 Final line search alpha, max atom move = 1 1.33056e-05 Iterations, force evaluations = 800 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42676 | 0.42676 | 0.42676 | 0.0 | 72.11 Neigh | 0.03033 | 0.03033 | 0.03033 | 0.0 | 5.13 Comm | 0.024401 | 0.024401 | 0.024401 | 0.0 | 4.12 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.12 Other | | 0.1095 | | | 18.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164335 -235.31629 -235.31629 85.453021 99.870282 -10.713338 167.20212 -235.31629 0 164400 -235.31882 -235.31882 -2.2280897 -5.7706897 -4.1813067 3.2677274 -235.31882 0 164500 -235.31896 -235.31896 0.34331145 1.7681927 -2.9512561 2.2129977 -235.31896 0 164600 -235.31896 -235.31896 -0.33243491 -0.25723954 -0.20944639 -0.53061882 -235.31896 0 164700 -235.31896 -235.31896 -0.060605922 -0.24819352 0.0056964895 0.06067926 -235.31896 0 164800 -235.31896 -235.31896 -0.016010668 0.031330797 -0.11244685 0.033084049 -235.31896 0 164900 -235.31896 -235.31896 -0.041981077 -0.064362157 -0.019694291 -0.041886782 -235.31896 0 165000 -235.31896 -235.31896 -0.016916855 -0.021257416 -0.018023848 -0.011469302 -235.31896 0 165038 -235.31896 -235.31896 -3.5028349e-05 -0.00065017442 0.0026171751 -0.0020720858 -235.31896 0 Loop time of 0.526403 on 1 procs for 703 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.316291769 -235.318960728 -235.318960728 Force two-norm initial, final = 0.428135 1.33994e-05 Force max component initial, final = 0.358325 5.61538e-06 Final line search alpha, max atom move = 1 5.61538e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32808 | 0.32808 | 0.32808 | 0.0 | 62.33 Neigh | 0.072193 | 0.072193 | 0.072193 | 0.0 | 13.71 Comm | 0.02932 | 0.02932 | 0.02932 | 0.0 | 5.57 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.11 Other | | 0.09611 | | | 18.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 188 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165038 -235.3173 -235.3173 24.1427 31.737504 -5.6736735 46.364268 -235.3173 0 165100 -235.31748 -235.31748 2.4887766 1.4016474 2.7661456 3.2985367 -235.31748 0 165200 -235.31748 -235.31748 0.1113033 0.20226664 0.2694374 -0.13779413 -235.31748 0 165300 -235.31748 -235.31748 0.11632961 0.14453088 0.14366534 0.060792605 -235.31748 0 165400 -235.31748 -235.31748 -0.00027212379 0.0070677809 -0.0010877956 -0.0067963568 -235.31748 0 165500 -235.31748 -235.31748 0.00094825416 0.00075673378 0.0010404073 0.0010476214 -235.31748 0 165503 -235.31748 -235.31748 9.0752601e-07 4.114266e-05 -1.9599931e-06 -3.6460089e-05 -235.31748 0 Loop time of 0.333454 on 1 procs for 465 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.317300491 -235.31747856 -235.31747856 Force two-norm initial, final = 0.123862 2.62461e-07 Force max component initial, final = 0.0993904 8.81887e-08 Final line search alpha, max atom move = 0.5 4.40944e-08 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26595 | 0.26595 | 0.26595 | 0.0 | 79.76 Neigh | 0.033363 | 0.033363 | 0.033363 | 0.0 | 10.01 Comm | 0.0078454 | 0.0078454 | 0.0078454 | 0.0 | 2.35 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.12 Other | | 0.02581 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165503 -235.31928 -235.31928 -23.309686 -30.032767 7.4063139 -47.302606 -235.31928 0 165600 -235.31953 -235.31953 -0.060796817 0.024689986 -0.50463971 0.29755927 -235.31953 0 165700 -235.31953 -235.31953 0.0049062928 0.088529344 0.044405807 -0.11821627 -235.31953 0 165800 -235.31953 -235.31953 -0.0061473779 0.0011603223 -0.0047225996 -0.014879856 -235.31953 0 165900 -235.31953 -235.31953 0.00016068444 -7.7873157e-05 -2.687368e-05 0.00058680014 -235.31953 0 166000 -235.31953 -235.31953 1.6467446e-05 3.8065032e-05 1.8364008e-05 -7.0267036e-06 -235.31953 0 166100 -235.31953 -235.31953 1.0571764e-05 9.5287243e-06 1.4527845e-05 7.6587211e-06 -235.31953 0 166200 -235.31953 -235.31953 2.2019804e-07 1.6905896e-07 4.0152098e-07 9.001418e-08 -235.31953 0 166275 -235.31953 -235.31953 2.9733441e-08 2.1498819e-08 3.6857626e-08 3.0843878e-08 -235.31953 0 Loop time of 0.535424 on 1 procs for 772 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319282055 -235.319529369 -235.319529369 Force two-norm initial, final = 0.12422 1.14054e-10 Force max component initial, final = 0.101408 7.89876e-11 Final line search alpha, max atom move = 1 7.89876e-11 Iterations, force evaluations = 772 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43108 | 0.43108 | 0.43108 | 0.0 | 80.51 Neigh | 0.02232 | 0.02232 | 0.02232 | 0.0 | 4.17 Comm | 0.022457 | 0.022457 | 0.022457 | 0.0 | 4.19 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.13 Other | | 0.05877 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 166275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166275 -235.33325 -235.33325 -79.480588 -94.678304 17.604241 -161.3677 -235.33325 0 166300 -235.33549 -235.33549 -16.872292 13.470162 -2.7719909 -61.315047 -235.33549 0 166400 -235.33597 -235.33597 -1.6205874 -2.2528875 -2.4969414 -0.11193338 -235.33597 0 166500 -235.33599 -235.33599 0.78710651 1.0708759 1.0106347 0.27980899 -235.33599 0 166600 -235.33599 -235.33599 -0.018570695 -0.05119636 -0.030103226 0.0255875 -235.33599 0 166700 -235.33599 -235.33599 -0.0049119458 0.0085218031 -0.001265961 -0.02199168 -235.33599 0 166800 -235.33599 -235.33599 0.00068794606 0.0013898286 0.00099180931 -0.00031779973 -235.33599 0 166858 -235.33599 -235.33599 0.00065516141 0.00032280192 0.00054266077 0.0011000215 -235.33599 0 Loop time of 0.457414 on 1 procs for 583 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333249271 -235.335988659 -235.335988659 Force two-norm initial, final = 0.412966 3.0101e-06 Force max component initial, final = 0.345914 2.35849e-06 Final line search alpha, max atom move = 1 2.35849e-06 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30698 | 0.30698 | 0.30698 | 0.0 | 67.11 Neigh | 0.069908 | 0.069908 | 0.069908 | 0.0 | 15.28 Comm | 0.050453 | 0.050453 | 0.050453 | 0.0 | 11.03 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.11 Other | | 0.02944 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 174 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 : 166858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166858 -235.3658 -235.3658 -33.426602 -4.045015 12.304983 -108.53977 -235.3658 0 166900 -235.36644 -235.36644 -8.7119879 9.1605068 -0.67548723 -34.620983 -235.36644 0 167000 -235.36683 -235.36683 16.931134 14.571826 15.720012 20.501564 -235.36683 0 167100 -235.36695 -235.36695 -6.032412 -9.1313181 -2.8920219 -6.073896 -235.36695 0 167200 -235.36695 -235.36695 0.048717824 0.068464195 -0.098937437 0.17662672 -235.36695 0 167300 -235.36695 -235.36695 -0.0062043507 -0.0098066034 -0.042187478 0.033381029 -235.36695 0 167400 -235.36695 -235.36695 0.045674035 0.048217531 0.061195714 0.027608858 -235.36695 0 167500 -235.36695 -235.36695 0.060374997 0.063659806 0.057319311 0.060145874 -235.36695 0 167600 -235.36695 -235.36695 0.004966571 0.0060003162 0.0022664427 0.0066329541 -235.36695 0 167700 -235.36695 -235.36695 -0.0024286846 -0.0045237596 -0.0019104873 -0.0008518069 -235.36695 0 167800 -235.36695 -235.36695 -0.00085589257 -0.00045514686 -0.0011225004 -0.00099003049 -235.36695 0 167900 -235.36695 -235.36695 1.0755361e-05 1.0322786e-05 8.0278222e-05 -5.8334926e-05 -235.36695 0 168000 -235.36695 -235.36695 -1.5877902e-08 -6.9065123e-05 -3.2617708e-05 0.0001016352 -235.36695 0 168006 -235.36695 -235.36695 -1.071356e-05 8.3117243e-05 -4.1088739e-05 -7.4169183e-05 -235.36695 0 Loop time of 0.936663 on 1 procs for 1148 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.365798347 -235.366952768 -235.366952768 Force two-norm initial, final = 0.2447 2.59448e-07 Force max component initial, final = 0.232603 1.78116e-07 Final line search alpha, max atom move = 1 1.78116e-07 Iterations, force evaluations = 1148 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67149 | 0.67149 | 0.67149 | 0.0 | 71.69 Neigh | 0.12592 | 0.12592 | 0.12592 | 0.0 | 13.44 Comm | 0.033533 | 0.033533 | 0.033533 | 0.0 | 3.58 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.012651 | 0.012651 | 0.012651 | 0.0 | 1.35 Other | | 0.09288 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 310 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168006 -235.40013 -235.40013 27.171628 88.313882 13.104336 -19.903335 -235.40013 0 168100 -235.40033 -235.40033 -3.216607 -2.1922133 -2.6582263 -4.7993813 -235.40033 0 168200 -235.40034 -235.40034 0.048437824 0.050581028 0.056764219 0.037968226 -235.40034 0 168300 -235.40034 -235.40034 0.001176502 -0.0005217785 0.0063872764 -0.0023359919 -235.40034 0 168400 -235.40034 -235.40034 0.0026658876 0.0037495689 0.0030248354 0.0012232586 -235.40034 0 168500 -235.40034 -235.40034 -0.00048588502 0.0005842675 0.00048303037 -0.0025249529 -235.40034 0 168584 -235.40034 -235.40034 0.00014763658 0.00040858543 0.00051464334 -0.00048031904 -235.40034 0 Loop time of 0.491731 on 1 procs for 578 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.400130501 -235.400340422 -235.400340422 Force two-norm initial, final = 0.198551 2.1509e-06 Force max component initial, final = 0.18924 1.10301e-06 Final line search alpha, max atom move = 1 1.10301e-06 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31601 | 0.31601 | 0.31601 | 0.0 | 64.26 Neigh | 0.078321 | 0.078321 | 0.078321 | 0.0 | 15.93 Comm | 0.012898 | 0.012898 | 0.012898 | 0.0 | 2.62 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.010581 | 0.010581 | 0.010581 | 0.0 | 2.15 Other | | 0.07383 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 178 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168584 -235.42771 -235.42771 46.479823 115.88119 8.1073445 15.450932 -235.42771 0 168600 -235.4278 -235.4278 -4.1815724 -4.8359758 -8.8564276 1.1476863 -235.4278 0 168700 -235.4278 -235.4278 -0.096411494 -0.090828035 -0.024143752 -0.17426269 -235.4278 0 168800 -235.4278 -235.4278 0.0019084792 -0.0094782926 -0.0036916604 0.018895391 -235.4278 0 168900 -235.4278 -235.4278 -0.0041101303 -0.0053356963 -0.0080344186 0.0010397241 -235.4278 0 168943 -235.4278 -235.4278 -1.4504981e-05 -3.9568888e-05 7.1290315e-06 -1.1075087e-05 -235.4278 0 Loop time of 0.24213 on 1 procs for 359 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.427705399 -235.42779996 -235.42779996 Force two-norm initial, final = 0.251439 3.01521e-06 Force max component initial, final = 0.248327 5.98309e-07 Final line search alpha, max atom move = 0.5 2.99155e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20536 | 0.20536 | 0.20536 | 0.0 | 84.81 Neigh | 0.0054989 | 0.0054989 | 0.0054989 | 0.0 | 2.27 Comm | 0.0055096 | 0.0055096 | 0.0055096 | 0.0 | 2.28 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.11 Other | | 0.02542 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168943 -235.44651 -235.44651 28.248985 91.239267 -4.6278933 -1.8644187 -235.44651 0 169000 -235.44659 -235.44659 -0.028086579 0.10499564 -0.16887063 -0.020384749 -235.44659 0 169100 -235.44659 -235.44659 0.00039309199 -0.00014164124 -0.00088507636 0.0022059936 -235.44659 0 169130 -235.44659 -235.44659 -0.0016606656 -0.0085210422 -0.00041413295 0.0039531783 -235.44659 0 Loop time of 0.120188 on 1 procs for 187 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.446506983 -235.44659421 -235.44659421 Force two-norm initial, final = 0.196368 2.0188e-05 Force max component initial, final = 0.195542 1.82543e-05 Final line search alpha, max atom move = 1 1.82543e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081897 | 0.081897 | 0.081897 | 0.0 | 68.14 Neigh | 0.010196 | 0.010196 | 0.010196 | 0.0 | 8.48 Comm | 0.0079675 | 0.0079675 | 0.0079675 | 0.0 | 6.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.13 Other | | 0.01993 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 169130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169130 -235.45724 -235.45724 -19.292157 34.173061 -29.711442 -62.338092 -235.45724 0 169200 -235.45756 -235.45756 -0.19056521 0.13197598 0.19852697 -0.90219856 -235.45756 0 169300 -235.45756 -235.45756 -0.51795031 -0.5114491 -0.31986932 -0.7225325 -235.45756 0 169400 -235.45756 -235.45756 -0.23416593 -0.24052001 -0.38250179 -0.079475973 -235.45756 0 169500 -235.45756 -235.45756 -0.11159007 -0.16881623 -0.10618427 -0.059769697 -235.45756 0 169600 -235.45756 -235.45756 -0.022221471 0.0027581608 -0.032390837 -0.037031737 -235.45756 0 169673 -235.45756 -235.45756 0.0010209583 0.00089373982 0.0012164716 0.00095266353 -235.45756 0 Loop time of 0.380834 on 1 procs for 543 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457242844 -235.457564603 -235.457564603 Force two-norm initial, final = 0.168789 3.83053e-06 Force max component initial, final = 0.133611 2.60759e-06 Final line search alpha, max atom move = 1 2.60759e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27963 | 0.27963 | 0.27963 | 0.0 | 73.43 Neigh | 0.026369 | 0.026369 | 0.026369 | 0.0 | 6.92 Comm | 0.0089145 | 0.0089145 | 0.0089145 | 0.0 | 2.34 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.13 Other | | 0.06535 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169673 -235.46293 -235.46293 -68.709298 -20.346118 -56.808924 -128.97285 -235.46293 0 169700 -235.46387 -235.46387 5.7750574 4.8129131 4.8919544 7.6203048 -235.46387 0 169800 -235.46399 -235.46399 0.17407964 -0.16712306 0.32130254 0.36805943 -235.46399 0 169900 -235.464 -235.464 0.023374805 0.058114795 0.039297924 -0.027288304 -235.464 0 170000 -235.464 -235.464 0.018354989 0.0097988156 0.03063079 0.014635361 -235.464 0 170100 -235.464 -235.464 0.012759357 -0.0027802453 0.081594636 -0.04053632 -235.464 0 170200 -235.464 -235.464 -0.011049026 0.051691093 0.021529802 -0.10636797 -235.464 0 170300 -235.464 -235.464 0.00076954297 0.00072607374 0.001166856 0.00041569922 -235.464 0 170400 -235.464 -235.464 -5.0473724e-07 -5.404488e-07 -5.6638416e-07 -4.0737875e-07 -235.464 0 170500 -235.464 -235.464 7.0271633e-08 5.9186227e-08 8.6047406e-08 6.5581267e-08 -235.464 0 170588 -235.464 -235.464 -1.4509844e-08 -1.1613628e-08 -1.7441849e-08 -1.4474057e-08 -235.464 0 Loop time of 0.61079 on 1 procs for 915 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462929125 -235.463997659 -235.463997659 Force two-norm initial, final = 0.310916 5.75004e-11 Force max component initial, final = 0.276425 3.73774e-11 Final line search alpha, max atom move = 1 3.73774e-11 Iterations, force evaluations = 915 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4261 | 0.4261 | 0.4261 | 0.0 | 69.76 Neigh | 0.055481 | 0.055481 | 0.055481 | 0.0 | 9.08 Comm | 0.033608 | 0.033608 | 0.033608 | 0.0 | 5.50 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.12 Other | | 0.0947 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 120 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 : 170588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170588 -235.46609 -235.46609 -71.959546 -26.07699 -68.757431 -121.04422 -235.46609 0 170600 -235.46675 -235.46675 5.9770826 10.637868 5.5865658 1.706814 -235.46675 0 170700 -235.46686 -235.46686 -0.0065124099 -0.17703123 -0.05114874 0.20864274 -235.46686 0 170800 -235.46686 -235.46686 -0.2725316 -0.55471052 0.051982252 -0.31486654 -235.46686 0 170900 -235.46686 -235.46686 -0.1410976 0.098852306 -0.26273505 -0.25941006 -235.46686 0 171000 -235.46686 -235.46686 -0.0048645901 0.010723915 -0.022997517 -0.0023201682 -235.46686 0 171100 -235.46686 -235.46686 -0.0088519315 -0.015838144 0.0016641359 -0.012381786 -235.46686 0 171180 -235.46686 -235.46686 0.0033602282 0.0030427405 0.00062163194 0.0064163122 -235.46686 0 Loop time of 0.41905 on 1 procs for 592 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466088526 -235.466861263 -235.466861263 Force two-norm initial, final = 0.307896 1.55403e-05 Force max component initial, final = 0.259398 1.37522e-05 Final line search alpha, max atom move = 1 1.37522e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3168 | 0.3168 | 0.3168 | 0.0 | 75.60 Neigh | 0.034471 | 0.034471 | 0.034471 | 0.0 | 8.23 Comm | 0.027526 | 0.027526 | 0.027526 | 0.0 | 6.57 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.12 Other | | 0.03963 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171180 -235.45983 -235.45983 -21.38158 7.1862478 -67.894478 -3.4365094 -235.45983 0 171200 -235.45988 -235.45988 -0.13744228 -0.25030395 0.048286088 -0.21030897 -235.45988 0 171300 -235.45988 -235.45988 -0.20268149 -0.1517652 -0.050580734 -0.40569854 -235.45988 0 171400 -235.45988 -235.45988 -0.04208134 -0.059037923 0.012296809 -0.079502905 -235.45988 0 171448 -235.45988 -235.45988 -0.011746338 -0.027483165 -0.0018419085 -0.0059139397 -235.45988 0 Loop time of 0.179193 on 1 procs for 268 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.459834367 -235.459884813 -235.459884813 Force two-norm initial, final = 0.146871 6.88105e-05 Force max component initial, final = 0.145478 5.88715e-05 Final line search alpha, max atom move = 1 5.88715e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14315 | 0.14315 | 0.14315 | 0.0 | 79.89 Neigh | 0.0022712 | 0.0022712 | 0.0022712 | 0.0 | 1.27 Comm | 0.0039561 | 0.0039561 | 0.0039561 | 0.0 | 2.21 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.12 Other | | 0.02955 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 171448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171448 -235.43822 -235.43822 34.198652 31.299101 -52.035429 123.33228 -235.43822 0 171500 -235.43931 -235.43931 -0.83427937 -1.1354485 -1.1635882 -0.20380143 -235.43931 0 171600 -235.43933 -235.43933 0.056394072 0.11665633 0.046443923 0.0060819666 -235.43933 0 171700 -235.43933 -235.43933 -0.0072732217 -0.015891745 -0.017327965 0.011400045 -235.43933 0 171800 -235.43933 -235.43933 -0.00038019723 -0.0042693459 0.0076544771 -0.0045257229 -235.43933 0 171900 -235.43933 -235.43933 0.0023738717 -0.0012748592 0.0004034816 0.0079929928 -235.43933 0 172000 -235.43933 -235.43933 0.0040680967 0.005959447 -0.0050910471 0.01133589 -235.43933 0 172045 -235.43933 -235.43933 -0.013731132 -0.013706143 -0.0097205068 -0.017766745 -235.43933 0 Loop time of 0.281585 on 1 procs for 597 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.438218721 -235.439329319 -235.439329319 Force two-norm initial, final = 0.303413 5.35594e-05 Force max component initial, final = 0.264249 3.80517e-05 Final line search alpha, max atom move = 1 3.80517e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20713 | 0.20713 | 0.20713 | 0.0 | 73.56 Neigh | 0.034971 | 0.034971 | 0.034971 | 0.0 | 12.42 Comm | 0.0096159 | 0.0096159 | 0.0096159 | 0.0 | 3.41 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.18 Other | | 0.02927 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172045 -235.40462 -235.40462 90.246717 56.624281 -20.109213 234.22508 -235.40462 0 172100 -235.40745 -235.40745 1.2020462 1.9325156 2.8209933 -1.1473703 -235.40745 0 172200 -235.40751 -235.40751 -0.071205241 -0.42585948 -0.52712613 0.73936989 -235.40751 0 172300 -235.40751 -235.40751 -0.0074845917 -0.012712085 0.017432616 -0.027174307 -235.40751 0 172400 -235.40751 -235.40751 8.8519233e-05 0.053307702 -0.034516479 -0.018525665 -235.40751 0 172500 -235.40751 -235.40751 -0.010065965 -0.0055842393 -0.0069234345 -0.01769022 -235.40751 0 172600 -235.40751 -235.40751 -6.3353198e-06 -2.9446041e-05 7.5176096e-05 -6.4736015e-05 -235.40751 0 172626 -235.40751 -235.40751 -2.0919224e-05 -2.6516757e-05 -2.0589726e-05 -1.5651188e-05 -235.40751 0 Loop time of 0.226734 on 1 procs for 581 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.40461684 -235.407510873 -235.407510873 Force two-norm initial, final = 0.531924 8.6e-08 Force max component initial, final = 0.501859 5.68261e-08 Final line search alpha, max atom move = 1 5.68261e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15547 | 0.15547 | 0.15547 | 0.0 | 68.57 Neigh | 0.030128 | 0.030128 | 0.030128 | 0.0 | 13.29 Comm | 0.011123 | 0.011123 | 0.011123 | 0.0 | 4.91 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.22 Other | | 0.02943 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 140 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 : 172626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172626 -235.36379 -235.36379 142.10227 83.814084 30.244633 312.24808 -235.36379 0 172700 -235.36766 -235.36766 13.582541 10.010445 7.9685649 22.768614 -235.36766 0 172800 -235.36774 -235.36774 2.3763592 2.8927256 2.6404669 1.595885 -235.36774 0 172900 -235.36777 -235.36777 0.32603549 0.4545246 0.14791901 0.37566286 -235.36777 0 173000 -235.36777 -235.36777 0.0070160079 0.00065244612 -0.010164063 0.030559641 -235.36777 0 173100 -235.36777 -235.36777 0.0039486968 0.023501432 -0.030746055 0.019090713 -235.36777 0 173200 -235.36777 -235.36777 0.0017041315 -0.017264683 0.0014454167 0.020931661 -235.36777 0 173300 -235.36777 -235.36777 0.0067751454 0.0019645988 0.0049614999 0.013399337 -235.36777 0 173400 -235.36777 -235.36777 0.00062276185 0.00047007692 0.00046684046 0.00093136819 -235.36777 0 173500 -235.36777 -235.36777 0.00044470914 0.00024487824 0.00051670304 0.00057254613 -235.36777 0 173600 -235.36777 -235.36777 1.8958242e-05 2.9670791e-05 -0.00016113978 0.00018834371 -235.36777 0 173646 -235.36777 -235.36777 0.00017150367 0.00013698645 0.00020290907 0.00017461551 -235.36777 0 Loop time of 0.781712 on 1 procs for 1020 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.363791555 -235.36776732 -235.36776732 Force two-norm initial, final = 0.710062 6.47287e-07 Force max component initial, final = 0.669123 4.35073e-07 Final line search alpha, max atom move = 1 4.35073e-07 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59452 | 0.59452 | 0.59452 | 0.0 | 76.05 Neigh | 0.05878 | 0.05878 | 0.05878 | 0.0 | 7.52 Comm | 0.018856 | 0.018856 | 0.018856 | 0.0 | 2.41 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.12 Other | | 0.1085 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 217 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173646 -235.31819 -235.31819 176.97196 72.515395 93.377457 365.02302 -235.31819 0 173700 -235.32234 -235.32234 1.9974514 -6.4397181 -12.103057 24.535129 -235.32234 0 173800 -235.32252 -235.32252 -2.3310533 -2.6478074 -2.0052483 -2.3401043 -235.32252 0 173900 -235.32253 -235.32253 -0.46056321 -0.44872755 -0.51231707 -0.42064501 -235.32253 0 174000 -235.32253 -235.32253 0.034388634 0.4221417 -0.039449895 -0.2795259 -235.32253 0 174100 -235.32253 -235.32253 -0.020938976 -0.012152568 -0.016378038 -0.034286322 -235.32253 0 174200 -235.32253 -235.32253 -0.00028254363 0.00076462693 -0.00088954638 -0.00072271144 -235.32253 0 174226 -235.32253 -235.32253 0.0016693569 0.0010345709 0.00064824957 0.0033252503 -235.32253 0 Loop time of 0.497685 on 1 procs for 580 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318193933 -235.322533413 -235.322533413 Force two-norm initial, final = 0.835299 7.6726e-06 Force max component initial, final = 0.782433 7.12538e-06 Final line search alpha, max atom move = 1 7.12538e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3555 | 0.3555 | 0.3555 | 0.0 | 71.43 Neigh | 0.066166 | 0.066166 | 0.066166 | 0.0 | 13.29 Comm | 0.043619 | 0.043619 | 0.043619 | 0.0 | 8.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.11 Other | | 0.03175 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 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 : 174226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174226 -235.26983 -235.26983 217.71354 88.118149 139.14047 425.88198 -235.26983 0 174300 -235.27551 -235.27551 9.1360929 -1.6214631 -7.3780272 36.407769 -235.27551 0 174400 -235.27565 -235.27565 4.5295626 2.8950978 7.4228752 3.2707148 -235.27565 0 174500 -235.27566 -235.27566 -0.054991668 -0.4752081 0.073671769 0.23656133 -235.27566 0 174600 -235.27566 -235.27566 0.0019711136 -0.00020241943 0.0072344083 -0.0011186479 -235.27566 0 174675 -235.27566 -235.27566 -0.0063554881 -0.0030024795 -0.013260042 -0.0028039433 -235.27566 0 Loop time of 0.339925 on 1 procs for 449 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.26982716 -235.275656633 -235.275656633 Force two-norm initial, final = 0.993072 3.31035e-05 Force max component initial, final = 0.913192 2.84401e-05 Final line search alpha, max atom move = 1 2.84401e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21345 | 0.21345 | 0.21345 | 0.0 | 62.79 Neigh | 0.086684 | 0.086684 | 0.086684 | 0.0 | 25.50 Comm | 0.0088263 | 0.0088263 | 0.0088263 | 0.0 | 2.60 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.13 Other | | 0.03046 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 144 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 : 174675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174675 -235.22804 -235.22804 260.3661 115.68699 178.84082 486.57048 -235.22804 0 174700 -235.23436 -235.23436 28.203431 32.434629 33.633258 18.542407 -235.23436 0 174800 -235.23486 -235.23486 -16.126355 -12.678756 -12.064564 -23.635744 -235.23486 0 174900 -235.23507 -235.23507 -4.474269 -9.4258578 -10.619778 6.6228292 -235.23507 0 175000 -235.23519 -235.23519 8.3823639 9.8411279 10.255106 5.0508582 -235.23519 0 175100 -235.23546 -235.23546 -1.5825884 -3.3105467 -3.7569012 2.3196826 -235.23546 0 175200 -235.23569 -235.23569 -1.0616457 -0.77565051 -1.3409588 -1.0683278 -235.23569 0 175300 -235.23572 -235.23572 -0.021103664 0.12824462 -0.097825978 -0.093729634 -235.23572 0 175400 -235.23572 -235.23572 -0.47972337 -0.72153873 -0.11236679 -0.60526458 -235.23572 0 175500 -235.23572 -235.23572 -0.098981581 -0.13055259 -0.12866075 -0.037731404 -235.23572 0 175600 -235.23572 -235.23572 -0.021107108 -0.022659215 -0.012383922 -0.028278188 -235.23572 0 175700 -235.23572 -235.23572 -0.017150011 -0.0073498436 -0.025809314 -0.018290876 -235.23572 0 175800 -235.23572 -235.23572 -0.015493991 -0.0057828922 -0.052143044 0.011443963 -235.23572 0 175900 -235.23572 -235.23572 -0.043604385 -0.071172016 -0.041343106 -0.018298032 -235.23572 0 176000 -235.23572 -235.23572 -0.0026233406 -0.0048202342 0.0058788401 -0.0089286276 -235.23572 0 176100 -235.23572 -235.23572 -0.0054712592 -0.011386838 -0.012215071 0.0071881311 -235.23572 0 176200 -235.23572 -235.23572 -0.00038161829 0.00087639506 0.00080811051 -0.0028293605 -235.23572 0 176300 -235.23572 -235.23572 -2.0076906e-05 -0.00013006822 -0.00011917029 0.00018900779 -235.23572 0 176400 -235.23572 -235.23572 1.2746787e-06 2.0474878e-06 2.8943888e-06 -1.1178404e-06 -235.23572 0 176500 -235.23572 -235.23572 1.5371238e-07 1.6566175e-07 1.4972483e-07 1.4575057e-07 -235.23572 0 176576 -235.23572 -235.23572 3.2817746e-09 1.8856362e-08 -9.443456e-09 4.3241814e-10 -235.23572 0 Loop time of 1.10448 on 1 procs for 1901 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.228036812 -235.235717216 -235.235717216 Force two-norm initial, final = 1.15446 4.53912e-11 Force max component initial, final = 1.04377 4.04863e-11 Final line search alpha, max atom move = 1 4.04863e-11 Iterations, force evaluations = 1901 3798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62723 | 0.62723 | 0.62723 | 0.0 | 56.79 Neigh | 0.29403 | 0.29403 | 0.29403 | 0.0 | 26.62 Comm | 0.058925 | 0.058925 | 0.058925 | 0.0 | 5.34 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.03 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.15 Other | | 0.1223 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 915 Dangerous builds = 869 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176576 -235.20075 -235.20075 272.65698 145.34285 192.10669 480.5214 -235.20075 0 176600 -235.20622 -235.20622 -74.75757 -73.681076 -53.460205 -97.131429 -235.20622 0 176700 -235.20667 -235.20667 -2.8823441 0.34134504 0.55539962 -9.5437769 -235.20667 0 176800 -235.20671 -235.20671 5.7236782 4.1311245 4.0620327 8.9778772 -235.20671 0 176900 -235.20688 -235.20688 -8.9597082 -10.714601 -10.932151 -5.2323722 -235.20688 0 177000 -235.207 -235.207 -18.20772 -27.634069 -18.907388 -8.0817037 -235.207 0 177100 -235.20703 -235.20703 0.086643183 0.30453626 -0.033353603 -0.011253108 -235.20703 0 177200 -235.20703 -235.20703 -0.00056842452 -0.0062478014 -0.018521695 0.023064223 -235.20703 0 177300 -235.20703 -235.20703 0.0072422483 0.01625011 0.018103471 -0.012626836 -235.20703 0 177400 -235.20703 -235.20703 0.0027786566 0.0026773269 0.0027274873 0.0029311557 -235.20703 0 177500 -235.20703 -235.20703 9.41676e-05 -3.3955673e-05 -0.00010910038 0.00042555885 -235.20703 0 177600 -235.20703 -235.20703 -1.9404832e-06 -4.580324e-06 -3.9496137e-06 2.7084881e-06 -235.20703 0 177634 -235.20703 -235.20703 2.5411737e-08 -1.7408106e-09 5.7908385e-08 2.0067635e-08 -235.20703 0 Loop time of 1.06897 on 1 procs for 1058 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.200747276 -235.207029868 -235.207029868 Force two-norm initial, final = 1.16566 6.97538e-10 Force max component initial, final = 1.03132 1.86109e-10 Final line search alpha, max atom move = 0.5 9.30547e-11 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62432 | 0.62432 | 0.62432 | 0.0 | 58.40 Neigh | 0.30106 | 0.30106 | 0.30106 | 0.0 | 28.16 Comm | 0.05332 | 0.05332 | 0.05332 | 0.0 | 4.99 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.08 Other | | 0.08922 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 774 Dangerous builds = 716 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177634 -235.18533 -235.18533 328.76403 216.69995 228.42828 541.16385 -235.18533 0 177700 -235.19305 -235.19305 10.839741 9.737771 9.7982176 12.983234 -235.19305 0 177800 -235.1933 -235.1933 1.9608893 2.1500833 1.6614334 2.0711511 -235.1933 0 177900 -235.19333 -235.19333 0.25703515 0.38697348 -3.896191e-05 0.38417095 -235.19333 0 178000 -235.19333 -235.19333 -0.09761841 -0.070105739 -0.10315444 -0.11959505 -235.19333 0 178100 -235.19333 -235.19333 0.018390013 0.079059455 0.013354262 -0.037243677 -235.19333 0 178174 -235.19333 -235.19333 -0.0062038261 -0.0022894264 -0.00062479842 -0.015697253 -235.19333 0 Loop time of 0.477175 on 1 procs for 540 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.185332466 -235.193329365 -235.193329365 Force two-norm initial, final = 1.35688 4.64252e-05 Force max component initial, final = 1.16201 3.36994e-05 Final line search alpha, max atom move = 1 3.36994e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24585 | 0.24585 | 0.24585 | 0.0 | 51.52 Neigh | 0.13488 | 0.13488 | 0.13488 | 0.0 | 28.27 Comm | 0.044104 | 0.044104 | 0.044104 | 0.0 | 9.24 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.09 Other | | 0.05181 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 236 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 : 178174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178174 -235.18967 -235.18967 307.37541 225.39736 233.48613 463.24275 -235.18967 0 178200 -235.19326 -235.19326 -8.5563077 -4.0585894 -10.223746 -11.386588 -235.19326 0 178300 -235.19344 -235.19344 -6.9347798 -8.8550529 -9.0079586 -2.9413279 -235.19344 0 178400 -235.19348 -235.19348 -1.9428423 0.85325604 1.0208693 -7.7026524 -235.19348 0 178500 -235.19369 -235.19369 10.200326 10.72948 11.243342 8.6281573 -235.19369 0 178600 -235.19372 -235.19372 -0.31064396 0.26663552 -1.2924615 0.093894068 -235.19372 0 178700 -235.19372 -235.19372 -0.073872206 -0.072265606 -0.074464275 -0.074886738 -235.19372 0 178800 -235.19372 -235.19372 -0.018000406 -0.010823245 -0.036600442 -0.0065775305 -235.19372 0 178900 -235.19372 -235.19372 -0.00064674545 -0.00095720645 -0.0013711049 0.00038807499 -235.19372 0 179000 -235.19372 -235.19372 -4.1777297e-06 -3.0745535e-05 1.6944857e-05 1.2674889e-06 -235.19372 0 Loop time of 0.904011 on 1 procs for 826 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189671702 -235.193722003 -235.193722003 Force two-norm initial, final = 1.22303 1.62222e-07 Force max component initial, final = 0.99522 6.60819e-08 Final line search alpha, max atom move = 1 6.60819e-08 Iterations, force evaluations = 826 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46641 | 0.46641 | 0.46641 | 0.0 | 51.59 Neigh | 0.2451 | 0.2451 | 0.2451 | 0.0 | 27.11 Comm | 0.082616 | 0.082616 | 0.082616 | 0.0 | 9.14 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.09 Other | | 0.1089 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 570 Dangerous builds = 533 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179000 -235.19435 -235.19435 263.02401 200.3618 219.4821 369.22812 -235.19435 0 179100 -235.19636 -235.19636 -0.10881849 0.63310802 0.76495124 -1.7245147 -235.19636 0 179200 -235.19643 -235.19643 -4.53015 -5.207859 -5.0683754 -3.3142156 -235.19643 0 179300 -235.19643 -235.19643 0.036536224 0.41700633 -0.44976808 0.14237042 -235.19643 0 179400 -235.19643 -235.19643 0.016554473 -0.024911681 0.0063299814 0.06824512 -235.19643 0 179500 -235.19643 -235.19643 0.055959378 0.030471998 0.086847193 0.050558944 -235.19643 0 179600 -235.19643 -235.19643 0.017681604 0.034900858 0.0099389765 0.0082049774 -235.19643 0 179700 -235.19643 -235.19643 0.017668124 0.038799772 0.016972841 -0.0027682419 -235.19643 0 179800 -235.19643 -235.19643 -1.1990979e-05 0.00017066238 -0.00016847285 -3.8162466e-05 -235.19643 0 179841 -235.19643 -235.19643 1.0110673e-05 5.0464304e-06 -3.1792658e-05 5.7078247e-05 -235.19643 0 Loop time of 0.511772 on 1 procs for 841 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194347497 -235.196430382 -235.196430382 Force two-norm initial, final = 1.02314 2.44364e-07 Force max component initial, final = 0.793565 1.22687e-07 Final line search alpha, max atom move = 1 1.22687e-07 Iterations, force evaluations = 841 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34955 | 0.34955 | 0.34955 | 0.0 | 68.30 Neigh | 0.077314 | 0.077314 | 0.077314 | 0.0 | 15.11 Comm | 0.01901 | 0.01901 | 0.01901 | 0.0 | 3.71 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.16 Other | | 0.06493 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 239 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179841 -235.19788 -235.19788 242.45597 191.37381 202.68523 333.30888 -235.19788 0 179900 -235.19916 -235.19916 -11.954674 -15.854136 -15.926047 -4.0838387 -235.19916 0 180000 -235.19928 -235.19928 -3.3623418 -0.91495476 -0.87723882 -8.294832 -235.19928 0 180100 -235.19933 -235.19933 7.7862782 5.7123286 5.6825894 11.963917 -235.19933 0 180200 -235.19945 -235.19945 -2.6201571 -2.2110882 -2.2711728 -3.3782104 -235.19945 0 180300 -235.19949 -235.19949 -0.0057801186 0.021909114 0.048370854 -0.087620324 -235.19949 0 180400 -235.19949 -235.19949 -0.015898418 -0.010327714 -0.01180484 -0.025562698 -235.19949 0 180500 -235.19949 -235.19949 7.022604e-06 0.0053954021 -0.0015782489 -0.0037960854 -235.19949 0 180539 -235.19949 -235.19949 -1.0775933e-06 1.1855299e-05 -2.4121484e-05 9.0334052e-06 -235.19949 0 Loop time of 0.65643 on 1 procs for 698 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.197882766 -235.19949151 -235.19949151 Force two-norm initial, final = 0.938062 1.85703e-07 Force max component initial, final = 0.716615 5.18723e-08 Final line search alpha, max atom move = 0.5 2.59361e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29065 | 0.29065 | 0.29065 | 0.0 | 44.28 Neigh | 0.29036 | 0.29036 | 0.29036 | 0.0 | 44.23 Comm | 0.029458 | 0.029458 | 0.029458 | 0.0 | 4.49 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.11 Other | | 0.04511 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 716 Dangerous builds = 689 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180539 -235.20132 -235.20132 205.36656 166.72586 171.47199 277.90182 -235.20132 0 180600 -235.20235 -235.20235 -2.3041865 -0.94372262 -0.88414234 -5.0846946 -235.20235 0 180700 -235.20239 -235.20239 -0.64634175 -0.66192701 -2.465058 1.1879598 -235.20239 0 180800 -235.2024 -235.2024 -0.0056655835 0.009292341 0.0088753895 -0.035164481 -235.2024 0 180900 -235.2024 -235.2024 0.0036922677 0.0039324911 0.006917039 0.00022727297 -235.2024 0 181000 -235.2024 -235.2024 0.00015679764 -0.00051265543 -0.00036607242 0.0013491208 -235.2024 0 181100 -235.2024 -235.2024 0.00011780313 -0.00032209263 -6.1903601e-05 0.00073740563 -235.2024 0 181200 -235.2024 -235.2024 0.00053549157 8.1209897e-05 0.00095199085 0.00057327395 -235.2024 0 181210 -235.2024 -235.2024 0.00025183352 0.00017294097 0.00024239962 0.00034015996 -235.2024 0 Loop time of 0.284677 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 = -235.201319048 -235.202396652 -235.202396652 Force two-norm initial, final = 0.791671 1.02753e-06 Force max component initial, final = 0.59768 7.31672e-07 Final line search alpha, max atom move = 1 7.31672e-07 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19573 | 0.19573 | 0.19573 | 0.0 | 68.76 Neigh | 0.036162 | 0.036162 | 0.036162 | 0.0 | 12.70 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 4.84 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.21 Other | | 0.03828 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 152 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181210 -235.20398 -235.20398 146.24699 120.90216 121.45158 196.38723 -235.20398 0 181300 -235.20442 -235.20442 6.075566 7.7639895 7.7568708 2.7058377 -235.20442 0 181400 -235.2045 -235.2045 3.9001405 8.8773213 2.5492456 0.2738547 -235.2045 0 181500 -235.20451 -235.20451 -0.26291092 -0.24222689 -0.30898786 -0.23751801 -235.20451 0 181600 -235.20451 -235.20451 -0.056434718 -0.18375281 -0.027023716 0.041472377 -235.20451 0 181700 -235.20451 -235.20451 -0.0079470598 0.016651111 -0.021204037 -0.019288253 -235.20451 0 181800 -235.20451 -235.20451 0.021970137 0.03957896 0.015040282 0.011291169 -235.20451 0 181900 -235.20451 -235.20451 -0.019852857 -0.01911614 -0.014583182 -0.025859249 -235.20451 0 181905 -235.20451 -235.20451 0.0035636781 0.0012176339 0.015691058 -0.0062176572 -235.20451 0 Loop time of 0.328582 on 1 procs for 695 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 = -235.203983671 -235.204511269 -235.204511269 Force two-norm initial, final = 0.562909 3.68035e-05 Force max component initial, final = 0.422481 3.37603e-05 Final line search alpha, max atom move = 1 3.37603e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19763 | 0.19763 | 0.19763 | 0.0 | 60.15 Neigh | 0.075009 | 0.075009 | 0.075009 | 0.0 | 22.83 Comm | 0.017088 | 0.017088 | 0.017088 | 0.0 | 5.20 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.19 Other | | 0.0381 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 307 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181905 -235.20545 -235.20545 71.514064 58.837526 60.393573 95.311092 -235.20545 0 182000 -235.20557 -235.20557 -0.065540376 0.034626066 0.086309374 -0.31755657 -235.20557 0 182100 -235.20557 -235.20557 -0.10813094 -0.38268843 -0.042583077 0.1008787 -235.20557 0 182200 -235.20557 -235.20557 -0.06991443 -0.28182155 -0.14342849 0.21550675 -235.20557 0 182300 -235.20557 -235.20557 0.00031725208 0.0044807192 -0.0020691911 -0.0014597718 -235.20557 0 182400 -235.20557 -235.20557 -0.00014964338 -0.00016903007 -0.00047686457 0.0001969645 -235.20557 0 182500 -235.20557 -235.20557 -2.4520675e-08 -6.5818557e-08 -4.3142075e-09 -3.4292604e-09 -235.20557 0 182594 -235.20557 -235.20557 -3.3161758e-09 -3.8625224e-09 -4.0460976e-09 -2.0399074e-09 -235.20557 0 Loop time of 0.426401 on 1 procs for 689 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205454195 -235.205572166 -235.205572166 Force two-norm initial, final = 0.274801 1.41606e-11 Force max component initial, final = 0.205078 8.70641e-12 Final line search alpha, max atom move = 1 8.70641e-12 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29466 | 0.29466 | 0.29466 | 0.0 | 69.10 Neigh | 0.024123 | 0.024123 | 0.024123 | 0.0 | 5.66 Comm | 0.013249 | 0.013249 | 0.013249 | 0.0 | 3.11 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.16 Other | | 0.09359 | | | 21.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 104 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 : 182594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182594 -235.20549 -235.20549 -5.474163 -4.4326385 -4.7483053 -7.2415453 -235.20549 0 182600 -235.20549 -235.20549 0.329538 0.28543342 2.474794 -1.7716134 -235.20549 0 182700 -235.20549 -235.20549 0.15620262 0.19888264 0.18194355 0.087781689 -235.20549 0 182800 -235.20549 -235.20549 0.0065189641 0.015077187 -0.014399453 0.018879157 -235.20549 0 182900 -235.20549 -235.20549 0.0038529985 0.0010164753 0.015116602 -0.004574082 -235.20549 0 182988 -235.20549 -235.20549 0.00028915487 -0.001524749 0.0040699761 -0.0016777625 -235.20549 0 Loop time of 0.151744 on 1 procs for 394 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205485781 -235.205486426 -235.205486426 Force two-norm initial, final = 0.0210006 1.07785e-05 Force max component initial, final = 0.0155829 8.75803e-06 Final line search alpha, max atom move = 1 8.75803e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12081 | 0.12081 | 0.12081 | 0.0 | 79.62 Neigh | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.49 Comm | 0.0067942 | 0.0067942 | 0.0067942 | 0.0 | 4.48 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.23 Other | | 0.02298 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182988 -235.2041 -235.2041 -84.730686 -70.463741 -71.758006 -111.97031 -235.2041 0 183000 -235.20423 -235.20423 -4.1662129 -3.4755055 -3.4725715 -5.5505616 -235.20423 0 183100 -235.20426 -235.20426 -0.19131236 0.15178523 -0.51508092 -0.21064139 -235.20426 0 183200 -235.20426 -235.20426 -0.04286101 0.068103352 -0.17570651 -0.020979872 -235.20426 0 183300 -235.20426 -235.20426 -0.21852702 0.015469797 -0.27785683 -0.39319403 -235.20426 0 183400 -235.20426 -235.20426 0.043700036 -0.081213885 0.068050332 0.14426366 -235.20426 0 183500 -235.20426 -235.20426 -0.00055203227 0.0074528902 -0.0091271287 1.8141652e-05 -235.20426 0 183600 -235.20426 -235.20426 0.0025499896 -0.0053502043 0.0082893008 0.0047108722 -235.20426 0 183700 -235.20426 -235.20426 0.00027692973 0.00023765706 0.00022772798 0.00036540416 -235.20426 0 183800 -235.20426 -235.20426 9.050361e-07 -1.9799004e-06 3.3821083e-06 1.3129004e-06 -235.20426 0 183853 -235.20426 -235.20426 7.0653502e-09 2.3428812e-08 -1.5872485e-08 1.3639723e-08 -235.20426 0 Loop time of 0.576751 on 1 procs for 865 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.204103878 -235.204264535 -235.204264535 Force two-norm initial, final = 0.325001 2.29599e-10 Force max component initial, final = 0.240944 7.73278e-11 Final line search alpha, max atom move = 0.5 3.86639e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46168 | 0.46168 | 0.46168 | 0.0 | 80.05 Neigh | 0.0093553 | 0.0093553 | 0.0093553 | 0.0 | 1.62 Comm | 0.022489 | 0.022489 | 0.022489 | 0.0 | 3.90 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.14 Other | | 0.08227 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 48 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 : 183853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183853 -235.20139 -235.20139 -164.2932 -138.27656 -138.15521 -216.44783 -235.20139 0 183900 -235.20177 -235.20177 -14.626306 -14.038252 -14.030613 -15.810053 -235.20177 0 184000 -235.2019 -235.2019 -1.9783056 -6.2110331 -6.2322362 6.5083526 -235.2019 0 184100 -235.20198 -235.20198 1.6147787 4.4153111 4.0080978 -3.5790728 -235.20198 0 184200 -235.202 -235.202 -0.028425709 0.090970559 -0.40568292 0.22943524 -235.202 0 184300 -235.202 -235.202 0.10503586 0.031523169 0.12164585 0.16193856 -235.202 0 184400 -235.202 -235.202 0.0026823178 -0.0077245183 -0.041126176 0.056897648 -235.202 0 184500 -235.202 -235.202 0.017480164 0.037560438 0.023476667 -0.0085966122 -235.202 0 184600 -235.202 -235.202 -0.0018925838 0.0041845895 -0.0090501858 -0.00081215517 -235.202 0 184700 -235.202 -235.202 -0.00031300869 0.00097004463 0.00011358409 -0.0020226548 -235.202 0 Loop time of 0.440364 on 1 procs for 847 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 = -235.201392829 -235.202004733 -235.202004733 Force two-norm initial, final = 0.629754 7.25821e-06 Force max component initial, final = 0.465715 4.35154e-06 Final line search alpha, max atom move = 1 4.35154e-06 Iterations, force evaluations = 847 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24195 | 0.24195 | 0.24195 | 0.0 | 54.94 Neigh | 0.12346 | 0.12346 | 0.12346 | 0.0 | 28.04 Comm | 0.024635 | 0.024635 | 0.024635 | 0.0 | 5.59 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.18 Other | | 0.0494 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 498 Dangerous builds = 481 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184700 -235.19791 -235.19791 -221.43553 -182.40603 -189.81474 -292.0858 -235.19791 0 184800 -235.19874 -235.19874 16.549143 11.40238 11.32415 26.920899 -235.19874 0 184900 -235.19887 -235.19887 -8.34565 -11.027827 -11.086282 -2.9228402 -235.19887 0 185000 -235.19891 -235.19891 -1.7779222 -0.019495144 0.013848601 -5.32812 -235.19891 0 185100 -235.19902 -235.19902 -0.37543741 1.3683095 -1.2779838 -1.216638 -235.19902 0 185200 -235.19904 -235.19904 -0.022364538 -0.26185179 0.42804129 -0.23328311 -235.19904 0 185300 -235.19904 -235.19904 0.032284234 0.080562614 -0.03641493 0.052705018 -235.19904 0 185400 -235.19904 -235.19904 0.023340962 0.04407827 -0.0020611413 0.028005757 -235.19904 0 185455 -235.19904 -235.19904 -0.0041504956 -0.0034858288 -0.00458764 -0.0043780181 -235.19904 0 Loop time of 0.472181 on 1 procs for 755 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 = -235.197906683 -235.199040927 -235.199040927 Force two-norm initial, final = 0.84878 1.55814e-05 Force max component initial, final = 0.628332 9.86705e-06 Final line search alpha, max atom move = 1 9.86705e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22076 | 0.22076 | 0.22076 | 0.0 | 46.75 Neigh | 0.17734 | 0.17734 | 0.17734 | 0.0 | 37.56 Comm | 0.028655 | 0.028655 | 0.028655 | 0.0 | 6.07 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.14 Other | | 0.04463 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 762 Dangerous builds = 738 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185455 -235.19437 -235.19437 -254.59703 -204.49073 -219.68474 -339.61563 -235.19437 0 185500 -235.19589 -235.19589 4.5312745 0.30898627 0.093782341 13.191055 -235.19589 0 185600 -235.19599 -235.19599 -8.0554985 -5.5936773 -15.341013 -3.2318056 -235.19599 0 185700 -235.196 -235.196 0.062093352 -0.17403206 -0.072972321 0.43328443 -235.196 0 185800 -235.196 -235.196 0.013799378 -0.013227101 0.022680106 0.031945129 -235.196 0 185900 -235.196 -235.196 -0.0025789834 -0.0066429533 -0.023676059 0.022582062 -235.196 0 185965 -235.196 -235.196 -0.0031226241 -0.0034629254 -0.0029851829 -0.0029197641 -235.196 0 Loop time of 0.325906 on 1 procs for 510 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194371222 -235.195997461 -235.195997461 Force two-norm initial, final = 0.978105 1.18571e-05 Force max component initial, final = 0.730375 7.44503e-06 Final line search alpha, max atom move = 1 7.44503e-06 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23761 | 0.23761 | 0.23761 | 0.0 | 72.91 Neigh | 0.023364 | 0.023364 | 0.023364 | 0.0 | 7.17 Comm | 0.010348 | 0.010348 | 0.010348 | 0.0 | 3.18 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.15 Other | | 0.054 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 104 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185965 -235.19139 -235.19139 -264.45238 -203.58418 -229.86386 -359.90909 -235.19139 0 186000 -235.19239 -235.19239 33.985341 18.778024 17.798864 65.379136 -235.19239 0 186100 -235.19291 -235.19291 -16.611593 -20.545856 -20.907737 -8.381187 -235.19291 0 186200 -235.19308 -235.19308 -4.1087204 0.14048328 0.43153778 -12.898182 -235.19308 0 186300 -235.19315 -235.19315 7.3818299 4.6314118 4.4785992 13.035479 -235.19315 0 186400 -235.19336 -235.19336 10.284735 13.088706 11.261801 6.5036964 -235.19336 0 186500 -235.19339 -235.19339 0.0048616491 0.013096468 0.034495599 -0.033007119 -235.19339 0 186600 -235.19339 -235.19339 0.29596327 0.66732505 0.10303244 0.11753231 -235.19339 0 186700 -235.19339 -235.19339 -0.4446221 -0.1485861 -0.642622 -0.54265819 -235.19339 0 186800 -235.19339 -235.19339 -0.00020016643 -0.00060079808 -0.0051038459 0.0051041446 -235.19339 0 186900 -235.19339 -235.19339 0.0033838953 0.010604826 0.0076871277 -0.008140268 -235.19339 0 186919 -235.19339 -235.19339 -0.0030460571 -0.0010669285 -0.0023550826 -0.0057161601 -235.19339 0 Loop time of 1.04187 on 1 procs for 954 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191389667 -235.193390546 -235.193390546 Force two-norm initial, final = 1.02077 1.61543e-05 Force max component initial, final = 0.773767 1.22881e-05 Final line search alpha, max atom move = 1 1.22881e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50847 | 0.50847 | 0.50847 | 0.0 | 48.80 Neigh | 0.35958 | 0.35958 | 0.35958 | 0.0 | 34.51 Comm | 0.052972 | 0.052972 | 0.052972 | 0.0 | 5.08 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.09 Other | | 0.1198 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 838 Dangerous builds = 801 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186919 -235.19048 -235.19048 -277.81335 -201.39927 -229.60652 -402.43426 -235.19048 0 187000 -235.19249 -235.19249 -37.840146 -46.191769 -47.011412 -20.317257 -235.19249 0 187100 -235.19327 -235.19327 -9.1309569 -0.50755208 -0.20025961 -26.685059 -235.19327 0 187200 -235.19357 -235.19357 11.996296 6.9565523 6.9508406 22.081496 -235.19357 0 187300 -235.19399 -235.19399 -3.6530812 1.8990437 2.2382062 -15.096493 -235.19399 0 187400 -235.19413 -235.19413 0.70016504 10.002856 1.1876754 -9.0900358 -235.19413 0 187500 -235.19417 -235.19417 -0.25196027 -0.041898292 -1.0075829 0.29360039 -235.19417 0 187600 -235.19417 -235.19417 0.40265445 0.27646817 0.314955 0.61654018 -235.19417 0 187700 -235.19417 -235.19417 -0.019849863 -0.00022029046 -0.070907028 0.011577728 -235.19417 0 187800 -235.19417 -235.19417 0.0082382267 0.0058874174 0.0090148263 0.0098124364 -235.19417 0 187812 -235.19417 -235.19417 -0.011870788 -0.009277464 -0.012908694 -0.013426205 -235.19417 0 Loop time of 0.803946 on 1 procs for 893 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190476684 -235.194169969 -235.194169969 Force two-norm initial, final = 1.09105 4.51497e-05 Force max component initial, final = 0.864888 2.88563e-05 Final line search alpha, max atom move = 1 2.88563e-05 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36927 | 0.36927 | 0.36927 | 0.0 | 45.93 Neigh | 0.32366 | 0.32366 | 0.32366 | 0.0 | 40.26 Comm | 0.041878 | 0.041878 | 0.041878 | 0.0 | 5.21 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.11 Other | | 0.06805 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 849 Dangerous builds = 780 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187812 -235.20334 -235.20334 -300.57023 -195.57961 -224.93435 -481.19673 -235.20334 0 187900 -235.2075 -235.2075 -20.759906 -45.537698 -48.261125 31.519104 -235.2075 0 188000 -235.20896 -235.20896 20.346746 27.944715 29.05752 4.0380021 -235.20896 0 188100 -235.2095 -235.2095 -18.598292 -16.893771 -16.924611 -21.976495 -235.2095 0 188200 -235.21019 -235.21019 -7.7454882 -6.9414355 -7.0739605 -9.2210687 -235.21019 0 188300 -235.21024 -235.21024 -1.9130999 -4.6714427 -4.9459497 3.8780927 -235.21024 0 188400 -235.21045 -235.21045 -4.3875731 -3.8313006 -3.8200042 -5.5114146 -235.21045 0 188500 -235.21051 -235.21051 -0.45599118 -0.53093049 -0.71228575 -0.12475729 -235.21051 0 188600 -235.21052 -235.21052 0.043073485 0.035127155 0.038792348 0.055300953 -235.21052 0 188700 -235.21052 -235.21052 -0.064047375 -0.057135925 -0.07414661 -0.06085959 -235.21052 0 188800 -235.21052 -235.21052 -0.011387931 -0.010738148 -0.031411604 0.0079859606 -235.21052 0 188900 -235.21052 -235.21052 -0.002606448 -0.0027225247 -0.0016002195 -0.0034965999 -235.21052 0 188916 -235.21052 -235.21052 0.0016889138 0.0010002151 0.0026257068 0.0014408194 -235.21052 0 Loop time of 0.589254 on 1 procs for 1104 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20334429 -235.210524 -235.210524 Force two-norm initial, final = 1.22536 6.81357e-06 Force max component initial, final = 1.03371 5.63685e-06 Final line search alpha, max atom move = 1 5.63685e-06 Iterations, force evaluations = 1104 2205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27399 | 0.27399 | 0.27399 | 0.0 | 46.50 Neigh | 0.22568 | 0.22568 | 0.22568 | 0.0 | 38.30 Comm | 0.035597 | 0.035597 | 0.035597 | 0.0 | 6.04 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.16 Other | | 0.0529 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 1098 Dangerous builds = 987 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188916 -235.23534 -235.23534 -242.12552 -124.53893 -181.87856 -419.95906 -235.23534 0 189000 -235.24049 -235.24049 -6.2242676 -5.4188574 -5.2730052 -7.9809404 -235.24049 0 189100 -235.24053 -235.24053 -2.3911575 -4.6153173 -5.2893384 2.7311833 -235.24053 0 189200 -235.24055 -235.24055 2.9218888 4.1192011 4.5147319 0.13173352 -235.24055 0 189300 -235.24081 -235.24081 1.8494313 -2.9876959 6.5334132 2.0025764 -235.24081 0 189400 -235.24084 -235.24084 -0.0047605706 0.012655779 -0.010570611 -0.01636688 -235.24084 0 189500 -235.24084 -235.24084 -0.18902561 -0.33407703 -0.12182039 -0.1111794 -235.24084 0 189600 -235.24084 -235.24084 -0.20152227 -0.13860098 -0.23508506 -0.23088078 -235.24084 0 189700 -235.24084 -235.24084 0.00074400712 0.00076636026 0.00071430801 0.00075135308 -235.24084 0 189780 -235.24084 -235.24084 0.00023602571 0.00028694652 0.00017373117 0.00024739944 -235.24084 0 Loop time of 0.450718 on 1 procs for 864 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.235344381 -235.240841661 -235.240841661 Force two-norm initial, final = 1.02744 8.94834e-07 Force max component initial, final = 0.901688 6.15641e-07 Final line search alpha, max atom move = 1 6.15641e-07 Iterations, force evaluations = 864 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25213 | 0.25213 | 0.25213 | 0.0 | 55.94 Neigh | 0.12025 | 0.12025 | 0.12025 | 0.0 | 26.68 Comm | 0.023837 | 0.023837 | 0.023837 | 0.0 | 5.29 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.16 Other | | 0.05364 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 604 Dangerous builds = 531 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189780 -235.27536 -235.27536 -243.0235 -115.3075 -178.93863 -434.82438 -235.27536 0 189800 -235.28111 -235.28111 -26.825765 -21.640784 -20.826019 -38.010493 -235.28111 0 189900 -235.28153 -235.28153 -4.2185615 -8.8814736 -11.712214 7.938003 -235.28153 0 190000 -235.28224 -235.28224 1.9026355 8.4944473 -2.912166 0.12562513 -235.28224 0 190100 -235.28236 -235.28236 -0.33624368 0.29459791 -1.0468316 -0.25649739 -235.28236 0 190200 -235.28237 -235.28237 0.42573471 0.31450905 0.67831426 0.28438081 -235.28237 0 190300 -235.28237 -235.28237 0.050243478 0.053546346 0.011579293 0.085604794 -235.28237 0 190400 -235.28237 -235.28237 0.022265073 0.026564103 0.017545508 0.022685608 -235.28237 0 190500 -235.28237 -235.28237 0.043436638 0.034707672 0.050250148 0.045352095 -235.28237 0 190600 -235.28237 -235.28237 0.0055204213 0.0043209683 0.0062672925 0.005973003 -235.28237 0 190700 -235.28237 -235.28237 0.00019126961 4.2226731e-05 0.00077187558 -0.00024029348 -235.28237 0 190795 -235.28237 -235.28237 -3.3194087e-05 0.00028582914 -0.00021643999 -0.00016897141 -235.28237 0 Loop time of 0.650579 on 1 procs for 1015 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.275363191 -235.282366165 -235.282366165 Force two-norm initial, final = 1.05081 8.64139e-07 Force max component initial, final = 0.933175 6.12861e-07 Final line search alpha, max atom move = 1 6.12861e-07 Iterations, force evaluations = 1015 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43263 | 0.43263 | 0.43263 | 0.0 | 66.50 Neigh | 0.11406 | 0.11406 | 0.11406 | 0.0 | 17.53 Comm | 0.035455 | 0.035455 | 0.035455 | 0.0 | 5.45 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.14 Other | | 0.06739 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 398 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190795 -235.32432 -235.32432 -200.94249 -80.220757 -142.54449 -380.06222 -235.32432 0 190800 -235.32624 -235.32624 -174.67298 -340.5058 38.919351 -222.4325 -235.32624 0 190900 -235.32939 -235.32939 1.3639596 -0.032184878 -1.3822571 5.506321 -235.32939 0 191000 -235.32946 -235.32946 0.58145303 2.1452274 0.13996766 -0.54083594 -235.32946 0 191100 -235.32948 -235.32948 3.8324493 3.3187579 2.4564969 5.7220931 -235.32948 0 191200 -235.32949 -235.32949 0.0087423234 0.015717243 -0.044509765 0.055019492 -235.32949 0 191300 -235.32949 -235.32949 -0.0026508359 -0.0015487826 -0.016246022 0.0098422968 -235.32949 0 191400 -235.32949 -235.32949 -0.052827212 -0.016739398 -0.061002814 -0.080739423 -235.32949 0 191500 -235.32949 -235.32949 0.037472971 0.035143582 0.048500663 0.02877467 -235.32949 0 191600 -235.32949 -235.32949 -0.0021194553 -0.0019495868 -0.0017272899 -0.0026814892 -235.32949 0 191673 -235.32949 -235.32949 -0.00065818997 -0.00039497184 -0.000396054 -0.0011835441 -235.32949 0 Loop time of 0.359224 on 1 procs for 878 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 = -235.324318101 -235.329485286 -235.329485286 Force two-norm initial, final = 0.898697 2.83002e-06 Force max component initial, final = 0.815236 2.53941e-06 Final line search alpha, max atom move = 1 2.53941e-06 Iterations, force evaluations = 878 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24654 | 0.24654 | 0.24654 | 0.0 | 68.63 Neigh | 0.049993 | 0.049993 | 0.049993 | 0.0 | 13.92 Comm | 0.017279 | 0.017279 | 0.017279 | 0.0 | 4.81 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.05 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.22 Other | | 0.04444 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 238 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 : 191673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191673 -235.37023 -235.37023 -160.09759 -69.979943 -92.784007 -317.52881 -235.37023 0 191700 -235.37345 -235.37345 15.800191 8.6775522 1.782083 36.940939 -235.37345 0 191800 -235.37399 -235.37399 -0.87182239 -0.71403047 -2.2415995 0.34016281 -235.37399 0 191900 -235.37404 -235.37404 -6.5489168 -5.2798453 -9.478548 -4.8883572 -235.37404 0 192000 -235.37405 -235.37405 -0.1111986 0.050537777 -0.0033126274 -0.38082096 -235.37405 0 192100 -235.37405 -235.37405 0.075463023 0.063104014 0.084424466 0.078860589 -235.37405 0 192200 -235.37405 -235.37405 0.0021607519 0.0012859074 0.0015656451 0.0036307034 -235.37405 0 192279 -235.37405 -235.37405 7.3561627e-05 -7.8401698e-05 -0.00027963449 0.00057872107 -235.37405 0 Loop time of 0.444023 on 1 procs for 606 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.37023106 -235.37404623 -235.37404623 Force two-norm initial, final = 0.735203 1.57084e-06 Force max component initial, final = 0.680821 1.24125e-06 Final line search alpha, max atom move = 1 1.24125e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3117 | 0.3117 | 0.3117 | 0.0 | 70.20 Neigh | 0.059386 | 0.059386 | 0.059386 | 0.0 | 13.37 Comm | 0.02089 | 0.02089 | 0.02089 | 0.0 | 4.70 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.11 Other | | 0.05147 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 171 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 : 192279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192279 -235.4094 -235.4094 -129.34096 -89.813918 -31.793814 -266.41515 -235.4094 0 192300 -235.4106 -235.4106 -15.838489 -33.591868 -49.269033 35.345435 -235.4106 0 192400 -235.41222 -235.41222 20.425129 22.906592 25.840044 12.528753 -235.41222 0 192500 -235.41248 -235.41248 -10.2337 -8.2254564 -6.3648251 -16.110818 -235.41248 0 192600 -235.41257 -235.41257 -0.60431916 -2.784735 -5.1244918 6.0962693 -235.41257 0 192700 -235.41278 -235.41278 -0.3451551 0.11727674 0.62622761 -1.7789697 -235.41278 0 192800 -235.4128 -235.4128 0.9138233 0.85718244 0.39946259 1.4848249 -235.4128 0 192900 -235.4128 -235.4128 -0.20064501 -0.21233743 -0.22576854 -0.16382906 -235.4128 0 192946 -235.4128 -235.4128 -0.0065775846 -0.0040297449 -0.0019014576 -0.013801551 -235.4128 0 Loop time of 0.452053 on 1 procs for 667 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.409404253 -235.412796723 -235.412796723 Force two-norm initial, final = 0.617599 3.36192e-05 Force max component initial, final = 0.571037 2.95936e-05 Final line search alpha, max atom move = 1 2.95936e-05 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21341 | 0.21341 | 0.21341 | 0.0 | 47.21 Neigh | 0.1805 | 0.1805 | 0.1805 | 0.0 | 39.93 Comm | 0.022365 | 0.022365 | 0.022365 | 0.0 | 4.95 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.13 Other | | 0.03506 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 650 Dangerous builds = 567 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192946 -235.44082 -235.44082 -77.037439 -55.442605 17.840923 -193.51064 -235.44082 0 193000 -235.44292 -235.44292 -3.7530084 -9.6882464 -14.020636 12.449857 -235.44292 0 193100 -235.44302 -235.44302 2.4162552 3.1200438 3.6680935 0.46062812 -235.44302 0 193200 -235.44315 -235.44315 -1.3198614 -2.7574068 -1.0295358 -0.17264155 -235.44315 0 193300 -235.44318 -235.44318 0.071338699 -0.80187164 0.12610916 0.88977858 -235.44318 0 193400 -235.44318 -235.44318 0.066815755 -0.17290403 0.33731737 0.036033928 -235.44318 0 193500 -235.44318 -235.44318 0.058575756 0.14542446 0.13832951 -0.1080267 -235.44318 0 193600 -235.44318 -235.44318 0.0089355244 0.0092129483 -0.007866322 0.025459947 -235.44318 0 193700 -235.44318 -235.44318 -0.0066085506 -0.007871475 -0.0087667399 -0.003187437 -235.44318 0 193711 -235.44318 -235.44318 0.014568477 0.015408503 0.018960849 0.009336079 -235.44318 0 Loop time of 0.3194 on 1 procs for 765 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 = -235.440824987 -235.443180371 -235.443180371 Force two-norm initial, final = 0.443951 5.62782e-05 Force max component initial, final = 0.414667 4.06078e-05 Final line search alpha, max atom move = 1 4.06078e-05 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1795 | 0.1795 | 0.1795 | 0.0 | 56.20 Neigh | 0.087172 | 0.087172 | 0.087172 | 0.0 | 27.29 Comm | 0.017916 | 0.017916 | 0.017916 | 0.0 | 5.61 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.04 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.19 Other | | 0.03407 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 423 Dangerous builds = 391 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193711 -235.46097 -235.46097 -22.838048 -25.402816 51.680513 -94.791841 -235.46097 0 193800 -235.46171 -235.46171 5.367996 2.388025 1.321444 12.394519 -235.46171 0 193900 -235.46177 -235.46177 -2.6658814 -2.1718099 -2.7329517 -3.0928826 -235.46177 0 194000 -235.46177 -235.46177 0.0080517701 0.016874327 0.016482308 -0.0092013245 -235.46177 0 194100 -235.46177 -235.46177 -0.027400334 -0.027207417 -0.028873236 -0.02612035 -235.46177 0 194191 -235.46177 -235.46177 -0.00099945165 0.00044432695 -0.0011412474 -0.0023014345 -235.46177 0 Loop time of 0.393548 on 1 procs for 480 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.460965069 -235.461767294 -235.461767294 Force two-norm initial, final = 0.244613 9.26317e-06 Force max component initial, final = 0.203102 4.93288e-06 Final line search alpha, max atom move = 1 4.93288e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21297 | 0.21297 | 0.21297 | 0.0 | 54.12 Neigh | 0.11545 | 0.11545 | 0.11545 | 0.0 | 29.34 Comm | 0.028045 | 0.028045 | 0.028045 | 0.0 | 7.13 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.11 Other | | 0.03661 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 256 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194191 -235.46684 -235.46684 29.272466 -3.0778965 68.496517 22.398777 -235.46684 0 194200 -235.46687 -235.46687 -5.2563725 -3.6149377 -9.1921231 -2.9620566 -235.46687 0 194300 -235.46688 -235.46688 -0.029633232 -0.055862874 0.0034946214 -0.036531442 -235.46688 0 194400 -235.46688 -235.46688 -0.16226164 -0.10335961 -0.2139652 -0.16946012 -235.46688 0 194500 -235.46688 -235.46688 -0.010152399 0.017936008 0.024709343 -0.073102547 -235.46688 0 194600 -235.46688 -235.46688 -8.5842103e-05 -0.00027590477 0.00015212943 -0.00013375096 -235.46688 0 194615 -235.46688 -235.46688 -9.3605967e-06 -0.00089370839 0.00094467446 -7.9047861e-05 -235.46688 0 Loop time of 0.267625 on 1 procs for 424 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466840176 -235.466875298 -235.466875298 Force two-norm initial, final = 0.1546 3.42255e-06 Force max component initial, final = 0.14676 2.02349e-06 Final line search alpha, max atom move = 1 2.02349e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14964 | 0.14964 | 0.14964 | 0.0 | 55.91 Neigh | 0.026165 | 0.026165 | 0.026165 | 0.0 | 9.78 Comm | 0.040788 | 0.040788 | 0.040788 | 0.0 | 15.24 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.03 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.12 Other | | 0.05064 | | | 18.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 194615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194615 -235.4623 -235.4623 72.032705 20.994487 68.642687 126.46094 -235.4623 0 194700 -235.46319 -235.46319 -0.32534652 0.29361537 -0.70397655 -0.56567839 -235.46319 0 194800 -235.46321 -235.46321 -0.32304272 -0.23639122 -0.37487523 -0.35786172 -235.46321 0 194900 -235.46321 -235.46321 0.18726686 0.15862208 0.1643905 0.238788 -235.46321 0 195000 -235.46321 -235.46321 0.0006908564 0.0015591124 0.0018848568 -0.0013714 -235.46321 0 195100 -235.46321 -235.46321 -0.0045432098 -0.0036235061 -0.0052094958 -0.0047966273 -235.46321 0 195200 -235.46321 -235.46321 -1.5128728e-05 -3.9339058e-05 -2.1835165e-05 1.5788041e-05 -235.46321 0 195241 -235.46321 -235.46321 1.1933494e-05 0.00019574084 5.0331492e-05 -0.00021027185 -235.46321 0 Loop time of 0.448955 on 1 procs for 626 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462297507 -235.463209842 -235.463209842 Force two-norm initial, final = 0.316544 7.34557e-07 Force max component initial, final = 0.270973 4.50476e-07 Final line search alpha, max atom move = 1 4.50476e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35408 | 0.35408 | 0.35408 | 0.0 | 78.87 Neigh | 0.039473 | 0.039473 | 0.039473 | 0.0 | 8.79 Comm | 0.010316 | 0.010316 | 0.010316 | 0.0 | 2.30 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.11 Other | | 0.04448 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 195241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195241 -235.45303 -235.45303 14.055658 -6.2920103 -11.473179 59.932163 -235.45303 0 195300 -235.45329 -235.45329 -3.4044778 -8.6658196 -7.994206 6.4465922 -235.45329 0 195400 -235.45335 -235.45335 -1.6557253 -1.7330269 -1.4673835 -1.7667655 -235.45335 0 195500 -235.45336 -235.45336 -0.02175833 0.12184289 -0.13348838 -0.0536295 -235.45336 0 195600 -235.45336 -235.45336 -0.044475448 -0.046216265 -0.046480599 -0.04072948 -235.45336 0 195700 -235.45336 -235.45336 0.0021021486 -0.00099153636 0.0030023451 0.0042956371 -235.45336 0 195800 -235.45336 -235.45336 0.0047557244 -0.005842893 0.015610456 0.0044996098 -235.45336 0 195892 -235.45336 -235.45336 0.00097331949 0.0046034644 -0.00089399405 -0.00078951187 -235.45336 0 Loop time of 0.421563 on 1 procs for 651 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.453026464 -235.45335644 -235.45335644 Force two-norm initial, final = 0.136754 1.57137e-05 Force max component initial, final = 0.128438 9.8662e-06 Final line search alpha, max atom move = 1 9.8662e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17096 | 0.17096 | 0.17096 | 0.0 | 40.55 Neigh | 0.15002 | 0.15002 | 0.15002 | 0.0 | 35.59 Comm | 0.067088 | 0.067088 | 0.067088 | 0.0 | 15.91 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.14 Other | | 0.0328 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 294 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195892 -235.44433 -235.44433 91.300457 27.100668 73.956653 172.84405 -235.44433 0 195900 -235.44553 -235.44553 -23.963692 -13.268998 -37.976769 -20.645309 -235.44553 0 196000 -235.44574 -235.44574 -1.0125126 2.1047209 10.06271 -15.204969 -235.44574 0 196100 -235.44575 -235.44575 0.014834074 -0.00015601992 0.013389854 0.031268387 -235.44575 0 196200 -235.44575 -235.44575 0.039059559 0.03150605 0.094281288 -0.0086086601 -235.44575 0 196300 -235.44575 -235.44575 0.026436122 0.024936043 0.023006597 0.031365728 -235.44575 0 196400 -235.44575 -235.44575 0.0067901597 -0.0065876129 -0.0016512461 0.028609338 -235.44575 0 196500 -235.44575 -235.44575 0.008753119 -0.0010361494 0.0057342314 0.021561275 -235.44575 0 196600 -235.44575 -235.44575 0.0014779634 0.018313451 -0.061446243 0.047566682 -235.44575 0 196700 -235.44575 -235.44575 -0.00057502335 -0.0017331793 0.0040960213 -0.0040879121 -235.44575 0 196800 -235.44575 -235.44575 -0.00013391999 -0.00035644105 -0.0001009203 5.5601385e-05 -235.44575 0 196898 -235.44575 -235.44575 -1.3687432e-06 -1.34757e-06 -1.8674595e-06 -8.9119996e-07 -235.44575 0 Loop time of 0.34676 on 1 procs for 1006 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 = -235.444330755 -235.445749474 -235.445749474 Force two-norm initial, final = 0.414651 6.06236e-09 Force max component initial, final = 0.370416 4.00255e-09 Final line search alpha, max atom move = 1 4.00255e-09 Iterations, force evaluations = 1006 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25793 | 0.25793 | 0.25793 | 0.0 | 74.38 Neigh | 0.02436 | 0.02436 | 0.02436 | 0.0 | 7.02 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 4.54 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.04 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.24 Other | | 0.04773 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 126 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 : 196898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196898 -235.4319 -235.4319 37.992037 -29.095949 48.988655 94.083405 -235.4319 0 196900 -235.43197 -235.43197 0.61182635 -5.829928 6.7892001 0.87620688 -235.43197 0 197000 -235.43234 -235.43234 -0.35769226 -0.58771508 -0.44865656 -0.036705134 -235.43234 0 197100 -235.43235 -235.43235 0.037577869 -0.011682376 -0.018180528 0.14259651 -235.43235 0 197200 -235.43235 -235.43235 -0.15259816 -0.21792331 -0.087091714 -0.15277946 -235.43235 0 197284 -235.43235 -235.43235 0.0021859729 0.0074532157 -0.0091026034 0.0082073064 -235.43235 0 Loop time of 0.173326 on 1 procs for 386 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.431898231 -235.432347551 -235.432347551 Force two-norm initial, final = 0.240235 3.17751e-05 Force max component initial, final = 0.201658 1.95074e-05 Final line search alpha, max atom move = 1 1.95074e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10684 | 0.10684 | 0.10684 | 0.0 | 61.64 Neigh | 0.036177 | 0.036177 | 0.036177 | 0.0 | 20.87 Comm | 0.0090389 | 0.0090389 | 0.0090389 | 0.0 | 5.21 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.20 Other | | 0.02087 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 152 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 : 197284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197284 -235.41012 -235.41012 -7.9319717 -81.564698 23.595113 34.173669 -235.41012 0 197300 -235.41028 -235.41028 -1.6734859 -4.6561294 -1.513459 1.1491307 -235.41028 0 197400 -235.41028 -235.41028 -0.0088077125 -0.008547619 -0.05301817 0.035142652 -235.41028 0 197500 -235.41028 -235.41028 0.0014281552 -0.0012279657 -0.00093230907 0.0064447404 -235.41028 0 197600 -235.41028 -235.41028 0.00057187422 0.00055631679 0.00052370011 0.00063560575 -235.41028 0 197633 -235.41028 -235.41028 2.1943422e-05 5.8896657e-05 3.8257983e-05 -3.1324374e-05 -235.41028 0 Loop time of 0.216918 on 1 procs for 349 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.410122589 -235.410279802 -235.410279802 Force two-norm initial, final = 0.197716 2.46668e-07 Force max component initial, final = 0.174835 1.26308e-07 Final line search alpha, max atom move = 1 1.26308e-07 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17176 | 0.17176 | 0.17176 | 0.0 | 79.18 Neigh | 0.0057673 | 0.0057673 | 0.0057673 | 0.0 | 2.66 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 9.80 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.14 Other | | 0.01777 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 197633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197633 -235.37983 -235.37983 -15.817061 -91.254831 12.58597 31.217678 -235.37983 0 197700 -235.38002 -235.38002 -0.079949071 0.51685224 -0.88037928 0.12367982 -235.38002 0 197800 -235.38002 -235.38002 0.0026337054 0.0078468864 0.011889713 -0.011835483 -235.38002 0 197825 -235.38002 -235.38002 -0.011181985 -0.011602718 -0.0078010055 -0.014142233 -235.38002 0 Loop time of 0.162473 on 1 procs for 192 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.379834698 -235.380023824 -235.380023824 Force two-norm initial, final = 0.210395 4.83635e-05 Force max component initial, final = 0.1956 3.03058e-05 Final line search alpha, max atom move = 1 3.03058e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11132 | 0.11132 | 0.11132 | 0.0 | 68.52 Neigh | 0.018055 | 0.018055 | 0.018055 | 0.0 | 11.11 Comm | 0.024174 | 0.024174 | 0.024174 | 0.0 | 14.88 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.09 Other | | 0.008748 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 92 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197825 -235.34617 -235.34617 7.8991058 -53.717693 2.4821638 74.932846 -235.34617 0 197900 -235.34667 -235.34667 -11.164191 -4.7631111 -8.3754763 -20.353987 -235.34667 0 198000 -235.3467 -235.3467 -0.64642757 -0.36589548 -0.68591217 -0.88747506 -235.3467 0 198100 -235.3467 -235.3467 0.015415748 -0.025068562 -0.0014604945 0.072776302 -235.3467 0 198200 -235.3467 -235.3467 0.00016853009 0.0012463328 -0.00076213537 2.1392801e-05 -235.3467 0 198300 -235.3467 -235.3467 -2.5191723e-08 5.9550679e-07 8.1719406e-08 -7.5280137e-07 -235.3467 0 198367 -235.3467 -235.3467 -2.9564803e-09 -3.6169322e-09 -3.0533769e-09 -2.199132e-09 -235.3467 0 Loop time of 0.421311 on 1 procs for 542 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.346170029 -235.346697922 -235.346697922 Force two-norm initial, final = 0.204038 1.23507e-11 Force max component initial, final = 0.160608 7.75456e-12 Final line search alpha, max atom move = 1 7.75456e-12 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27675 | 0.27675 | 0.27675 | 0.0 | 65.69 Neigh | 0.060817 | 0.060817 | 0.060817 | 0.0 | 14.44 Comm | 0.010615 | 0.010615 | 0.010615 | 0.0 | 2.52 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.12 Other | | 0.07253 | | | 17.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 140 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 : 198367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198367 -235.31875 -235.31875 60.74642 37.306881 -5.286119 150.2185 -235.31875 0 198400 -235.31994 -235.31994 -37.082775 -26.544329 -32.424982 -52.279015 -235.31994 0 198500 -235.32051 -235.32051 -1.1474798 -2.5003245 -3.3227878 2.380673 -235.32051 0 198600 -235.32053 -235.32053 -0.10103217 0.01589402 -0.049343577 -0.26964695 -235.32053 0 198700 -235.32053 -235.32053 -0.24156583 -0.13917153 -0.35358927 -0.2319367 -235.32053 0 198800 -235.32053 -235.32053 -3.9843595e-05 0.019639347 -0.0047144085 -0.01504447 -235.32053 0 198853 -235.32053 -235.32053 -5.3165721e-05 -0.0021636654 0.0020848389 -8.0670727e-05 -235.32053 0 Loop time of 0.410732 on 1 procs for 486 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318753219 -235.320530708 -235.320530708 Force two-norm initial, final = 0.342393 6.96739e-06 Force max component initial, final = 0.32198 4.63683e-06 Final line search alpha, max atom move = 1 4.63683e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26701 | 0.26701 | 0.26701 | 0.0 | 65.01 Neigh | 0.073818 | 0.073818 | 0.073818 | 0.0 | 17.97 Comm | 0.024661 | 0.024661 | 0.024661 | 0.0 | 6.00 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.10 Other | | 0.04475 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 202 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198853 -235.309 -235.309 89.976747 104.45073 -5.5116933 170.9912 -235.309 0 198900 -235.31061 -235.31061 8.4599949 12.580593 10.820799 1.9785921 -235.31061 0 199000 -235.31091 -235.31091 -8.1746042 -7.0520461 -7.519146 -9.9526205 -235.31091 0 199100 -235.31098 -235.31098 -2.0664085 -7.3210271 -5.3797963 6.5015978 -235.31098 0 199200 -235.31108 -235.31108 4.9058403 9.3862558 7.7470595 -2.4157944 -235.31108 0 199300 -235.31114 -235.31114 2.9471526 2.5643757 3.1715955 3.1054866 -235.31114 0 199400 -235.31115 -235.31115 0.033964711 0.007466147 0.046783614 0.047644371 -235.31115 0 199500 -235.31115 -235.31115 -0.084503669 -0.10748817 -0.081794733 -0.064228102 -235.31115 0 199600 -235.31115 -235.31115 -0.00015654508 0.0026297148 -0.0012611742 -0.0018381758 -235.31115 0 199700 -235.31115 -235.31115 -0.00080465291 -0.00053812303 -0.0013080056 -0.00056783009 -235.31115 0 199800 -235.31115 -235.31115 -5.6563597e-06 -2.1534792e-06 -6.2887314e-06 -8.5268685e-06 -235.31115 0 199862 -235.31115 -235.31115 -2.6202437e-07 6.4540407e-08 -7.6454132e-07 -8.6072192e-08 -235.31115 0 Loop time of 0.927316 on 1 procs for 1009 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308995419 -235.31115033 -235.31115033 Force two-norm initial, final = 0.439348 1.83407e-09 Force max component initial, final = 0.366569 1.64061e-09 Final line search alpha, max atom move = 1 1.64061e-09 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54486 | 0.54486 | 0.54486 | 0.0 | 58.76 Neigh | 0.23916 | 0.23916 | 0.23916 | 0.0 | 25.79 Comm | 0.055249 | 0.055249 | 0.055249 | 0.0 | 5.96 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.09 Other | | 0.08699 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 653 Dangerous builds = 588 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199862 -235.31045 -235.31045 4.7349663 2.9352665 -3.5191544 14.788787 -235.31045 0 199900 -235.31046 -235.31046 -1.325912 0.10331843 -2.6203305 -1.4607239 -235.31046 0 200000 -235.31046 -235.31046 0.0017464128 0.0074427537 -0.0049324005 0.0027288851 -235.31046 0 200100 -235.31046 -235.31046 -0.00075430052 -0.0032849181 0.0024090922 -0.0013870757 -235.31046 0 200200 -235.31046 -235.31046 -2.3549173e-06 5.0901915e-06 1.0775384e-05 -2.2930327e-05 -235.31046 0 200230 -235.31046 -235.31046 8.6716466e-08 1.6122816e-07 9.1518215e-08 7.4030268e-09 -235.31046 0 Loop time of 0.107107 on 1 procs for 368 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.310446241 -235.310464542 -235.310464542 Force two-norm initial, final = 0.0344605 1.78817e-08 Force max component initial, final = 0.0317114 3.16896e-09 Final line search alpha, max atom move = 0.5 1.58448e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083467 | 0.083467 | 0.083467 | 0.0 | 77.93 Neigh | 0.0037022 | 0.0037022 | 0.0037022 | 0.0 | 3.46 Comm | 0.0047407 | 0.0047407 | 0.0047407 | 0.0 | 4.43 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.05 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.23 Other | | 0.01489 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 200230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200230 -235.3117 -235.3117 -12.859499 -12.468967 5.238236 -31.347766 -235.3117 0 200300 -235.31179 -235.31179 2.0918959 1.6969354 2.1109239 2.4678285 -235.31179 0 200400 -235.31179 -235.31179 -0.0086471312 -0.021383791 -0.048994997 0.044437394 -235.31179 0 200500 -235.31179 -235.31179 -0.0046531222 -0.013561506 0.002528418 -0.0029262783 -235.31179 0 200597 -235.31179 -235.31179 1.8263115e-06 1.2962378e-06 5.2315692e-06 -1.0488725e-06 -235.31179 0 Loop time of 0.140307 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.311699336 -235.311788406 -235.311788406 Force two-norm initial, final = 0.0755047 7.12434e-07 Force max component initial, final = 0.0672193 2.41703e-07 Final line search alpha, max atom move = 0.5 1.20851e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10396 | 0.10396 | 0.10396 | 0.0 | 74.09 Neigh | 0.0097623 | 0.0097623 | 0.0097623 | 0.0 | 6.96 Comm | 0.006439 | 0.006439 | 0.006439 | 0.0 | 4.59 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.03 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.24 Other | | 0.01977 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200597 -235.32221 -235.32221 -82.272322 -93.23792 11.323774 -164.90282 -235.32221 0 200600 -235.32238 -235.32238 -26.90089 -36.143797 -51.810849 7.251977 -235.32238 0 200700 -235.32409 -235.32409 13.790353 17.579329 15.584062 8.2076677 -235.32409 0 200800 -235.32433 -235.32433 -10.050174 -6.8978516 -8.545429 -14.707242 -235.32433 0 200900 -235.32441 -235.32441 -2.7817943 -6.8563835 -4.603264 3.1142645 -235.32441 0 201000 -235.32456 -235.32456 0.008407948 -0.11457059 1.4873865 -1.3475921 -235.32456 0 201100 -235.32459 -235.32459 0.014336941 0.013821657 -0.041405497 0.070594662 -235.32459 0 201200 -235.32459 -235.32459 0.18374009 0.19753003 0.27232965 0.081360593 -235.32459 0 201300 -235.32459 -235.32459 0.017772403 -0.019340415 -0.054217475 0.1268751 -235.32459 0 201400 -235.32459 -235.32459 0.0027166751 -0.025841261 -0.011090879 0.045082165 -235.32459 0 201500 -235.32459 -235.32459 -0.00029425533 0.0013259491 0.00056633745 -0.0027750526 -235.32459 0 201600 -235.32459 -235.32459 9.415159e-05 9.3772784e-06 3.8467802e-05 0.00023460969 -235.32459 0 201700 -235.32459 -235.32459 -9.3164406e-05 -8.8267853e-05 -9.0155813e-05 -0.00010106955 -235.32459 0 201800 -235.32459 -235.32459 2.5924866e-07 3.27725e-07 1.9118481e-07 2.5883616e-07 -235.32459 0 201885 -235.32459 -235.32459 -7.1583727e-09 -4.5380617e-09 -5.5715307e-09 -1.1365526e-08 -235.32459 0 Loop time of 0.584387 on 1 procs for 1288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322206486 -235.324586846 -235.324586846 Force two-norm initial, final = 0.416724 3.30278e-11 Force max component initial, final = 0.353589 2.43742e-11 Final line search alpha, max atom move = 1 2.43742e-11 Iterations, force evaluations = 1288 2575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34427 | 0.34427 | 0.34427 | 0.0 | 58.91 Neigh | 0.14065 | 0.14065 | 0.14065 | 0.0 | 24.07 Comm | 0.031347 | 0.031347 | 0.031347 | 0.0 | 5.36 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.04 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.19 Other | | 0.06678 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 644 Dangerous builds = 565 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201885 -235.35154 -235.35154 -54.678245 -30.067369 11.655124 -145.62249 -235.35154 0 201900 -235.35209 -235.35209 -33.032996 -81.56257 -52.982686 35.446267 -235.35209 0 202000 -235.35294 -235.35294 4.2741009 6.4917573 5.2385195 1.092026 -235.35294 0 202100 -235.35303 -235.35303 -6.1403142 -3.9742898 -5.1116897 -9.3349632 -235.35303 0 202200 -235.35313 -235.35313 1.3301306 1.9255005 1.4730152 0.59187594 -235.35313 0 202300 -235.35314 -235.35314 0.00086007915 0.099752423 -0.0682846 -0.028887586 -235.35314 0 202400 -235.35314 -235.35314 0.12718172 0.13668206 0.09570746 0.14915563 -235.35314 0 202500 -235.35314 -235.35314 0.028975523 0.14638254 -0.083414324 0.023958349 -235.35314 0 202600 -235.35314 -235.35314 7.3100095e-05 0.0021957946 0.0013618786 -0.003338373 -235.35314 0 202700 -235.35314 -235.35314 0.0001199891 -0.0018191775 -0.0016336034 0.0038127482 -235.35314 0 202716 -235.35314 -235.35314 -0.00010352263 -0.00016054195 -0.00016265716 1.2631217e-05 -235.35314 0 Loop time of 0.791051 on 1 procs for 831 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.351538101 -235.353142944 -235.353142944 Force two-norm initial, final = 0.33043 7.8878e-07 Force max component initial, final = 0.312168 3.48473e-07 Final line search alpha, max atom move = 1 3.48473e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45024 | 0.45024 | 0.45024 | 0.0 | 56.92 Neigh | 0.23181 | 0.23181 | 0.23181 | 0.0 | 29.30 Comm | 0.053475 | 0.053475 | 0.053475 | 0.0 | 6.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.09 Other | | 0.05464 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 492 Dangerous builds = 427 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202716 -235.38611 -235.38611 -6.1280446 56.50551 -5.3127535 -69.57689 -235.38611 0 202800 -235.38655 -235.38655 0.34014756 0.060412858 0.52485193 0.43517788 -235.38655 0 202900 -235.38655 -235.38655 -0.19215848 -0.055661488 -0.39988696 -0.120927 -235.38655 0 203000 -235.38655 -235.38655 -0.021630617 -0.035023594 0.0013214056 -0.031189662 -235.38655 0 203093 -235.38655 -235.38655 0.0046800084 0.0080627632 0.010758892 -0.0047816303 -235.38655 0 Loop time of 0.274413 on 1 procs for 377 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.386108064 -235.386554638 -235.386554638 Force two-norm initial, final = 0.198425 3.64253e-05 Force max component initial, final = 0.14913 2.30621e-05 Final line search alpha, max atom move = 1 2.30621e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23619 | 0.23619 | 0.23619 | 0.0 | 86.07 Neigh | 0.012785 | 0.012785 | 0.012785 | 0.0 | 4.66 Comm | 0.0064855 | 0.0064855 | 0.0064855 | 0.0 | 2.36 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.11 Other | | 0.01859 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 203093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203093 -235.41526 -235.41526 15.466823 90.132688 -15.273382 -28.458839 -235.41526 0 203100 -235.41534 -235.41534 14.985969 17.140611 17.893148 9.9241485 -235.41534 0 203200 -235.41543 -235.41543 -0.22347936 -0.40105918 -0.046168465 -0.22321042 -235.41543 0 203300 -235.41543 -235.41543 -0.041372093 -0.056584579 -0.019458622 -0.048073079 -235.41543 0 203400 -235.41543 -235.41543 -0.080387591 -0.15436579 -0.01115011 -0.075646871 -235.41543 0 203500 -235.41543 -235.41543 0.017410132 0.0096375793 0.011764583 0.030828234 -235.41543 0 203600 -235.41543 -235.41543 0.0006362797 0.0021029211 0.001493019 -0.001687101 -235.41543 0 203700 -235.41543 -235.41543 0.010150989 0.0095479259 0.0095456981 0.011359344 -235.41543 0 203800 -235.41543 -235.41543 2.5761582e-05 -5.4407376e-05 -0.00048951192 0.00062120404 -235.41543 0 203900 -235.41543 -235.41543 -0.00020689992 -0.00022412461 -0.00021466874 -0.00018190641 -235.41543 0 203959 -235.41543 -235.41543 2.289195e-06 3.6365631e-06 3.1831885e-06 4.7833238e-08 -235.41543 0 Loop time of 0.632419 on 1 procs for 866 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415264345 -235.415430501 -235.415430501 Force two-norm initial, final = 0.206807 1.04296e-08 Force max component initial, final = 0.193187 7.79066e-09 Final line search alpha, max atom move = 1 7.79066e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50722 | 0.50722 | 0.50722 | 0.0 | 80.20 Neigh | 0.023144 | 0.023144 | 0.023144 | 0.0 | 3.66 Comm | 0.026292 | 0.026292 | 0.026292 | 0.0 | 4.16 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.13 Other | | 0.07479 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 50 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 : 203959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203959 -235.43551 -235.43551 0.43699745 71.330312 -29.447193 -40.572127 -235.43551 0 204000 -235.43565 -235.43565 4.3761727 6.7409749 6.1285633 0.25897985 -235.43565 0 204100 -235.43568 -235.43568 0.20988613 0.014415788 0.34120911 0.27403349 -235.43568 0 204200 -235.43568 -235.43568 0.034173096 -0.047241664 0.094781947 0.054979004 -235.43568 0 204300 -235.43568 -235.43568 0.052680511 0.0072158945 0.031219133 0.11960651 -235.43568 0 204400 -235.43568 -235.43568 -0.053841206 -0.056924902 -0.043419384 -0.061179333 -235.43568 0 204500 -235.43568 -235.43568 -0.0009304558 -0.00073549425 -0.0012968693 -0.00075900384 -235.43568 0 204600 -235.43568 -235.43568 -0.0024899226 -0.0024433764 -0.0025638387 -0.0024625526 -235.43568 0 204700 -235.43568 -235.43568 -2.2142039e-06 -0.00025670312 0.0002075033 4.2557202e-05 -235.43568 0 204702 -235.43568 -235.43568 8.9404989e-06 3.000141e-05 -1.1655689e-05 8.4757749e-06 -235.43568 0 Loop time of 0.287287 on 1 procs for 743 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.435508091 -235.435678492 -235.435678492 Force two-norm initial, final = 0.188584 3.13616e-07 Force max component initial, final = 0.152894 7.11637e-08 Final line search alpha, max atom move = 1 7.11637e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20015 | 0.20015 | 0.20015 | 0.0 | 69.67 Neigh | 0.03347 | 0.03347 | 0.03347 | 0.0 | 11.65 Comm | 0.014197 | 0.014197 | 0.014197 | 0.0 | 4.94 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.05 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.22 Other | | 0.03869 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 162 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 : 204702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204702 -235.44709 -235.44709 -46.220776 16.082167 -55.21289 -99.531605 -235.44709 0 204800 -235.44761 -235.44761 0.87356435 1.1554581 1.1661109 0.29912402 -235.44761 0 204900 -235.44761 -235.44761 -0.34534491 -0.64217802 -0.43778775 0.043931042 -235.44761 0 205000 -235.44761 -235.44761 -0.092258673 -0.13934634 0.025918794 -0.16334847 -235.44761 0 205100 -235.44761 -235.44761 0.12232766 0.24378695 0.074996026 0.048200002 -235.44761 0 205200 -235.44761 -235.44761 0.0029981329 0.00041408332 0.0012215897 0.0073587256 -235.44761 0 205300 -235.44761 -235.44761 0.012001254 0.01471617 0.011457454 0.0098301397 -235.44761 0 205400 -235.44761 -235.44761 0.0075915177 0.011060168 0.0076306331 0.0040837517 -235.44761 0 205456 -235.44761 -235.44761 7.3510226e-05 0.0020861889 -0.00086286355 -0.0010027947 -235.44761 0 Loop time of 0.300631 on 1 procs for 754 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.447091782 -235.447612477 -235.447612477 Force two-norm initial, final = 0.250672 7.23121e-06 Force max component initial, final = 0.213346 4.46981e-06 Final line search alpha, max atom move = 1 4.46981e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23968 | 0.23968 | 0.23968 | 0.0 | 79.73 Neigh | 0.012712 | 0.012712 | 0.012712 | 0.0 | 4.23 Comm | 0.011449 | 0.011449 | 0.011449 | 0.0 | 3.81 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.19 Other | | 0.03609 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205456 -235.4531 -235.4531 -94.166715 -36.328352 -79.576412 -166.59538 -235.4531 0 205500 -235.45449 -235.45449 12.134291 8.7572709 9.8754317 17.77017 -235.45449 0 205600 -235.45454 -235.45454 0.18567451 0.18028415 0.043274087 0.33346529 -235.45454 0 205700 -235.45454 -235.45454 -0.078023516 0.010904269 -0.19705913 -0.047915687 -235.45454 0 205800 -235.45454 -235.45454 -0.032835172 -0.017052095 -0.030119402 -0.05133402 -235.45454 0 205900 -235.45454 -235.45454 -0.017086117 -0.030119923 -0.014494027 -0.0066444016 -235.45454 0 206000 -235.45454 -235.45454 0.017970916 0.016324937 0.023714734 0.013873078 -235.45454 0 206100 -235.45454 -235.45454 -0.0092876663 -0.0072920295 -0.026270166 0.0056991965 -235.45454 0 206200 -235.45454 -235.45454 -0.00049212222 -0.00057152193 -0.0004314296 -0.00047341512 -235.45454 0 206266 -235.45454 -235.45454 1.3566733e-05 -2.0833316e-05 2.2505871e-05 3.9027643e-05 -235.45454 0 Loop time of 0.586234 on 1 procs for 810 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.453101303 -235.454539092 -235.454539092 Force two-norm initial, final = 0.40972 6.37071e-07 Force max component initial, final = 0.357072 1.35133e-07 Final line search alpha, max atom move = 0.5 6.75665e-08 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44941 | 0.44941 | 0.44941 | 0.0 | 76.66 Neigh | 0.033415 | 0.033415 | 0.033415 | 0.0 | 5.70 Comm | 0.038224 | 0.038224 | 0.038224 | 0.0 | 6.52 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.12 Other | | 0.06437 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206266 -235.45689 -235.45689 -100.99208 -44.840517 -87.779378 -170.35636 -235.45689 0 206300 -235.45822 -235.45822 -2.0337744 7.8529199 8.5563996 -22.510643 -235.45822 0 206400 -235.45828 -235.45828 -0.68846993 -0.47797065 -1.2961698 -0.29126938 -235.45828 0 206500 -235.45829 -235.45829 -0.002079091 0.020810705 0.0064846214 -0.033532599 -235.45829 0 206600 -235.45829 -235.45829 -0.0041256714 -0.018160693 -0.048941725 0.054725404 -235.45829 0 206700 -235.45829 -235.45829 0.012386413 0.014799508 0.018177086 0.0041826432 -235.45829 0 206800 -235.45829 -235.45829 0.00043786777 0.0020279427 0.0036732956 -0.004387635 -235.45829 0 206810 -235.45829 -235.45829 -0.0036964819 -0.006554905 -0.0074712069 0.0029366661 -235.45829 0 Loop time of 0.454852 on 1 procs for 544 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.45689037 -235.458290399 -235.458290399 Force two-norm initial, final = 0.427997 2.25354e-05 Force max component initial, final = 0.36507 1.6009e-05 Final line search alpha, max atom move = 1 1.6009e-05 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27646 | 0.27646 | 0.27646 | 0.0 | 60.78 Neigh | 0.074017 | 0.074017 | 0.074017 | 0.0 | 16.27 Comm | 0.010899 | 0.010899 | 0.010899 | 0.0 | 2.40 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.11 Other | | 0.09289 | | | 20.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 130 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206810 -235.45227 -235.45227 -49.927535 -10.094318 -84.227818 -55.460471 -235.45227 0 206900 -235.45237 -235.45237 -0.078848239 0.16847855 -0.27749824 -0.12752503 -235.45237 0 207000 -235.45237 -235.45237 0.0026236984 0.029264078 -0.015821444 -0.0055715388 -235.45237 0 207100 -235.45237 -235.45237 -0.00013869078 -0.0049683456 -0.00339073 0.0079430032 -235.45237 0 207200 -235.45237 -235.45237 -0.022987443 -0.027755643 -0.02396255 -0.017244137 -235.45237 0 207300 -235.45237 -235.45237 0.00080226324 0.0007501275 0.0015617993 9.4862963e-05 -235.45237 0 207345 -235.45237 -235.45237 -0.00060127944 -0.0005270768 -0.00083611585 -0.00044064567 -235.45237 0 Loop time of 0.36256 on 1 procs for 535 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.45226758 -235.452367677 -235.452367677 Force two-norm initial, final = 0.217665 2.3271e-06 Force max component initial, final = 0.180466 1.7919e-06 Final line search alpha, max atom move = 1 1.7919e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32465 | 0.32465 | 0.32465 | 0.0 | 89.54 Neigh | 0.0024831 | 0.0024831 | 0.0024831 | 0.0 | 0.68 Comm | 0.0079825 | 0.0079825 | 0.0079825 | 0.0 | 2.20 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.13 Other | | 0.02689 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 207345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207345 -235.43062 -235.43062 11.700841 18.047666 -65.495129 82.549985 -235.43062 0 207400 -235.43118 -235.43118 -1.1192605 -2.1785245 -3.2224129 2.0431558 -235.43118 0 207500 -235.4312 -235.4312 0.11633521 0.10473873 0.099031085 0.14523581 -235.4312 0 207600 -235.4312 -235.4312 -0.044061968 0.0066541975 0.014663596 -0.1535037 -235.4312 0 207700 -235.4312 -235.4312 0.00021124856 3.9351968e-05 0.000562851 3.1542712e-05 -235.4312 0 207800 -235.4312 -235.4312 9.076556e-06 -0.00029850336 0.0012295472 -0.00090381419 -235.4312 0 207900 -235.4312 -235.4312 0.00012307577 0.00060338909 0.00075939119 -0.00099355296 -235.4312 0 207988 -235.4312 -235.4312 0.0006570945 0.00067627695 0.00069531607 0.0005996905 -235.4312 0 Loop time of 0.462609 on 1 procs for 643 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.430619182 -235.431195574 -235.431195574 Force two-norm initial, final = 0.235282 2.53353e-06 Force max component initial, final = 0.176852 1.49027e-06 Final line search alpha, max atom move = 1 1.49027e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35142 | 0.35142 | 0.35142 | 0.0 | 75.96 Neigh | 0.020371 | 0.020371 | 0.020371 | 0.0 | 4.40 Comm | 0.026916 | 0.026916 | 0.026916 | 0.0 | 5.82 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.12 Other | | 0.06325 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 94 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207988 -235.39424 -235.39424 83.751038 49.906744 -25.010775 226.35714 -235.39424 0 208000 -235.39668 -235.39668 39.975884 20.398884 61.130643 38.398126 -235.39668 0 208100 -235.39705 -235.39705 -2.524017 4.2852489 -9.4273181 -2.4299817 -235.39705 0 208200 -235.39707 -235.39707 -0.89101276 -0.38110448 -1.2419799 -1.0499539 -235.39707 0 208300 -235.39707 -235.39707 -0.41741818 -0.38258494 -0.46391515 -0.40575446 -235.39707 0 208400 -235.39707 -235.39707 0.00075696736 0.0027860811 0.00059908777 -0.0011142668 -235.39707 0 208500 -235.39707 -235.39707 -0.010199516 -0.0092643819 -0.0078939796 -0.013440188 -235.39707 0 208600 -235.39707 -235.39707 -0.0043273512 -0.0014459443 -0.00648886 -0.0050472493 -235.39707 0 208609 -235.39707 -235.39707 0.00060388021 0.00026028185 0.0012552595 0.00029609924 -235.39707 0 Loop time of 0.483896 on 1 procs for 621 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394236064 -235.397071591 -235.397071591 Force two-norm initial, final = 0.51333 3.63308e-06 Force max component initial, final = 0.484933 2.69068e-06 Final line search alpha, max atom move = 1 2.69068e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32814 | 0.32814 | 0.32814 | 0.0 | 67.81 Neigh | 0.056227 | 0.056227 | 0.056227 | 0.0 | 11.62 Comm | 0.031138 | 0.031138 | 0.031138 | 0.0 | 6.43 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.12 Other | | 0.06771 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 95 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 : 208609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208609 -235.35193 -235.35193 154.43145 84.79307 40.603779 337.89751 -235.35193 0 208700 -235.35694 -235.35694 -7.0428119 -13.153383 -15.624058 7.6490044 -235.35694 0 208800 -235.357 -235.357 3.2800178 3.2237537 3.1501293 3.4661703 -235.357 0 208900 -235.35701 -235.35701 0.15174689 0.10440014 0.19141752 0.15942302 -235.35701 0 209000 -235.35701 -235.35701 -0.090480848 -0.033810963 -0.19170143 -0.045930153 -235.35701 0 209100 -235.35701 -235.35701 -0.0027936487 -0.020889645 0.028872776 -0.016364078 -235.35701 0 209200 -235.35701 -235.35701 0.017687774 0.018844972 0.010348232 0.023870118 -235.35701 0 209300 -235.35701 -235.35701 -0.054110371 -0.065647127 -0.052723469 -0.043960518 -235.35701 0 209322 -235.35701 -235.35701 0.000743743 0.0041561813 -6.592558e-05 -0.0018590267 -235.35701 0 Loop time of 0.565094 on 1 procs for 713 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.351931623 -235.357014973 -235.357014973 Force two-norm initial, final = 0.767288 1.58494e-05 Force max component initial, final = 0.723985 8.9091e-06 Final line search alpha, max atom move = 1 8.9091e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37712 | 0.37712 | 0.37712 | 0.0 | 66.74 Neigh | 0.082713 | 0.082713 | 0.082713 | 0.0 | 14.64 Comm | 0.043849 | 0.043849 | 0.043849 | 0.0 | 7.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.12 Other | | 0.0606 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 177 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 : 209322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209322 -235.31052 -235.31052 200.71151 86.62579 116.95246 398.55627 -235.31052 0 209400 -235.31598 -235.31598 -2.2780316 -5.0652025 -7.4223833 5.6534912 -235.31598 0 209500 -235.31618 -235.31618 -2.8388216 -1.8522258 -2.5578223 -4.1064167 -235.31618 0 209600 -235.31619 -235.31619 0.19820361 0.28147939 0.085025214 0.22810622 -235.31619 0 209700 -235.31619 -235.31619 0.032823312 -0.066355503 0.069210368 0.095615072 -235.31619 0 209800 -235.31619 -235.31619 -0.0053343217 -0.024259929 0.0070877747 0.0011691889 -235.31619 0 209811 -235.31619 -235.31619 -0.0017992642 0.0053893259 -0.002116946 -0.0086701724 -235.31619 0 Loop time of 0.403974 on 1 procs for 489 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.310519299 -235.316192093 -235.316192093 Force two-norm initial, final = 0.923476 2.42656e-05 Force max component initial, final = 0.854239 1.85774e-05 Final line search alpha, max atom move = 1 1.85774e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24097 | 0.24097 | 0.24097 | 0.0 | 59.65 Neigh | 0.11621 | 0.11621 | 0.11621 | 0.0 | 28.77 Comm | 0.010413 | 0.010413 | 0.010413 | 0.0 | 2.58 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.11 Other | | 0.03585 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 210 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209811 -235.27118 -235.27118 232.45853 103.38557 158.79417 435.19583 -235.27118 0 209900 -235.27717 -235.27717 5.6523922 4.4298768 3.9277433 8.5995563 -235.27717 0 210000 -235.27722 -235.27722 -5.6336053 -7.5135909 -8.4633984 -0.92382666 -235.27722 0 210100 -235.2775 -235.2775 -0.37518117 -0.80287542 -0.40683891 0.084170811 -235.2775 0 210200 -235.27753 -235.27753 1.0887601 0.9907165 1.2297623 1.0458016 -235.27753 0 210300 -235.27754 -235.27754 -0.29189736 -0.28132543 -0.21497838 -0.37938828 -235.27754 0 210400 -235.27754 -235.27754 -0.03174926 0.027103105 -0.064127842 -0.058223041 -235.27754 0 210500 -235.27754 -235.27754 -0.05048779 -0.067305911 -0.037345256 -0.046812202 -235.27754 0 210600 -235.27754 -235.27754 0.00029190981 0.0032593812 -0.0024592607 7.5608851e-05 -235.27754 0 210700 -235.27754 -235.27754 5.1827906e-06 -1.868591e-05 0.00015361723 -0.00011938295 -235.27754 0 210800 -235.27754 -235.27754 1.247391e-05 1.5751034e-05 1.0386119e-05 1.1284578e-05 -235.27754 0 210900 -235.27754 -235.27754 -2.3690912e-07 -3.6032872e-07 -2.7432806e-07 -7.6070585e-08 -235.27754 0 210912 -235.27754 -235.27754 3.5516369e-08 5.9515574e-08 2.5963242e-08 2.107029e-08 -235.27754 0 Loop time of 0.956006 on 1 procs for 1101 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.271183394 -235.277536293 -235.277536293 Force two-norm initial, final = 1.03159 1.89898e-10 Force max component initial, final = 0.933159 1.27731e-10 Final line search alpha, max atom move = 1 1.27731e-10 Iterations, force evaluations = 1101 2201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49639 | 0.49639 | 0.49639 | 0.0 | 51.92 Neigh | 0.23093 | 0.23093 | 0.23093 | 0.0 | 24.16 Comm | 0.069526 | 0.069526 | 0.069526 | 0.0 | 7.27 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.013126 | 0.013126 | 0.013126 | 0.0 | 1.37 Other | | 0.1458 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 484 Dangerous builds = 435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210912 -235.23823 -235.23823 242.31611 114.14679 174.02745 438.77407 -235.23823 0 211000 -235.2435 -235.2435 -6.277051 -8.2264401 -8.6923076 -1.9124054 -235.2435 0 211100 -235.24368 -235.24368 -7.5626314 -1.8600977 -2.0439996 -18.783797 -235.24368 0 211200 -235.24372 -235.24372 3.1392484 -2.5119025 5.6829848 6.246663 -235.24372 0 211300 -235.24372 -235.24372 -0.30398968 -0.24349815 -0.42482426 -0.24364661 -235.24372 0 211400 -235.24372 -235.24372 0.068782194 0.14900327 0.039701036 0.017642278 -235.24372 0 211500 -235.24372 -235.24372 2.5615653e-05 -0.0010797941 -0.00015617202 0.0013128131 -235.24372 0 211600 -235.24372 -235.24372 0.0013793161 0.0012432613 0.0014501378 0.0014445491 -235.24372 0 211700 -235.24372 -235.24372 -0.0001467568 -0.00013952378 -0.00014033202 -0.00016041459 -235.24372 0 211800 -235.24372 -235.24372 2.8862208e-05 3.2805946e-05 3.3602707e-05 2.0177971e-05 -235.24372 0 211900 -235.24372 -235.24372 -2.3082316e-06 -3.2574691e-06 -3.4600927e-06 -2.0713291e-07 -235.24372 0 212000 -235.24372 -235.24372 2.6259232e-07 -4.9257533e-07 -1.8466673e-06 3.1270196e-06 -235.24372 0 212038 -235.24372 -235.24372 4.2187787e-07 4.7060912e-07 5.8128799e-07 2.1373652e-07 -235.24372 0 Loop time of 0.939185 on 1 procs for 1126 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.238230919 -235.243719025 -235.243719025 Force two-norm initial, final = 1.05409 1.85462e-09 Force max component initial, final = 0.941277 1.24734e-09 Final line search alpha, max atom move = 1 1.24734e-09 Iterations, force evaluations = 1126 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64767 | 0.64767 | 0.64767 | 0.0 | 68.96 Neigh | 0.13835 | 0.13835 | 0.13835 | 0.0 | 14.73 Comm | 0.034365 | 0.034365 | 0.034365 | 0.0 | 3.66 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.11 Other | | 0.1176 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 267 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212038 -235.2089 -235.2089 239.47945 121.66901 172.28384 424.48549 -235.2089 0 212100 -235.21327 -235.21327 5.1326022 6.0791213 6.1326363 3.1860489 -235.21327 0 212200 -235.21344 -235.21344 1.7931986 2.5589408 1.461445 1.3592099 -235.21344 0 212300 -235.21345 -235.21345 -0.33715353 -0.36009972 -0.49128219 -0.16007868 -235.21345 0 212400 -235.21345 -235.21345 0.10595621 0.10323919 0.1086606 0.10596883 -235.21345 0 212500 -235.21345 -235.21345 -0.016196927 -0.0042552575 -0.022010086 -0.022325438 -235.21345 0 212600 -235.21345 -235.21345 0.0014634879 0.0027221859 0.0013422653 0.00032601265 -235.21345 0 212674 -235.21345 -235.21345 0.00074414759 0.0014884845 0.00021026476 0.00053369354 -235.21345 0 Loop time of 0.517079 on 1 procs for 636 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208902442 -235.213450522 -235.213450522 Force two-norm initial, final = 1.02706 3.43525e-06 Force max component initial, final = 0.911015 3.19669e-06 Final line search alpha, max atom move = 1 3.19669e-06 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33326 | 0.33326 | 0.33326 | 0.0 | 64.45 Neigh | 0.098447 | 0.098447 | 0.098447 | 0.0 | 19.04 Comm | 0.012583 | 0.012583 | 0.012583 | 0.0 | 2.43 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.11 Other | | 0.07211 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 170 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 : 212674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212674 -235.18763 -235.18763 312.74223 202.26059 216.01893 519.94718 -235.18763 0 212700 -235.19448 -235.19448 30.766522 22.835116 26.892577 42.571871 -235.19448 0 212800 -235.19464 -235.19464 5.5682731 3.1787216 3.2915844 10.234513 -235.19464 0 212900 -235.19486 -235.19486 -2.9686955 -9.9359513 -2.5942021 3.6240669 -235.19486 0 213000 -235.19498 -235.19498 -1.7498221 -1.2285372 -2.5068717 -1.5140574 -235.19498 0 213100 -235.19501 -235.19501 -0.1450575 -0.12646794 -0.26984936 -0.038855188 -235.19501 0 213200 -235.19501 -235.19501 -0.029994184 -0.022573751 -0.021437246 -0.045971556 -235.19501 0 213300 -235.19501 -235.19501 0.01203915 0.11252042 0.049208861 -0.12561183 -235.19501 0 213400 -235.19501 -235.19501 -0.0017139818 0.0040885738 0.045543311 -0.054773831 -235.19501 0 213500 -235.19501 -235.19501 0.010203484 0.010606498 0.011250888 0.0087530674 -235.19501 0 213529 -235.19501 -235.19501 0.0029502972 0.006766701 -0.0013157408 0.0033999314 -235.19501 0 Loop time of 0.817222 on 1 procs for 855 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.187628254 -235.195008794 -235.195008794 Force two-norm initial, final = 1.29653 1.8047e-05 Force max component initial, final = 1.11633 1.45363e-05 Final line search alpha, max atom move = 1 1.45363e-05 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45984 | 0.45984 | 0.45984 | 0.0 | 56.27 Neigh | 0.22209 | 0.22209 | 0.22209 | 0.0 | 27.18 Comm | 0.055305 | 0.055305 | 0.055305 | 0.0 | 6.77 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.09 Other | | 0.07907 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 536 Dangerous builds = 483 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213529 -235.1876 -235.1876 324.09447 239.78456 231.36104 501.13781 -235.1876 0 213600 -235.19292 -235.19292 -0.80537598 -0.54042429 -0.54394729 -1.3317564 -235.19292 0 213700 -235.19302 -235.19302 0.42962896 -0.0068958877 0.046401958 1.2493808 -235.19302 0 213800 -235.19304 -235.19304 0.0070315052 0.010471097 0.010539697 8.3721818e-05 -235.19304 0 213900 -235.19305 -235.19305 0.072380859 0.12717789 0.027410862 0.06255382 -235.19305 0 214000 -235.19305 -235.19305 -0.022273437 -0.029407025 -0.028142088 -0.0092711967 -235.19305 0 214100 -235.19305 -235.19305 -0.0036494845 -0.002382462 0.00237891 -0.010944901 -235.19305 0 214200 -235.19305 -235.19305 -0.00012263402 0.0010738318 -0.0025289027 0.0010871688 -235.19305 0 214247 -235.19305 -235.19305 1.5990205e-06 1.1097577e-05 -1.3862124e-05 7.5616083e-06 -235.19305 0 Loop time of 0.546937 on 1 procs for 718 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.187602469 -235.193045727 -235.193045727 Force two-norm initial, final = 1.30254 6.65313e-07 Force max component initial, final = 1.0765 1.73586e-07 Final line search alpha, max atom move = 0.5 8.67929e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32782 | 0.32782 | 0.32782 | 0.0 | 59.94 Neigh | 0.074562 | 0.074562 | 0.074562 | 0.0 | 13.63 Comm | 0.0624 | 0.0624 | 0.0624 | 0.0 | 11.41 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.11 Other | | 0.08144 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 195 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 : 214247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214247 -235.19364 -235.19364 254.33854 194.14743 211.33601 357.53217 -235.19364 0 214300 -235.19538 -235.19538 -17.844837 -25.451387 -25.604385 -2.4787385 -235.19538 0 214400 -235.19559 -235.19559 -0.2899693 -0.35215868 -0.13892442 -0.3788248 -235.19559 0 214500 -235.19561 -235.19561 0.3927373 0.41685025 -0.042843265 0.80420491 -235.19561 0 214600 -235.19562 -235.19562 -1.164861 -0.95670582 -1.3497351 -1.188142 -235.19562 0 214700 -235.19562 -235.19562 -0.079663465 -0.063751636 -0.062818012 -0.11242075 -235.19562 0 214800 -235.19562 -235.19562 -0.012319229 -0.024620173 -0.027292578 0.014955066 -235.19562 0 214900 -235.19562 -235.19562 -0.027703149 -0.04993569 -0.0076345865 -0.025539172 -235.19562 0 215000 -235.19562 -235.19562 8.9603824e-05 -0.00049458126 0.0010901572 -0.00032676451 -235.19562 0 215100 -235.19562 -235.19562 -0.0011609173 -0.0011614015 -0.00098620396 -0.0013351465 -235.19562 0 215194 -235.19562 -235.19562 -2.1121934e-06 -3.5150926e-05 3.095053e-05 -2.1361851e-06 -235.19562 0 Loop time of 0.564226 on 1 procs for 947 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19364044 -235.195615212 -235.195615212 Force two-norm initial, final = 0.989575 1.26983e-07 Force max component initial, final = 0.768362 7.55692e-08 Final line search alpha, max atom move = 1 7.55692e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3239 | 0.3239 | 0.3239 | 0.0 | 57.41 Neigh | 0.08614 | 0.08614 | 0.08614 | 0.0 | 15.27 Comm | 0.06182 | 0.06182 | 0.06182 | 0.0 | 10.96 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.16 Other | | 0.09131 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 214 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215194 -235.19702 -235.19702 233.45154 184.62906 194.57433 321.15122 -235.19702 0 215200 -235.19737 -235.19737 -41.119167 -88.652291 -92.999048 58.293837 -235.19737 0 215300 -235.19845 -235.19845 -0.63920374 0.92852094 0.93661444 -3.7827466 -235.19845 0 215400 -235.19852 -235.19852 0.67761553 -1.3821342 2.17184 1.2431408 -235.19852 0 215500 -235.19853 -235.19853 -0.022047288 -0.0065922434 -0.039961788 -0.019587833 -235.19853 0 215600 -235.19853 -235.19853 -0.22576861 -0.12528256 -0.36066691 -0.19135635 -235.19853 0 215700 -235.19853 -235.19853 0.003348843 0.010235522 0.025492547 -0.02568154 -235.19853 0 215800 -235.19853 -235.19853 -0.0010942698 -0.015627368 0.015844831 -0.0035002723 -235.19853 0 215900 -235.19853 -235.19853 0.00074701906 -0.00085950374 0.002766488 0.00033407292 -235.19853 0 216000 -235.19853 -235.19853 0.010908062 0.0076417246 0.014803178 0.010279283 -235.19853 0 216100 -235.19853 -235.19853 0.0096160406 0.01220771 0.0090481329 0.0075922789 -235.19853 0 216200 -235.19853 -235.19853 0.0017868682 0.0016754833 0.001876577 0.0018085442 -235.19853 0 216252 -235.19853 -235.19853 -2.1710285e-05 -1.2541578e-06 -4.1971055e-05 -2.1905641e-05 -235.19853 0 Loop time of 0.717304 on 1 procs for 1058 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.197021809 -235.198529125 -235.198529125 Force two-norm initial, final = 0.903245 1.86559e-06 Force max component initial, final = 0.690411 5.90826e-07 Final line search alpha, max atom move = 0.5 2.95413e-07 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50187 | 0.50187 | 0.50187 | 0.0 | 69.97 Neigh | 0.062937 | 0.062937 | 0.062937 | 0.0 | 8.77 Comm | 0.037488 | 0.037488 | 0.037488 | 0.0 | 5.23 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.03 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.15 Other | | 0.1137 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 248 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 : 216252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216252 -235.2002 -235.2002 195.03093 159.17467 161.25159 264.66653 -235.2002 0 216300 -235.20109 -235.20109 -6.2945151 -8.0826188 -8.0729958 -2.7279306 -235.20109 0 216400 -235.20119 -235.20119 -0.18528444 -0.24934263 -0.052357906 -0.25415277 -235.20119 0 216500 -235.20119 -235.20119 -0.057510603 0.059336428 -0.078323621 -0.15354462 -235.20119 0 216600 -235.20119 -235.20119 -0.070201854 -0.050347595 -0.024449688 -0.13580828 -235.20119 0 216700 -235.20119 -235.20119 -0.15132642 -0.26207975 -0.13209816 -0.059801362 -235.20119 0 216800 -235.20119 -235.20119 -0.030113917 -0.03690411 -0.028383971 -0.025053672 -235.20119 0 216900 -235.20119 -235.20119 -0.0068935656 -0.0091803034 -0.0043734064 -0.0071269871 -235.20119 0 216987 -235.20119 -235.20119 1.6646548e-06 -9.9341715e-06 -2.0375417e-06 1.6965678e-05 -235.20119 0 Loop time of 0.627397 on 1 procs for 735 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.200198511 -235.201194447 -235.201194447 Force two-norm initial, final = 0.752252 3.5437e-07 Force max component initial, final = 0.569155 9.05004e-08 Final line search alpha, max atom move = 0.5 4.52502e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47044 | 0.47044 | 0.47044 | 0.0 | 74.98 Neigh | 0.077368 | 0.077368 | 0.077368 | 0.0 | 12.33 Comm | 0.016048 | 0.016048 | 0.016048 | 0.0 | 2.56 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.11 Other | | 0.06272 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 230 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 : 216987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216987 -235.20256 -235.20256 132.35601 108.69671 109.59344 178.77789 -235.20256 0 217000 -235.20291 -235.20291 -24.903706 -25.143411 -24.683106 -24.884599 -235.20291 0 217100 -235.203 -235.203 1.2281543 3.005434 0.5996914 0.079337484 -235.203 0 217200 -235.203 -235.203 -0.37376246 -0.27865681 -0.53111932 -0.31151127 -235.203 0 217300 -235.203 -235.203 0.012323108 0.1967852 0.077159703 -0.23697558 -235.203 0 217400 -235.203 -235.203 0.00024719941 0.0003718782 -0.00024792884 0.00061764887 -235.203 0 217484 -235.203 -235.203 0.00017229341 0.00042295573 -0.00036430567 0.00045823019 -235.203 0 Loop time of 0.386786 on 1 procs for 497 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202561963 -235.203002699 -235.203002699 Force two-norm initial, final = 0.51005 1.64094e-06 Force max component initial, final = 0.384553 9.85739e-07 Final line search alpha, max atom move = 1 9.85739e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31394 | 0.31394 | 0.31394 | 0.0 | 81.17 Neigh | 0.031275 | 0.031275 | 0.031275 | 0.0 | 8.09 Comm | 0.0089006 | 0.0089006 | 0.0089006 | 0.0 | 2.30 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.11 Other | | 0.03215 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 98 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217484 -235.20372 -235.20372 59.566599 48.220237 50.150943 80.328617 -235.20372 0 217500 -235.20379 -235.20379 -5.9464789 -7.0481739 -7.8365846 -2.9546781 -235.20379 0 217600 -235.2038 -235.2038 0.49051392 0.026440694 -0.083276398 1.5283775 -235.2038 0 217700 -235.2038 -235.2038 -0.052999024 -0.0066793687 -0.11654273 -0.035774976 -235.2038 0 217800 -235.2038 -235.2038 -0.01775128 -0.060809715 0.014137986 -0.0065821111 -235.2038 0 217900 -235.2038 -235.2038 -0.037568611 -0.019999666 -0.055160988 -0.037545178 -235.2038 0 218000 -235.2038 -235.2038 -0.045460611 -0.03646023 -0.058134596 -0.041787007 -235.2038 0 218100 -235.2038 -235.2038 -0.0029887667 -0.0010611125 -0.0029147941 -0.0049903936 -235.2038 0 218200 -235.2038 -235.2038 0.0039719071 0.03734114 0.026262547 -0.051687965 -235.2038 0 218294 -235.2038 -235.2038 -0.0015987073 -0.0015922092 -0.0017786635 -0.0014252491 -235.2038 0 Loop time of 0.583964 on 1 procs for 810 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203720848 -235.203804842 -235.203804842 Force two-norm initial, final = 0.229457 6.0167e-06 Force max component initial, final = 0.172817 3.82677e-06 Final line search alpha, max atom move = 1 3.82677e-06 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47159 | 0.47159 | 0.47159 | 0.0 | 80.76 Neigh | 0.0089755 | 0.0089755 | 0.0089755 | 0.0 | 1.54 Comm | 0.020521 | 0.020521 | 0.020521 | 0.0 | 3.51 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.13 Other | | 0.08197 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218294 -235.2037 -235.2037 -7.8378455 -6.1522328 -6.7465562 -10.614747 -235.2037 0 218300 -235.2037 -235.2037 -1.7812629 -0.78243467 -0.66933809 -3.8920159 -235.2037 0 218400 -235.2037 -235.2037 -0.0098542849 -0.0109397 -0.0096048943 -0.00901826 -235.2037 0 218500 -235.2037 -235.2037 3.4032584e-05 0.0018367974 1.3007395e-05 -0.0017477071 -235.2037 0 218509 -235.2037 -235.2037 -0.0001913663 -0.0002900896 -2.958436e-05 -0.00025442494 -235.2037 0 Loop time of 0.142866 on 1 procs for 215 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203701201 -235.203702597 -235.203702597 Force two-norm initial, final = 0.0302242 1.6826e-06 Force max component initial, final = 0.0228381 6.24133e-07 Final line search alpha, max atom move = 1 6.24133e-07 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12845 | 0.12845 | 0.12845 | 0.0 | 89.91 Neigh | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.83 Comm | 0.0029685 | 0.0029685 | 0.0029685 | 0.0 | 2.08 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.05 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.12 Other | | 0.01002 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218509 -235.20248 -235.20248 -80.119778 -65.940144 -67.486211 -106.93298 -235.20248 0 218600 -235.20263 -235.20263 4.0876954 3.7198455 4.6370389 3.9062018 -235.20263 0 218700 -235.20263 -235.20263 0.035065058 0.031383633 0.029693429 0.044118112 -235.20263 0 218800 -235.20263 -235.20263 -0.024426668 -0.0077638447 -0.027942765 -0.037573393 -235.20263 0 218844 -235.20263 -235.20263 0.02767008 0.024496792 0.027898146 0.030615303 -235.20263 0 Loop time of 0.252278 on 1 procs for 335 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202482539 -235.202631518 -235.202631518 Force two-norm initial, final = 0.307916 0.000103705 Force max component initial, final = 0.230069 6.58664e-05 Final line search alpha, max atom move = 1 6.58664e-05 Iterations, force evaluations = 335 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1841 | 0.1841 | 0.1841 | 0.0 | 72.97 Neigh | 0.025355 | 0.025355 | 0.025355 | 0.0 | 10.05 Comm | 0.006139 | 0.006139 | 0.006139 | 0.0 | 2.43 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.12 Other | | 0.03633 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 52 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 : 218844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218844 -235.20002 -235.20002 -155.90784 -130.61026 -130.38378 -206.72946 -235.20002 0 218900 -235.20056 -235.20056 2.0024162 1.1952649 2.1727752 2.6392084 -235.20056 0 219000 -235.20059 -235.20059 0.099639317 0.29301386 0.28144931 -0.27554522 -235.20059 0 219100 -235.20059 -235.20059 -0.12726546 0.1720651 -0.2862788 -0.26758268 -235.20059 0 219200 -235.20059 -235.20059 -0.012024748 0.032448577 0.041325481 -0.1098483 -235.20059 0 219300 -235.20059 -235.20059 -0.00034514106 0.00086228215 0.00031585413 -0.0022135595 -235.20059 0 219400 -235.20059 -235.20059 -5.3548389e-05 8.0887261e-05 -5.8747623e-05 -0.00018278481 -235.20059 0 219500 -235.20059 -235.20059 -4.7589671e-06 -5.1082695e-06 -5.7725871e-06 -3.3960446e-06 -235.20059 0 219552 -235.20059 -235.20059 -3.3073812e-08 -2.6082282e-08 -2.1550899e-08 -5.1588256e-08 -235.20059 0 Loop time of 0.577233 on 1 procs for 708 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.200015946 -235.200586146 -235.200586146 Force two-norm initial, final = 0.598324 2.66777e-09 Force max component initial, final = 0.444738 6.44963e-10 Final line search alpha, max atom move = 0.5 3.22482e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46368 | 0.46368 | 0.46368 | 0.0 | 80.33 Neigh | 0.036112 | 0.036112 | 0.036112 | 0.0 | 6.26 Comm | 0.023775 | 0.023775 | 0.023775 | 0.0 | 4.12 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.13 Other | | 0.0528 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 62 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 : 219552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219552 -235.19667 -235.19667 -215.69553 -178.45408 -183.18793 -285.44457 -235.19667 0 219600 -235.19773 -235.19773 -1.0202476 -0.46966102 -0.43892825 -2.1521534 -235.19773 0 219700 -235.19778 -235.19778 2.4013638 1.1708346 2.4160382 3.6172186 -235.19778 0 219800 -235.19778 -235.19778 0.18320913 0.29599322 0.21304413 0.040590043 -235.19778 0 219900 -235.19778 -235.19778 0.41911549 0.57606462 0.43264954 0.24863231 -235.19778 0 220000 -235.19778 -235.19778 -0.00013935526 0.025354814 0.0039984802 -0.02977136 -235.19778 0 220100 -235.19778 -235.19778 0.010036416 -0.0015185954 -0.014490544 0.046118388 -235.19778 0 220148 -235.19778 -235.19778 0.017181265 0.0099601336 0.021521651 0.020062012 -235.19778 0 Loop time of 0.503595 on 1 procs for 596 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196670646 -235.197781885 -235.197781885 Force two-norm initial, final = 0.827199 6.94124e-05 Force max component initial, final = 0.613959 4.62817e-05 Final line search alpha, max atom move = 1 4.62817e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3107 | 0.3107 | 0.3107 | 0.0 | 61.70 Neigh | 0.044648 | 0.044648 | 0.044648 | 0.0 | 8.87 Comm | 0.044837 | 0.044837 | 0.044837 | 0.0 | 8.90 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.12 Other | | 0.1027 | | | 20.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 114 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 : 220148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220148 -235.19334 -235.19334 -245.57302 -196.96266 -210.87296 -328.88344 -235.19334 0 220200 -235.19481 -235.19481 12.219179 14.560713 14.648284 7.4485398 -235.19481 0 220300 -235.1949 -235.1949 -1.2583807 -1.3337073 -1.148397 -1.2930377 -235.1949 0 220400 -235.1949 -235.1949 -0.099205263 -0.025830249 0.067080762 -0.3388663 -235.1949 0 220500 -235.1949 -235.1949 0.0048783668 -0.0055953074 0.0086512781 0.01157913 -235.1949 0 220600 -235.1949 -235.1949 0.00050173983 -0.0057392625 -0.010182171 0.017426654 -235.1949 0 220649 -235.1949 -235.1949 0.013606468 0.016904118 0.022285261 0.0016300254 -235.1949 0 Loop time of 0.433412 on 1 procs for 501 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193337772 -235.19490413 -235.19490413 Force two-norm initial, final = 0.944089 6.10348e-05 Force max component initial, final = 0.707199 4.79097e-05 Final line search alpha, max atom move = 1 4.79097e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26127 | 0.26127 | 0.26127 | 0.0 | 60.28 Neigh | 0.068559 | 0.068559 | 0.068559 | 0.0 | 15.82 Comm | 0.04421 | 0.04421 | 0.04421 | 0.0 | 10.20 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.12 Other | | 0.05876 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 160 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 : 220649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220649 -235.19062 -235.19062 -253.08356 -193.77242 -218.63691 -346.84134 -235.19062 0 220700 -235.1916 -235.1916 -30.87123 -38.000105 -38.529055 -16.08453 -235.1916 0 220800 -235.19209 -235.19209 -6.7686837 -0.13871121 0.097764853 -20.265105 -235.19209 0 220900 -235.19226 -235.19226 9.5222247 5.8201189 5.7571896 16.989366 -235.19226 0 221000 -235.19234 -235.19234 -2.5220738 -0.82363129 -0.77786554 -5.9647244 -235.19234 0 221100 -235.19257 -235.19257 1.8987873 3.6475959 2.7502184 -0.70145242 -235.19257 0 221200 -235.19258 -235.19258 -0.051620481 0.18702571 -0.23914779 -0.10273935 -235.19258 0 221300 -235.19258 -235.19258 -0.072192871 -0.061434573 -0.087993505 -0.067150534 -235.19258 0 221400 -235.19258 -235.19258 0.00691222 0.0093767907 0.010456146 0.00090372282 -235.19258 0 221500 -235.19258 -235.19258 0.013784075 0.0096618149 0.011533344 0.020157067 -235.19258 0 221600 -235.19258 -235.19258 0.00180926 0.0025250625 0.0031515067 -0.00024878931 -235.19258 0 221700 -235.19258 -235.19258 0.013529221 0.022032328 0.018127985 0.00042734907 -235.19258 0 221786 -235.19258 -235.19258 0.019605289 0.020727741 0.017456016 0.020632109 -235.19258 0 Loop time of 1.273 on 1 procs for 1137 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19061546 -235.192583864 -235.192583864 Force two-norm initial, final = 0.978369 7.32374e-05 Force max component initial, final = 0.745576 4.45398e-05 Final line search alpha, max atom move = 1 4.45398e-05 Iterations, force evaluations = 1137 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66497 | 0.66497 | 0.66497 | 0.0 | 52.24 Neigh | 0.37133 | 0.37133 | 0.37133 | 0.0 | 29.17 Comm | 0.12271 | 0.12271 | 0.12271 | 0.0 | 9.64 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.09 Other | | 0.1127 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 790 Dangerous builds = 750 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221786 -235.19256 -235.19256 -295.9235 -216.1361 -226.14848 -445.48592 -235.19256 0 221800 -235.19369 -235.19369 48.766969 88.262392 88.858024 -30.819511 -235.19369 0 221900 -235.19611 -235.19611 -37.543184 -34.441483 -34.70057 -43.4875 -235.19611 0 222000 -235.19692 -235.19692 -9.2679256 -21.33148 -21.254404 14.782107 -235.19692 0 222100 -235.19725 -235.19725 10.90349 15.085718 15.14902 2.475731 -235.19725 0 222200 -235.1977 -235.1977 -6.3255954 -8.5213234 -8.5261422 -1.9293207 -235.1977 0 222300 -235.19799 -235.19799 2.6076609 3.0922925 1.483357 3.2473332 -235.19799 0 222400 -235.19801 -235.19801 -0.007143734 0.02739189 -0.01631516 -0.032507932 -235.19801 0 222500 -235.19801 -235.19801 -0.045585751 -0.039692711 -0.073017974 -0.024046569 -235.19801 0 222600 -235.19801 -235.19801 -0.018947669 -0.0014452216 -0.013577985 -0.0418198 -235.19801 0 222700 -235.19801 -235.19801 -0.012662816 -0.0026513604 -0.017223801 -0.018113286 -235.19801 0 222800 -235.19801 -235.19801 -0.0069798493 -0.0087368298 -0.0047986945 -0.0074040237 -235.19801 0 222900 -235.19801 -235.19801 -0.00042440099 -0.00080190978 -0.00068191093 0.00021061775 -235.19801 0 223000 -235.19801 -235.19801 -2.4723405e-05 -2.7360664e-05 -2.4451528e-05 -2.2358022e-05 -235.19801 0 223026 -235.19801 -235.19801 -2.2011664e-07 3.2246478e-06 2.4950248e-06 -6.3800225e-06 -235.19801 0 Loop time of 1.34671 on 1 procs for 1240 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192562158 -235.198006697 -235.198006697 Force two-norm initial, final = 1.17696 1.64471e-08 Force max component initial, final = 0.95729 1.37115e-08 Final line search alpha, max atom move = 1 1.37115e-08 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.728 | 0.728 | 0.728 | 0.0 | 54.06 Neigh | 0.39878 | 0.39878 | 0.39878 | 0.0 | 29.61 Comm | 0.060299 | 0.060299 | 0.060299 | 0.0 | 4.48 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.10 Other | | 0.158 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 795 Dangerous builds = 727 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223026 -235.21405 -235.21405 -287.63789 -181.72797 -211.49809 -469.68761 -235.21405 0 223100 -235.21762 -235.21762 34.438459 47.40436 48.756726 7.1542898 -235.21762 0 223200 -235.21911 -235.21911 -28.527783 -26.34369 -26.454921 -32.784737 -235.21911 0 223300 -235.21961 -235.21961 -7.1945254 -16.828184 -17.496624 12.741233 -235.21961 0 223400 -235.22023 -235.22023 -3.6285656 -5.374876 -2.3479163 -3.1629046 -235.22023 0 223500 -235.22045 -235.22045 -0.33799283 0.017573007 0.082060971 -1.1136125 -235.22045 0 223600 -235.22052 -235.22052 -0.19449405 -0.1791236 0.15731486 -0.56167341 -235.22052 0 223700 -235.22052 -235.22052 0.14464473 0.24318841 0.15396836 0.036777415 -235.22052 0 223800 -235.22052 -235.22052 0.011168101 -0.010056813 -0.045688862 0.089249979 -235.22052 0 223900 -235.22052 -235.22052 0.0016062283 0.013028881 0.0026222272 -0.010832424 -235.22052 0 224000 -235.22052 -235.22052 0.00011795209 -0.0021488529 0.00026271381 0.0022399954 -235.22052 0 224048 -235.22052 -235.22052 0.0047348434 0.0033582637 0.0074473867 0.0033988797 -235.22052 0 Loop time of 1.13313 on 1 procs for 1022 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.214048731 -235.220519763 -235.220519763 Force two-norm initial, final = 1.18266 1.95547e-05 Force max component initial, final = 1.00881 1.59864e-05 Final line search alpha, max atom move = 1 1.59864e-05 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58131 | 0.58131 | 0.58131 | 0.0 | 51.30 Neigh | 0.36996 | 0.36996 | 0.36996 | 0.0 | 32.65 Comm | 0.047625 | 0.047625 | 0.047625 | 0.0 | 4.20 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.09 Other | | 0.133 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 697 Dangerous builds = 611 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224048 -235.24813 -235.24813 -221.7464 -113.79454 -167.52135 -383.92332 -235.24813 0 224100 -235.25183 -235.25183 -8.7568693 -11.841903 -12.753946 -1.674759 -235.25183 0 224200 -235.25203 -235.25203 -0.58679432 -2.5403277 1.1616084 -0.38166365 -235.25203 0 224300 -235.25203 -235.25203 -0.04855751 -0.69460776 0.6848839 -0.13594866 -235.25203 0 224400 -235.25203 -235.25203 0.0085848959 0.0038175833 0.024150187 -0.0022130827 -235.25203 0 224500 -235.25203 -235.25203 0.024960824 0.026490678 0.035678303 0.01271349 -235.25203 0 224512 -235.25203 -235.25203 0.0012551284 0.0015642802 0.00073124573 0.0014698594 -235.25203 0 Loop time of 0.396646 on 1 procs for 464 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.248132511 -235.25203365 -235.25203365 Force two-norm initial, final = 0.939757 7.12556e-06 Force max component initial, final = 0.824193 3.35585e-06 Final line search alpha, max atom move = 1 3.35585e-06 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24159 | 0.24159 | 0.24159 | 0.0 | 60.91 Neigh | 0.083002 | 0.083002 | 0.083002 | 0.0 | 20.93 Comm | 0.037092 | 0.037092 | 0.037092 | 0.0 | 9.35 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.11 Other | | 0.03446 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 154 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 : 224512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224512 -235.28186 -235.28186 -223.46661 -111.3442 -172.12914 -386.92649 -235.28186 0 224600 -235.28661 -235.28661 -1.8124137 0.61363222 1.9499449 -8.0008183 -235.28661 0 224700 -235.28666 -235.28666 7.704744 5.1889027 3.9070902 14.018239 -235.28666 0 224800 -235.28688 -235.28688 -4.92853 -6.0688591 -6.6305173 -2.0862137 -235.28688 0 224900 -235.28697 -235.28697 -0.38388239 -0.80228318 -1.580374 1.23101 -235.28697 0 225000 -235.28698 -235.28698 -0.12529974 -0.19419279 -0.20140463 0.019698216 -235.28698 0 225100 -235.28698 -235.28698 -0.055120188 -0.15025291 0.053176914 -0.068284566 -235.28698 0 225200 -235.28698 -235.28698 -0.046179786 0.0050352658 -0.068541142 -0.075033482 -235.28698 0 225300 -235.28698 -235.28698 0.00044766339 -0.010490606 0.009537983 0.0022956133 -235.28698 0 225400 -235.28698 -235.28698 -6.9841828e-05 -1.2453334e-05 -0.00011931104 -7.7761107e-05 -235.28698 0 225412 -235.28698 -235.28698 -7.1712399e-07 4.414948e-05 -1.8804682e-05 -2.749617e-05 -235.28698 0 Loop time of 0.893001 on 1 procs for 900 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.281861821 -235.2869848 -235.2869848 Force two-norm initial, final = 0.948917 1.19388e-07 Force max component initial, final = 0.83033 9.4664e-08 Final line search alpha, max atom move = 1 9.4664e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46437 | 0.46437 | 0.46437 | 0.0 | 52.00 Neigh | 0.24363 | 0.24363 | 0.24363 | 0.0 | 27.28 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 11.27 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.09 Other | | 0.08337 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 572 Dangerous builds = 508 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225412 -235.32111 -235.32111 -208.77096 -91.508801 -157.59127 -377.2128 -235.32111 0 225500 -235.32633 -235.32633 -2.034379 -3.5494318 -5.1337833 2.5800782 -235.32633 0 225600 -235.32658 -235.32658 2.674867 4.9979672 2.2385093 0.7881245 -235.32658 0 225700 -235.32662 -235.32662 -3.0318315 -0.7955509 -1.0200753 -7.2798684 -235.32662 0 225800 -235.32663 -235.32663 -1.2599234 -1.3847204 -1.2650533 -1.1299966 -235.32663 0 225900 -235.32663 -235.32663 -0.026879636 -0.034918613 -0.031908182 -0.013812114 -235.32663 0 226000 -235.32663 -235.32663 -0.012977564 -0.020391061 -0.010279646 -0.0082619848 -235.32663 0 226100 -235.32663 -235.32663 -0.0010905246 0.00020435278 0.0003639467 -0.0038398733 -235.32663 0 226200 -235.32663 -235.32663 1.9525583e-05 3.8446223e-05 3.7246361e-06 1.6405889e-05 -235.32663 0 226230 -235.32663 -235.32663 8.7669213e-05 2.4324827e-05 0.00013728307 0.00010139974 -235.32663 0 Loop time of 0.778097 on 1 procs for 818 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321114012 -235.326627859 -235.326627859 Force two-norm initial, final = 0.909032 3.75025e-07 Force max component initial, final = 0.809113 2.94394e-07 Final line search alpha, max atom move = 1 2.94394e-07 Iterations, force evaluations = 818 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48866 | 0.48866 | 0.48866 | 0.0 | 62.80 Neigh | 0.11466 | 0.11466 | 0.11466 | 0.0 | 14.74 Comm | 0.046234 | 0.046234 | 0.046234 | 0.0 | 5.94 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.11 Other | | 0.1275 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 324 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226230 -235.36258 -235.36258 -175.42124 -79.759214 -109.94535 -336.55917 -235.36258 0 226300 -235.36724 -235.36724 0.53341548 1.0455411 1.2949263 -0.74022103 -235.36724 0 226400 -235.36743 -235.36743 2.2909962 2.2546262 2.0669983 2.5513641 -235.36743 0 226500 -235.36748 -235.36748 -3.176852 -5.6203788 -1.4853873 -2.42479 -235.36748 0 226600 -235.36748 -235.36748 0.096686884 0.099714405 0.11970477 0.070641478 -235.36748 0 226668 -235.36748 -235.36748 -0.0050483144 -0.0051097526 -0.0035915032 -0.0064436874 -235.36748 0 Loop time of 0.415311 on 1 procs for 438 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.362579615 -235.367480306 -235.367480306 Force two-norm initial, final = 0.78901 2.91345e-05 Force max component initial, final = 0.721578 1.38196e-05 Final line search alpha, max atom move = 1 1.38196e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21974 | 0.21974 | 0.21974 | 0.0 | 52.91 Neigh | 0.1172 | 0.1172 | 0.1172 | 0.0 | 28.22 Comm | 0.011001 | 0.011001 | 0.011001 | 0.0 | 2.65 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.10 Other | | 0.06687 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 217 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226668 -235.40244 -235.40244 -134.99111 -89.667307 -33.977907 -281.32812 -235.40244 0 226700 -235.40437 -235.40437 -49.040394 -55.682937 -63.297895 -28.14035 -235.40437 0 226800 -235.40602 -235.40602 -5.2551331 0.83994043 7.2441925 -23.849532 -235.40602 0 226900 -235.40631 -235.40631 17.168293 14.577237 12.066089 24.861554 -235.40631 0 227000 -235.40641 -235.40641 -7.2944408 -8.2264896 -9.4393166 -4.2175161 -235.40641 0 227100 -235.40647 -235.40647 -1.5187982 0.50568588 2.7666768 -7.8287572 -235.40647 0 227200 -235.40668 -235.40668 2.9889366 -1.6469755 5.8208009 4.7929843 -235.40668 0 227300 -235.40669 -235.40669 1.0168542 0.91781134 0.85196023 1.280791 -235.40669 0 227400 -235.40669 -235.40669 0.18018607 0.15819768 0.19110024 0.19126029 -235.40669 0 227500 -235.40669 -235.40669 0.0026451054 -0.0094409358 0.0097689166 0.0076073353 -235.40669 0 227600 -235.40669 -235.40669 0.05025299 0.039542365 0.068210039 0.043006565 -235.40669 0 227700 -235.40669 -235.40669 -0.00085946913 0.0019262561 -0.010263404 0.005758741 -235.40669 0 227800 -235.40669 -235.40669 -0.0022857513 -0.00021831976 -0.010257757 0.003618823 -235.40669 0 227810 -235.40669 -235.40669 0.0018323932 0.0015448057 -0.0024685552 0.0064209291 -235.40669 0 Loop time of 1.2285 on 1 procs for 1142 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.402438951 -235.406694981 -235.406694981 Force two-norm initial, final = 0.649694 1.70343e-05 Force max component initial, final = 0.602918 1.37666e-05 Final line search alpha, max atom move = 1 1.37666e-05 Iterations, force evaluations = 1142 2283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65504 | 0.65504 | 0.65504 | 0.0 | 53.32 Neigh | 0.38253 | 0.38253 | 0.38253 | 0.0 | 31.14 Comm | 0.057528 | 0.057528 | 0.057528 | 0.0 | 4.68 Output | 0.016329 | 0.016329 | 0.016329 | 0.0 | 1.33 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.09 Other | | 0.116 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 830 Dangerous builds = 733 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227810 -235.43604 -235.43604 -65.840285 -45.112178 27.887085 -180.29576 -235.43604 0 227900 -235.43796 -235.43796 -7.3828812 -8.9490661 -10.257664 -2.9419132 -235.43796 0 228000 -235.43808 -235.43808 -0.34713315 -0.79616694 0.20891402 -0.45414654 -235.43808 0 228100 -235.4381 -235.4381 0.25152554 0.81549375 -1.1396493 1.0787321 -235.4381 0 228200 -235.4381 -235.4381 -0.061426913 -0.081409089 0.01962637 -0.12249802 -235.4381 0 228300 -235.4381 -235.4381 0.061412413 0.031357912 0.067753557 0.085125768 -235.4381 0 228400 -235.4381 -235.4381 -0.00070618516 0.001089525 0.0014160179 -0.0046240984 -235.4381 0 228430 -235.4381 -235.4381 -0.00073654806 0.00067974619 -0.00080180724 -0.0020875831 -235.4381 0 Loop time of 0.607811 on 1 procs for 620 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.436038045 -235.438102113 -235.438102113 Force two-norm initial, final = 0.413778 5.08923e-06 Force max component initial, final = 0.386285 4.47477e-06 Final line search alpha, max atom move = 1 4.47477e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35796 | 0.35796 | 0.35796 | 0.0 | 58.89 Neigh | 0.14695 | 0.14695 | 0.14695 | 0.0 | 24.18 Comm | 0.039249 | 0.039249 | 0.039249 | 0.0 | 6.46 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.09 Other | | 0.06292 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 316 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228430 -235.45499 -235.45499 5.6110545 -9.8879245 69.781463 -43.060375 -235.45499 0 228500 -235.45525 -235.45525 0.26787001 0.19137291 0.19807712 0.41415998 -235.45525 0 228600 -235.45525 -235.45525 0.39838403 0.39387803 0.47600706 0.32526699 -235.45525 0 228700 -235.45525 -235.45525 0.02031437 -0.015651187 0.054868019 0.021726278 -235.45525 0 228800 -235.45525 -235.45525 -0.010381976 -0.0084000962 -0.0044747319 -0.0182711 -235.45525 0 228900 -235.45525 -235.45525 -0.00023602073 0.0004951934 0.0001976372 -0.0014008928 -235.45525 0 228955 -235.45525 -235.45525 0.00081183602 0.00033079585 0.00031214215 0.0017925701 -235.45525 0 Loop time of 0.440326 on 1 procs for 525 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.454985784 -235.455251642 -235.455251642 Force two-norm initial, final = 0.180274 3.98386e-06 Force max component initial, final = 0.149494 3.84132e-06 Final line search alpha, max atom move = 1 3.84132e-06 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35785 | 0.35785 | 0.35785 | 0.0 | 81.27 Neigh | 0.030601 | 0.030601 | 0.030601 | 0.0 | 6.95 Comm | 0.019065 | 0.019065 | 0.019065 | 0.0 | 4.33 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.12 Other | | 0.0322 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 59 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 : 228955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228955 -235.45761 -235.45761 61.777673 14.387748 86.490918 84.454354 -235.45761 0 229000 -235.45786 -235.45786 -1.5595661 -1.5302661 -1.7578262 -1.3906059 -235.45786 0 229100 -235.45788 -235.45788 2.0163687 2.3353695 2.0406537 1.6730829 -235.45788 0 229200 -235.45788 -235.45788 -0.026839383 -0.032821279 -0.038101437 -0.0095954328 -235.45788 0 229300 -235.45788 -235.45788 -0.15139278 -0.1051263 -0.19990752 -0.14914454 -235.45788 0 229400 -235.45788 -235.45788 0.016295082 0.0081371987 0.020801353 0.019946695 -235.45788 0 229500 -235.45788 -235.45788 0.013762261 0.013709817 0.013850815 0.013726149 -235.45788 0 229600 -235.45788 -235.45788 0.012757922 0.016811739 0.015582547 0.0058794795 -235.45788 0 229700 -235.45788 -235.45788 0.0021750813 0.0027190432 0.0026084821 0.0011977186 -235.45788 0 229800 -235.45788 -235.45788 -3.1115802e-06 -2.3693126e-05 -1.7486607e-05 3.1844993e-05 -235.45788 0 229900 -235.45788 -235.45788 -2.5089765e-06 -2.7873439e-06 -8.9877233e-07 -3.8408132e-06 -235.45788 0 230000 -235.45788 -235.45788 1.3135747e-08 7.7190721e-09 -6.4648786e-09 3.8153047e-08 -235.45788 0 230087 -235.45788 -235.45788 2.867172e-09 -4.2738958e-09 7.208985e-09 5.6664266e-09 -235.45788 0 Loop time of 0.886277 on 1 procs for 1132 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457605376 -235.457876805 -235.457876805 Force two-norm initial, final = 0.262489 2.21853e-11 Force max component initial, final = 0.185299 1.5442e-11 Final line search alpha, max atom move = 1 1.5442e-11 Iterations, force evaluations = 1132 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70136 | 0.70136 | 0.70136 | 0.0 | 79.14 Neigh | 0.021919 | 0.021919 | 0.021919 | 0.0 | 2.47 Comm | 0.043581 | 0.043581 | 0.043581 | 0.0 | 4.92 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.01154 | 0.01154 | 0.01154 | 0.0 | 1.30 Other | | 0.1077 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 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 : 230087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230087 -235.45133 -235.45133 103.39785 39.691631 86.836458 183.66547 -235.45133 0 230100 -235.45281 -235.45281 38.498692 18.273198 92.970727 4.2521506 -235.45281 0 230200 -235.453 -235.453 1.4383366 1.4555332 1.4542584 1.4052183 -235.453 0 230300 -235.45302 -235.45302 0.19557393 0.063836878 0.54654372 -0.02365882 -235.45302 0 230400 -235.45302 -235.45302 -0.15165959 -0.31256521 0.020102172 -0.16251573 -235.45302 0 230500 -235.45302 -235.45302 0.0034152073 0.011564191 0.0028320812 -0.0041506506 -235.45302 0 230600 -235.45302 -235.45302 0.0014180017 0.0028191304 -0.0017963271 0.0032312017 -235.45302 0 230601 -235.45302 -235.45302 0.00066436273 1.4113259e-05 0.0012895674 0.00068940752 -235.45302 0 Loop time of 0.416623 on 1 procs for 514 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451329493 -235.453019126 -235.453019126 Force two-norm initial, final = 0.450974 3.3661e-06 Force max component initial, final = 0.393536 2.76358e-06 Final line search alpha, max atom move = 1 2.76358e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29267 | 0.29267 | 0.29267 | 0.0 | 70.25 Neigh | 0.033239 | 0.033239 | 0.033239 | 0.0 | 7.98 Comm | 0.026128 | 0.026128 | 0.026128 | 0.0 | 6.27 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.13 Other | | 0.06395 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230601 -235.43933 -235.43933 12.267147 -4.5848181 -18.984115 60.370376 -235.43933 0 230700 -235.43962 -235.43962 -0.052294803 -0.093023115 -0.10599557 0.042134273 -235.43962 0 230800 -235.43962 -235.43962 0.064562755 -0.040430668 0.14832719 0.08579174 -235.43962 0 230900 -235.43962 -235.43962 0.012346567 -0.025351745 -0.0082471784 0.070638623 -235.43962 0 231000 -235.43962 -235.43962 0.0010847312 0.0032780463 -0.00085351288 0.00082966034 -235.43962 0 231100 -235.43962 -235.43962 9.6821231e-05 -8.7608359e-06 0.00011057757 0.00018864696 -235.43962 0 231200 -235.43962 -235.43962 5.7248597e-07 7.2760293e-07 9.8792941e-07 1.9255638e-09 -235.43962 0 231290 -235.43962 -235.43962 1.3125246e-09 5.6075241e-10 1.6450959e-09 1.7317254e-09 -235.43962 0 Loop time of 0.516664 on 1 procs for 689 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.439325834 -235.439617052 -235.439617052 Force two-norm initial, final = 0.140934 6.08893e-12 Force max component initial, final = 0.129379 3.71037e-12 Final line search alpha, max atom move = 1 3.71037e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38942 | 0.38942 | 0.38942 | 0.0 | 75.37 Neigh | 0.033046 | 0.033046 | 0.033046 | 0.0 | 6.40 Comm | 0.020064 | 0.020064 | 0.020064 | 0.0 | 3.88 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.12 Other | | 0.0734 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231290 -235.42952 -235.42952 112.3493 39.27638 93.694628 204.07689 -235.42952 0 231300 -235.4309 -235.4309 10.464635 12.028366 8.846608 10.51893 -235.4309 0 231400 -235.43114 -235.43114 -0.93407806 2.4476317 1.1286848 -6.3785507 -235.43114 0 231500 -235.43115 -235.43115 -0.66516687 -1.7391425 -0.20275912 -0.053599025 -235.43115 0 231600 -235.43115 -235.43115 0.2770772 0.40891004 0.25719682 0.16512473 -235.43115 0 231700 -235.43115 -235.43115 -0.0030756031 -0.011228203 -0.005819586 0.00782098 -235.43115 0 231800 -235.43115 -235.43115 -0.0015142233 -0.0036114765 -0.0016436174 0.000712424 -235.43115 0 231900 -235.43115 -235.43115 -0.034081276 -0.042816101 -0.032426174 -0.027001554 -235.43115 0 231992 -235.43115 -235.43115 -0.0011620966 -0.001157381 -0.0016982019 -0.00063070697 -235.43115 0 Loop time of 0.559434 on 1 procs for 702 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.42952037 -235.431153684 -235.431153684 Force two-norm initial, final = 0.496502 7.34238e-06 Force max component initial, final = 0.437355 3.63974e-06 Final line search alpha, max atom move = 1 3.63974e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38313 | 0.38313 | 0.38313 | 0.0 | 68.49 Neigh | 0.054236 | 0.054236 | 0.054236 | 0.0 | 9.69 Comm | 0.024533 | 0.024533 | 0.024533 | 0.0 | 4.39 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.12 Other | | 0.09675 | | | 17.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231992 -235.4154 -235.4154 59.765791 -16.284869 70.434364 125.14788 -235.4154 0 232000 -235.41567 -235.41567 45.291677 -3.0602851 41.051979 97.883338 -235.41567 0 232100 -235.416 -235.416 2.2248376 3.7181268 0.20799592 2.74839 -235.416 0 232200 -235.416 -235.416 0.47035753 0.58413216 0.51388371 0.31305671 -235.416 0 232300 -235.416 -235.416 0.038774921 0.060609144 -0.051984964 0.10770058 -235.416 0 232400 -235.416 -235.416 0.0095570242 -0.0053678657 0.010625713 0.023413225 -235.416 0 232500 -235.416 -235.416 0.06313477 0.071820027 0.04112409 0.076460192 -235.416 0 232600 -235.416 -235.416 0.016314558 0.023889053 0.015086825 0.009967797 -235.416 0 232700 -235.416 -235.416 -0.042906495 -0.032564605 -0.095766725 -0.00038815431 -235.416 0 232800 -235.416 -235.416 0.00039252247 0.00099866654 0.00019021867 -1.1317803e-05 -235.416 0 232900 -235.416 -235.416 -2.2282132e-05 9.6046473e-05 0.00013281249 -0.00029570535 -235.416 0 232935 -235.416 -235.416 1.690816e-05 -3.07186e-05 -1.7648678e-06 8.3207949e-05 -235.416 0 Loop time of 0.773765 on 1 procs for 943 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415403293 -235.416002621 -235.416002621 Force two-norm initial, final = 0.314571 1.97233e-07 Force max component initial, final = 0.268254 1.78329e-07 Final line search alpha, max atom move = 1 1.78329e-07 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60209 | 0.60209 | 0.60209 | 0.0 | 77.81 Neigh | 0.076943 | 0.076943 | 0.076943 | 0.0 | 9.94 Comm | 0.01814 | 0.01814 | 0.01814 | 0.0 | 2.34 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.12 Other | | 0.07545 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 88 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 : 232935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232935 -235.39157 -235.39157 19.872576 -61.868719 46.811607 74.674838 -235.39157 0 233000 -235.39186 -235.39186 -0.76277913 0.43495383 -1.6535683 -1.069723 -235.39186 0 233100 -235.39186 -235.39186 -0.058755304 -0.065930604 -0.064346087 -0.045989222 -235.39186 0 233200 -235.39186 -235.39186 -0.058189572 -0.028764986 -0.05791194 -0.08789179 -235.39186 0 233300 -235.39186 -235.39186 -0.045796135 -0.042394418 -0.05736738 -0.037626606 -235.39186 0 233364 -235.39186 -235.39186 4.0281807e-06 4.4769938e-06 -8.7165169e-06 1.6324065e-05 -235.39186 0 Loop time of 0.303042 on 1 procs for 429 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.391567792 -235.391863688 -235.391863688 Force two-norm initial, final = 0.233765 1.25826e-07 Force max component initial, final = 0.16008 3.97726e-08 Final line search alpha, max atom move = 0.5 1.98863e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23204 | 0.23204 | 0.23204 | 0.0 | 76.57 Neigh | 0.024743 | 0.024743 | 0.024743 | 0.0 | 8.16 Comm | 0.0070984 | 0.0070984 | 0.0070984 | 0.0 | 2.34 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.16 Other | | 0.03862 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233364 -235.36 -235.36 12.694644 -66.772087 28.261111 76.594907 -235.36 0 233400 -235.36035 -235.36035 12.382534 6.4879056 9.4802284 21.179469 -235.36035 0 233500 -235.36038 -235.36038 -0.42358148 -1.4801182 1.5005529 -1.2911791 -235.36038 0 233600 -235.36038 -235.36038 -0.060948482 -0.031927989 -0.070594922 -0.080322534 -235.36038 0 233700 -235.36038 -235.36038 -0.075278117 -0.11578818 -0.070326552 -0.039719619 -235.36038 0 233800 -235.36038 -235.36038 -3.1178281e-05 -0.00024234312 8.3772916e-05 6.5035362e-05 -235.36038 0 233900 -235.36038 -235.36038 -1.0679754e-07 -8.9620061e-08 -8.1833993e-08 -1.4893856e-07 -235.36038 0 233938 -235.36038 -235.36038 3.0153454e-10 3.9336761e-10 5.9799145e-10 -8.6755455e-11 -235.36038 0 Loop time of 0.487438 on 1 procs for 574 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.360002252 -235.360382977 -235.360382977 Force two-norm initial, final = 0.23031 4.20059e-12 Force max component initial, final = 0.164201 2.11673e-12 Final line search alpha, max atom move = 1 2.11673e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36834 | 0.36834 | 0.36834 | 0.0 | 75.57 Neigh | 0.020386 | 0.020386 | 0.020386 | 0.0 | 4.18 Comm | 0.040625 | 0.040625 | 0.040625 | 0.0 | 8.33 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.012927 | 0.012927 | 0.012927 | 0.0 | 2.65 Other | | 0.04506 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 86 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 : 233938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233938 -235.32739 -235.32739 34.704959 -23.510286 6.1797846 121.44538 -235.32739 0 234000 -235.32827 -235.32827 1.7444675 3.641094 2.262058 -0.66974943 -235.32827 0 234100 -235.32829 -235.32829 -0.64241984 -0.64970336 -1.113782 -0.16377415 -235.32829 0 234200 -235.32829 -235.32829 -0.12257484 0.011402291 -0.41755231 0.038425502 -235.32829 0 234300 -235.32829 -235.32829 -0.12709864 -0.23861649 -0.034235645 -0.10844379 -235.32829 0 234400 -235.32829 -235.32829 -0.00080118908 -0.0017072778 0.00012112512 -0.00081741453 -235.32829 0 234500 -235.32829 -235.32829 -3.3477646e-06 2.0357544e-06 -0.00015845022 0.00014637117 -235.32829 0 234600 -235.32829 -235.32829 -5.5512361e-06 -4.389407e-06 -6.875323e-06 -5.3889785e-06 -235.32829 0 234698 -235.32829 -235.32829 1.039909e-08 1.3347775e-08 1.6279057e-08 1.5704376e-09 -235.32829 0 Loop time of 0.609161 on 1 procs for 760 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.32738782 -235.328287285 -235.328287285 Force two-norm initial, final = 0.273812 5.0149e-11 Force max component initial, final = 0.260354 3.49075e-11 Final line search alpha, max atom move = 1 3.49075e-11 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41225 | 0.41225 | 0.41225 | 0.0 | 67.68 Neigh | 0.044741 | 0.044741 | 0.044741 | 0.0 | 7.34 Comm | 0.023847 | 0.023847 | 0.023847 | 0.0 | 3.91 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.12 Other | | 0.1274 | | | 20.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234698 -235.30433 -235.30433 88.688868 70.247569 4.78584 191.0332 -235.30433 0 234700 -235.30452 -235.30452 19.200693 28.812769 9.2657517 19.523558 -235.30452 0 234800 -235.30654 -235.30654 -6.0315318 -4.9273692 -5.4781659 -7.6890601 -235.30654 0 234900 -235.30669 -235.30669 4.3558425 10.689115 0.9805731 1.3978389 -235.30669 0 235000 -235.30671 -235.30671 0.25671352 0.26190828 0.2068372 0.30139508 -235.30671 0 235100 -235.30671 -235.30671 -0.012632383 0.0032257678 -0.15669113 0.11556821 -235.30671 0 235200 -235.30671 -235.30671 0.00081653031 0.0016062179 -0.0056554988 0.0064988718 -235.30671 0 235300 -235.30671 -235.30671 5.6254312e-05 0.00018240807 -7.7102006e-05 6.3456877e-05 -235.30671 0 235400 -235.30671 -235.30671 1.9797486e-06 3.1393923e-06 -5.4060553e-07 3.3404591e-06 -235.30671 0 235500 -235.30671 -235.30671 -9.1836065e-09 -8.5477779e-08 3.7459011e-08 2.0467949e-08 -235.30671 0 235582 -235.30671 -235.30671 -1.1909149e-07 -1.4444508e-07 -1.2567905e-07 -8.7150332e-08 -235.30671 0 Loop time of 0.737441 on 1 procs for 884 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.304329129 -235.306707861 -235.306707861 Force two-norm initial, final = 0.447896 4.59839e-10 Force max component initial, final = 0.409565 3.09595e-10 Final line search alpha, max atom move = 1 3.09595e-10 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49253 | 0.49253 | 0.49253 | 0.0 | 66.79 Neigh | 0.15162 | 0.15162 | 0.15162 | 0.0 | 20.56 Comm | 0.026922 | 0.026922 | 0.026922 | 0.0 | 3.65 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.11 Other | | 0.06541 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 298 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235582 -235.30006 -235.30006 78.129869 86.071835 -0.14037587 148.45815 -235.30006 0 235600 -235.30079 -235.30079 -23.303197 -35.565372 -30.170641 -4.1735787 -235.30079 0 235700 -235.30117 -235.30117 -4.1731998 2.2440847 0.31309213 -15.076776 -235.30117 0 235800 -235.30122 -235.30122 3.7089449 1.6538161 2.2359823 7.2370364 -235.30122 0 235900 -235.3013 -235.3013 0.21344731 0.22900836 0.46570803 -0.054374452 -235.3013 0 236000 -235.30131 -235.30131 -0.31925573 -0.67682759 -0.40120547 0.12026588 -235.30131 0 236100 -235.30131 -235.30131 0.23068648 0.19706606 0.23929884 0.25569453 -235.30131 0 236200 -235.30131 -235.30131 -0.10781617 -0.069521404 -0.092848956 -0.16107814 -235.30131 0 236300 -235.30131 -235.30131 -0.0048307804 -0.003493753 -0.0043559303 -0.0066426581 -235.30131 0 236400 -235.30131 -235.30131 -6.561657e-05 -0.00010715727 -1.7679201e-05 -7.2013244e-05 -235.30131 0 236422 -235.30131 -235.30131 -1.8529935e-05 -1.2707416e-05 -1.3617939e-05 -2.926445e-05 -235.30131 0 Loop time of 0.841395 on 1 procs for 840 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300059592 -235.301308905 -235.301308905 Force two-norm initial, final = 0.376015 2.73763e-07 Force max component initial, final = 0.318356 6.27488e-08 Final line search alpha, max atom move = 1 6.27488e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48936 | 0.48936 | 0.48936 | 0.0 | 58.16 Neigh | 0.22285 | 0.22285 | 0.22285 | 0.0 | 26.49 Comm | 0.049546 | 0.049546 | 0.049546 | 0.0 | 5.89 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.10 Other | | 0.07865 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 495 Dangerous builds = 438 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236422 -235.30086 -235.30086 0.57607168 -3.6920303 -1.2414553 6.6617006 -235.30086 0 236500 -235.30087 -235.30087 -0.36479628 -0.47261427 -0.084782015 -0.53699255 -235.30087 0 236600 -235.30087 -235.30087 -0.0022798187 -0.0066542466 -0.0042518399 0.0040666303 -235.30087 0 236643 -235.30087 -235.30087 0.0084599219 0.009103409 0.010534541 0.0057418155 -235.30087 0 Loop time of 0.183471 on 1 procs for 221 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300861718 -235.300865178 -235.300865178 Force two-norm initial, final = 0.0170867 3.46543e-05 Force max component initial, final = 0.0142877 2.25942e-05 Final line search alpha, max atom move = 1 2.25942e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14294 | 0.14294 | 0.14294 | 0.0 | 77.91 Neigh | 0.010588 | 0.010588 | 0.010588 | 0.0 | 5.77 Comm | 0.0039992 | 0.0039992 | 0.0039992 | 0.0 | 2.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.12 Other | | 0.02568 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236643 -235.30179 -235.30179 -7.2453474 -1.7476416 2.5377668 -22.526167 -235.30179 0 236700 -235.30183 -235.30183 0.071061887 0.35022728 -1.492861 1.3558194 -235.30183 0 236800 -235.30183 -235.30183 -0.14275898 -0.2185507 -0.15088097 -0.05884528 -235.30183 0 236900 -235.30183 -235.30183 -0.0024202899 -0.0064232212 0.011083648 -0.011921297 -235.30183 0 237000 -235.30183 -235.30183 -0.0059431341 -0.0020689748 -0.00035463578 -0.015405792 -235.30183 0 237055 -235.30183 -235.30183 2.2355964e-07 1.3075375e-06 -6.7735051e-07 4.0491915e-08 -235.30183 0 Loop time of 0.28772 on 1 procs for 412 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.301789445 -235.30182599 -235.30182599 Force two-norm initial, final = 0.050468 7.46164e-08 Force max component initial, final = 0.048313 1.4501e-08 Final line search alpha, max atom move = 0.5 7.25048e-09 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24324 | 0.24324 | 0.24324 | 0.0 | 84.54 Neigh | 0.017103 | 0.017103 | 0.017103 | 0.0 | 5.94 Comm | 0.0065472 | 0.0065472 | 0.0065472 | 0.0 | 2.28 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.13 Other | | 0.02035 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237055 -235.30962 -235.30962 -81.94668 -87.18088 3.7421938 -162.40135 -235.30962 0 237100 -235.31062 -235.31062 -10.800857 -38.0615 -24.741299 30.400229 -235.31062 0 237200 -235.31127 -235.31127 14.077341 21.333632 17.720833 3.1775565 -235.31127 0 237300 -235.31139 -235.31139 -6.093811 -5.2528148 -5.6491355 -7.3794828 -235.31139 0 237400 -235.31151 -235.31151 -0.95412381 -1.0174498 -1.2950758 -0.54984589 -235.31151 0 237500 -235.31156 -235.31156 1.3443284 4.7367472 -1.4954701 0.7917082 -235.31156 0 237600 -235.31156 -235.31156 0.29615812 -0.23134293 0.78549896 0.33431832 -235.31156 0 237700 -235.31156 -235.31156 0.13637505 0.017365908 0.061640484 0.33011876 -235.31156 0 237800 -235.31156 -235.31156 -0.013434979 0.023245631 -0.014312302 -0.049238266 -235.31156 0 237900 -235.31156 -235.31156 -0.0051107602 -0.0016976451 -0.012915202 -0.00071943358 -235.31156 0 238000 -235.31156 -235.31156 -0.00012118054 0.00090884368 -0.0013864848 0.00011409955 -235.31156 0 238100 -235.31156 -235.31156 -3.2481368e-05 -4.1199204e-05 -0.00017695107 0.00012070617 -235.31156 0 238200 -235.31156 -235.31156 -0.00013637507 -0.00015841925 -0.00017391991 -7.6786041e-05 -235.31156 0 238248 -235.31156 -235.31156 -1.9621078e-05 8.3593809e-06 -1.9001646e-05 -4.8220969e-05 -235.31156 0 Loop time of 1.23893 on 1 procs for 1193 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.309616616 -235.31155911 -235.31155911 Force two-norm initial, final = 0.404527 1.143e-07 Force max component initial, final = 0.348305 1.03434e-07 Final line search alpha, max atom move = 1 1.03434e-07 Iterations, force evaluations = 1193 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72972 | 0.72972 | 0.72972 | 0.0 | 58.90 Neigh | 0.27076 | 0.27076 | 0.27076 | 0.0 | 21.85 Comm | 0.12191 | 0.12191 | 0.12191 | 0.0 | 9.84 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.10 Other | | 0.1151 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 602 Dangerous builds = 528 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238248 -235.33556 -235.33556 -78.450961 -54.58261 1.096668 -181.86694 -235.33556 0 238300 -235.33686 -235.33686 45.824012 27.578571 36.924214 72.969249 -235.33686 0 238400 -235.33744 -235.33744 -11.841907 -15.257879 -13.281782 -6.9860585 -235.33744 0 238500 -235.33756 -235.33756 -1.2979847 -0.95200359 -1.123142 -1.8188085 -235.33756 0 238600 -235.33764 -235.33764 -4.835652 -5.6727914 -4.3031967 -4.530968 -235.33764 0 238700 -235.33764 -235.33764 -0.37223233 0.11986281 -0.74328063 -0.49327916 -235.33764 0 238800 -235.33764 -235.33764 -0.12827219 -0.11124513 -0.33030686 0.056735425 -235.33764 0 238900 -235.33764 -235.33764 -0.10556149 -0.02028898 -0.07950504 -0.21689044 -235.33764 0 239000 -235.33764 -235.33764 -0.13374371 -0.14356495 -0.078884436 -0.17878174 -235.33764 0 239100 -235.33764 -235.33764 -0.017258968 -0.0027947467 0.023278836 -0.072260995 -235.33764 0 239200 -235.33764 -235.33764 -0.0058927621 0.0092245991 -0.012492851 -0.014410034 -235.33764 0 239300 -235.33764 -235.33764 -0.015287579 0.0019348915 -0.019892977 -0.027904651 -235.33764 0 239400 -235.33764 -235.33764 -0.0002164766 -0.00021165986 -0.00021130936 -0.00022646058 -235.33764 0 239455 -235.33764 -235.33764 7.4100558e-08 3.2257318e-07 1.3712979e-07 -2.3740129e-07 -235.33764 0 Loop time of 1.13393 on 1 procs for 1207 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.335559111 -235.33764213 -235.33764213 Force two-norm initial, final = 0.418634 4.63088e-09 Force max component initial, final = 0.389968 2.05479e-09 Final line search alpha, max atom move = 0.5 1.0274e-09 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66677 | 0.66677 | 0.66677 | 0.0 | 58.80 Neigh | 0.2331 | 0.2331 | 0.2331 | 0.0 | 20.56 Comm | 0.07577 | 0.07577 | 0.07577 | 0.0 | 6.68 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.10 Other | | 0.1569 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 490 Dangerous builds = 421 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239455 -235.36991 -235.36991 -26.517029 35.377954 -7.3971188 -107.53192 -235.36991 0 239500 -235.37038 -235.37038 -4.9095026 -15.718875 -10.454086 11.444453 -235.37038 0 239600 -235.37055 -235.37055 2.0077862 2.8947096 2.4381415 0.69050748 -235.37055 0 239700 -235.37059 -235.37059 3.0646014 3.153348 3.7919111 2.2485452 -235.37059 0 239800 -235.37059 -235.37059 -0.021672287 -0.037504961 0.023254903 -0.050766804 -235.37059 0 239900 -235.37059 -235.37059 -0.0078784793 0.0097367146 0.0075932369 -0.04096539 -235.37059 0 240000 -235.37059 -235.37059 -0.088087246 -0.076275384 -0.069393174 -0.11859318 -235.37059 0 240100 -235.37059 -235.37059 -0.004051069 -0.004953285 -0.011019383 0.0038194604 -235.37059 0 240200 -235.37059 -235.37059 -6.6394066e-05 -0.00023106179 8.4492671e-05 -5.2613076e-05 -235.37059 0 240300 -235.37059 -235.37059 -1.1931416e-05 -4.5937678e-06 3.1917628e-05 -6.3118108e-05 -235.37059 0 240400 -235.37059 -235.37059 -7.1870689e-09 -1.8851121e-07 4.107464e-07 -2.4379639e-07 -235.37059 0 240475 -235.37059 -235.37059 -2.0028399e-08 -2.0868556e-08 -2.7852268e-08 -1.1364374e-08 -235.37059 0 Loop time of 0.893488 on 1 procs for 1020 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.369906777 -235.370593522 -235.370593522 Force two-norm initial, final = 0.250709 7.85365e-11 Force max component initial, final = 0.230534 5.97074e-11 Final line search alpha, max atom move = 1 5.97074e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6222 | 0.6222 | 0.6222 | 0.0 | 69.64 Neigh | 0.12356 | 0.12356 | 0.12356 | 0.0 | 13.83 Comm | 0.072201 | 0.072201 | 0.072201 | 0.0 | 8.08 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.11 Other | | 0.07435 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 291 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240475 -235.39996 -235.39996 -14.977587 64.05426 -36.057584 -72.929439 -235.39996 0 240500 -235.40023 -235.40023 27.008224 32.990209 30.05839 17.976075 -235.40023 0 240600 -235.40028 -235.40028 2.2800913 2.7306342 0.9972943 3.1123456 -235.40028 0 240700 -235.40028 -235.40028 0.090525151 0.10454164 0.099411448 0.067622368 -235.40028 0 240800 -235.40028 -235.40028 -0.0054955004 -0.0037697868 -0.003716407 -0.0090003073 -235.40028 0 240870 -235.40028 -235.40028 -0.0082463527 -0.0088960799 -0.0074533238 -0.0083896545 -235.40028 0 Loop time of 0.374451 on 1 procs for 395 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.399955985 -235.400282199 -235.400282199 Force two-norm initial, final = 0.225536 3.07072e-05 Force max component initial, final = 0.156345 1.90615e-05 Final line search alpha, max atom move = 1 1.90615e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25406 | 0.25406 | 0.25406 | 0.0 | 67.85 Neigh | 0.048643 | 0.048643 | 0.048643 | 0.0 | 12.99 Comm | 0.0091305 | 0.0091305 | 0.0091305 | 0.0 | 2.44 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.11 Other | | 0.06212 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 97 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 : 240870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240870 -235.4213 -235.4213 -28.424781 49.32067 -53.868588 -80.726426 -235.4213 0 240900 -235.42161 -235.42161 -4.064681 -3.2569989 -11.325342 2.3882978 -235.42161 0 241000 -235.42162 -235.42162 -2.9861346 -2.2808215 -3.4932979 -3.1842845 -235.42162 0 241100 -235.42162 -235.42162 0.081815665 0.093448847 0.12145208 0.030546069 -235.42162 0 241200 -235.42162 -235.42162 0.021861214 0.020907988 0.020696357 0.023979296 -235.42162 0 241300 -235.42162 -235.42162 0.1022726 0.093554272 0.026167924 0.18709561 -235.42162 0 241400 -235.42162 -235.42162 0.055578592 0.041724975 0.015653221 0.10935758 -235.42162 0 241500 -235.42162 -235.42162 0.019584601 0.017913234 0.023811378 0.017029189 -235.42162 0 241600 -235.42162 -235.42162 0.01220082 -0.032401695 0.050316012 0.018688144 -235.42162 0 241700 -235.42162 -235.42162 0.0087353027 0.0070488143 0.012146417 0.007010677 -235.42162 0 241800 -235.42162 -235.42162 0.00028457079 -0.00072657081 0.0015747874 5.4957373e-06 -235.42162 0 241823 -235.42162 -235.42162 -0.001025891 5.2097557e-05 -0.0037346534 0.00060488285 -235.42162 0 Loop time of 0.713369 on 1 procs for 953 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.421298687 -235.421619373 -235.421619373 Force two-norm initial, final = 0.236314 8.30391e-06 Force max component initial, final = 0.173057 8.00838e-06 Final line search alpha, max atom move = 1 8.00838e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49705 | 0.49705 | 0.49705 | 0.0 | 69.68 Neigh | 0.036799 | 0.036799 | 0.036799 | 0.0 | 5.16 Comm | 0.069909 | 0.069909 | 0.069909 | 0.0 | 9.80 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.13 Other | | 0.1085 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241823 -235.43356 -235.43356 -69.606644 -0.25442484 -76.016722 -132.54879 -235.43356 0 241900 -235.43408 -235.43408 -14.881524 -12.122206 -12.384166 -20.138199 -235.43408 0 242000 -235.4342 -235.4342 -2.9952082 -6.8454281 -6.344479 4.2042825 -235.4342 0 242100 -235.43428 -235.43428 -7.7349182 -5.7562549 -6.0999015 -11.348598 -235.43428 0 242200 -235.4343 -235.4343 0.57916233 1.9377072 0.2720974 -0.47231764 -235.4343 0 242300 -235.4343 -235.4343 0.046288402 -0.082042545 0.16608351 0.054824245 -235.4343 0 242400 -235.4343 -235.4343 0.042849785 0.11264661 0.20508589 -0.18918315 -235.4343 0 242500 -235.4343 -235.4343 0.022335463 0.031092453 -0.034327066 0.070241001 -235.4343 0 242600 -235.4343 -235.4343 0.040884497 0.031480097 0.058223672 0.032949721 -235.4343 0 242700 -235.4343 -235.4343 0.00039938595 0.00041022414 0.00072601844 6.1915263e-05 -235.4343 0 242800 -235.4343 -235.4343 -4.0391594e-06 -0.00012242972 -1.2739871e-05 0.00012305212 -235.4343 0 242900 -235.4343 -235.4343 1.132658e-07 -3.4564557e-06 4.7646477e-06 -9.6839466e-07 -235.4343 0 242992 -235.4343 -235.4343 7.8282811e-08 1.7687487e-07 6.0185163e-08 -2.2115963e-09 -235.4343 0 Loop time of 1.10912 on 1 procs for 1169 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.433560669 -235.434301151 -235.434301151 Force two-norm initial, final = 0.332296 4.32965e-10 Force max component initial, final = 0.284139 3.78974e-10 Final line search alpha, max atom move = 1 3.78974e-10 Iterations, force evaluations = 1169 2337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67625 | 0.67625 | 0.67625 | 0.0 | 60.97 Neigh | 0.2226 | 0.2226 | 0.2226 | 0.0 | 20.07 Comm | 0.049521 | 0.049521 | 0.049521 | 0.0 | 4.46 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.09 Other | | 0.1595 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 536 Dangerous builds = 517 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242992 -235.43979 -235.43979 -114.51384 -49.019234 -97.185573 -197.33672 -235.43979 0 243000 -235.44124 -235.44124 -1.3918038 -33.679728 54.977316 -25.472999 -235.44124 0 243100 -235.44138 -235.44138 -2.3008032 0.1376185 -0.021010666 -7.0190173 -235.44138 0 243200 -235.44142 -235.44142 13.210823 11.763807 11.845689 16.022974 -235.44142 0 243300 -235.44156 -235.44156 -0.1668908 -0.24598555 -2.0331247 1.7784379 -235.44156 0 243400 -235.44156 -235.44156 -0.0025822742 0.12186139 -0.0453531 -0.084255115 -235.44156 0 243500 -235.44156 -235.44156 -0.022471938 0.03592788 -0.075867111 -0.027476582 -235.44156 0 243600 -235.44156 -235.44156 -0.015023238 -0.046556408 0.009045912 -0.0075592186 -235.44156 0 243700 -235.44156 -235.44156 0.0056985666 -0.13514467 0.1911085 -0.038868128 -235.44156 0 243800 -235.44157 -235.44157 0.0022431592 -0.015726683 0.012689878 0.0097662824 -235.44157 0 243900 -235.44157 -235.44157 -0.00010539147 0.0005516654 -0.0055455539 0.0046777141 -235.44157 0 244000 -235.44157 -235.44157 -0.00015862239 0.00010723505 -0.00068621628 0.00010311405 -235.44157 0 244077 -235.44157 -235.44157 -3.6988557e-07 4.4650709e-05 -4.3812529e-05 -1.9478368e-06 -235.44157 0 Loop time of 0.984932 on 1 procs for 1085 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.439791289 -235.441565001 -235.441565001 Force two-norm initial, final = 0.490007 2.4037e-07 Force max component initial, final = 0.42297 9.56596e-08 Final line search alpha, max atom move = 0.5 4.78298e-08 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63038 | 0.63038 | 0.63038 | 0.0 | 64.00 Neigh | 0.23999 | 0.23999 | 0.23999 | 0.0 | 24.37 Comm | 0.041583 | 0.041583 | 0.041583 | 0.0 | 4.22 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.10 Other | | 0.0718 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 494 Dangerous builds = 466 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244077 -235.44397 -235.44397 -127.1517 -63.341371 -104.94595 -213.16779 -235.44397 0 244100 -235.44569 -235.44569 -20.433956 -52.012844 -56.368293 47.079269 -235.44569 0 244200 -235.44584 -235.44584 3.7969313 4.9376193 5.0718149 1.3813598 -235.44584 0 244300 -235.44598 -235.44598 -4.1883548 6.9466623 -11.973692 -7.5380345 -235.44598 0 244400 -235.44601 -235.44601 0.3655961 0.32969864 0.36503772 0.40205195 -235.44601 0 244500 -235.44601 -235.44601 -0.050669495 -0.044444854 0.029916145 -0.13747978 -235.44601 0 244600 -235.44601 -235.44601 -0.011265398 0.045907756 -0.070269655 -0.009434294 -235.44601 0 244700 -235.44601 -235.44601 -0.0099716524 -0.00027216742 -0.034723762 0.0050809722 -235.44601 0 244800 -235.44601 -235.44601 -0.0041718588 -0.0064446 -0.014953196 0.0088822199 -235.44601 0 244900 -235.44601 -235.44601 -0.00049492809 -0.0019701091 -0.00829717 0.0087824948 -235.44601 0 244915 -235.44601 -235.44601 -8.2752949e-05 0.00011705646 -0.0017743568 0.0014090415 -235.44601 0 Loop time of 0.801361 on 1 procs for 838 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.44397248 -235.446012921 -235.446012921 Force two-norm initial, final = 0.534488 5.56226e-06 Force max component initial, final = 0.456805 3.80169e-06 Final line search alpha, max atom move = 1 3.80169e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53695 | 0.53695 | 0.53695 | 0.0 | 67.00 Neigh | 0.16505 | 0.16505 | 0.16505 | 0.0 | 20.60 Comm | 0.032898 | 0.032898 | 0.032898 | 0.0 | 4.11 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.06553 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 418 Dangerous builds = 385 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244915 -235.44112 -235.44112 -76.581402 -27.956246 -97.97439 -103.81357 -235.44112 0 245000 -235.44146 -235.44146 -1.6594105 -2.0473613 -0.47768106 -2.4531892 -235.44146 0 245100 -235.44147 -235.44147 -0.027328358 0.11945641 -0.38580271 0.18436122 -235.44147 0 245200 -235.44147 -235.44147 0.084379291 0.12615597 0.10047746 0.026504445 -235.44147 0 245300 -235.44147 -235.44147 0.0016334711 0.0035834972 0.0027831709 -0.0014662549 -235.44147 0 245400 -235.44147 -235.44147 0.0012014817 0.0072934692 0.0024151675 -0.0061041917 -235.44147 0 245500 -235.44147 -235.44147 0.00031869472 -1.5378231e-05 0.0010461285 -7.4666123e-05 -235.44147 0 245600 -235.44147 -235.44147 2.5052572e-06 -4.8881813e-06 -1.6162956e-05 2.8566908e-05 -235.44147 0 245700 -235.44147 -235.44147 2.9712197e-05 1.436442e-05 1.9679252e-05 5.5092918e-05 -235.44147 0 245800 -235.44147 -235.44147 -6.1066059e-06 -4.7313571e-06 -6.9575211e-06 -6.6309396e-06 -235.44147 0 245900 -235.44147 -235.44147 -7.8701228e-08 -6.666596e-08 -9.4635717e-08 -7.4802006e-08 -235.44147 0 245960 -235.44147 -235.44147 7.3780216e-09 4.3723292e-09 1.942834e-08 -1.6666042e-09 -235.44147 0 Loop time of 0.7426 on 1 procs for 1045 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.441118398 -235.441465575 -235.441465575 Force two-norm initial, final = 0.313701 4.87299e-11 Force max component initial, final = 0.222415 4.16315e-11 Final line search alpha, max atom move = 1 4.16315e-11 Iterations, force evaluations = 1045 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60283 | 0.60283 | 0.60283 | 0.0 | 81.18 Neigh | 0.0089662 | 0.0089662 | 0.0089662 | 0.0 | 1.21 Comm | 0.031987 | 0.031987 | 0.031987 | 0.0 | 4.31 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.13 Other | | 0.09771 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 245960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245960 -235.42058 -235.42058 -8.894396 4.8272868 -74.971355 43.460881 -235.42058 0 246000 -235.4208 -235.4208 -9.4841742 -12.18084 -15.212447 -1.0592352 -235.4208 0 246100 -235.42084 -235.42084 0.4264203 0.62171432 -0.0073344192 0.664881 -235.42084 0 246200 -235.42084 -235.42084 -0.15097302 -0.29166818 -0.16868389 0.0074330046 -235.42084 0 246300 -235.42084 -235.42084 -0.043488782 -0.051721937 -0.024840797 -0.05390361 -235.42084 0 246400 -235.42084 -235.42084 2.9895867e-05 0.00032803294 0.00028419616 -0.00052254149 -235.42084 0 246500 -235.42084 -235.42084 -3.7422362e-08 -2.1259083e-07 2.2408352e-07 -1.2375977e-07 -235.42084 0 246600 -235.42084 -235.42084 4.0663809e-08 4.2208268e-08 3.7379429e-08 4.240373e-08 -235.42084 0 246605 -235.42084 -235.42084 -2.1079732e-08 -2.1825632e-09 -2.3112529e-08 -3.7944105e-08 -235.42084 0 Loop time of 0.541712 on 1 procs for 645 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.420582451 -235.420841 -235.420841 Force two-norm initial, final = 0.189419 1.08648e-10 Force max component initial, final = 0.160599 8.12586e-11 Final line search alpha, max atom move = 1 8.12586e-11 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42664 | 0.42664 | 0.42664 | 0.0 | 78.76 Neigh | 0.036834 | 0.036834 | 0.036834 | 0.0 | 6.80 Comm | 0.013496 | 0.013496 | 0.013496 | 0.0 | 2.49 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.12 Other | | 0.06399 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 166 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246605 -235.38318 -235.38318 73.142535 41.512634 -28.423638 206.33861 -235.38318 0 246700 -235.38546 -235.38546 -8.4792304 -7.2000645 -5.619409 -12.618218 -235.38546 0 246800 -235.38555 -235.38555 -37.941113 -45.118347 -56.09461 -12.610382 -235.38555 0 246900 -235.38565 -235.38565 1.4127632 1.2507424 1.2113246 1.7762228 -235.38565 0 247000 -235.38565 -235.38565 0.078122463 0.085030849 0.13492192 0.01441462 -235.38565 0 247100 -235.38565 -235.38565 -0.0032111735 0.056948161 -0.095503632 0.028921951 -235.38565 0 247200 -235.38565 -235.38565 0.0015696985 -0.01013612 0.018030072 -0.0031848562 -235.38565 0 247300 -235.38565 -235.38565 0.0003352475 -0.00067663582 0.00020386986 0.0014785085 -235.38565 0 247342 -235.38565 -235.38565 0.00055235034 0.00033094224 -0.00050786589 0.0018339747 -235.38565 0 Loop time of 0.729324 on 1 procs for 737 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.38317695 -235.38565298 -235.38565298 Force two-norm initial, final = 0.468097 4.14487e-06 Force max component initial, final = 0.441985 3.92663e-06 Final line search alpha, max atom move = 1 3.92663e-06 Iterations, force evaluations = 737 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33322 | 0.33322 | 0.33322 | 0.0 | 45.69 Neigh | 0.2212 | 0.2212 | 0.2212 | 0.0 | 30.33 Comm | 0.088961 | 0.088961 | 0.088961 | 0.0 | 12.20 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.08512 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 396 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247342 -235.3401 -235.3401 168.32536 88.363454 55.740414 360.8722 -235.3401 0 247400 -235.34602 -235.34602 -6.386607 -5.1214195 -3.5909667 -10.447435 -235.34602 0 247500 -235.34619 -235.34619 -24.371941 -26.148056 -29.412722 -17.555044 -235.34619 0 247600 -235.34638 -235.34638 -0.0087042896 -4.2073517 5.2725562 -1.0913173 -235.34638 0 247700 -235.3464 -235.3464 0.1143015 0.077601646 0.24784136 0.017461482 -235.3464 0 247800 -235.3464 -235.3464 -0.093181027 -0.097895301 -0.11651518 -0.0651326 -235.3464 0 247900 -235.3464 -235.3464 0.003293729 0.054796238 -0.038629113 -0.0062859376 -235.3464 0 248000 -235.3464 -235.3464 0.0033800198 0.030524954 -0.0095938048 -0.010791089 -235.3464 0 248100 -235.3464 -235.3464 -5.0332024e-05 0.0032883313 -0.0034284534 -1.0874021e-05 -235.3464 0 248200 -235.3464 -235.3464 7.0260686e-06 -4.0005145e-05 -0.00015777276 0.00021885612 -235.3464 0 248300 -235.3464 -235.3464 -5.5654567e-06 -7.9794869e-06 -8.227464e-06 -4.8941922e-07 -235.3464 0 248400 -235.3464 -235.3464 -2.9592423e-07 -3.3905398e-07 -2.9130259e-07 -2.5741613e-07 -235.3464 0 248426 -235.3464 -235.3464 1.8570517e-10 -9.9544711e-09 4.0200036e-09 6.491583e-09 -235.3464 0 Loop time of 0.938649 on 1 procs for 1084 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.3401035 -235.346398156 -235.346398156 Force two-norm initial, final = 0.821756 3.69341e-11 Force max component initial, final = 0.773098 2.13385e-11 Final line search alpha, max atom move = 0.5 1.06692e-11 Iterations, force evaluations = 1084 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.692 | 0.692 | 0.692 | 0.0 | 73.72 Neigh | 0.11961 | 0.11961 | 0.11961 | 0.0 | 12.74 Comm | 0.024031 | 0.024031 | 0.024031 | 0.0 | 2.56 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.11 Other | | 0.1018 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 339 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248426 -235.30438 -235.30438 224.15439 103.6488 140.61593 428.19845 -235.30438 0 248500 -235.31139 -235.31139 2.4253273 -0.75378108 1.548414 6.4813489 -235.31139 0 248600 -235.31157 -235.31157 1.967991 3.0337873 2.9025208 -0.032335143 -235.31157 0 248700 -235.31161 -235.31161 2.831342 2.7995262 3.6375544 2.0569453 -235.31161 0 248800 -235.31161 -235.31161 0.0066034305 0.12692322 0.042069518 -0.14918245 -235.31161 0 248900 -235.31161 -235.31161 0.0033787687 0.011144848 0.0025540883 -0.00356263 -235.31161 0 249000 -235.31161 -235.31161 0.0032380337 0.010240798 -0.0060369455 0.005510249 -235.31161 0 249002 -235.31161 -235.31161 0.0018708646 0.0030311973 0.0018713852 0.00071001129 -235.31161 0 Loop time of 0.358468 on 1 procs for 576 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.304377053 -235.311608352 -235.311608352 Force two-norm initial, final = 1.0062 1.04965e-05 Force max component initial, final = 0.917701 6.50258e-06 Final line search alpha, max atom move = 1 6.50258e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23329 | 0.23329 | 0.23329 | 0.0 | 65.08 Neigh | 0.075213 | 0.075213 | 0.075213 | 0.0 | 20.98 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 4.19 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.16 Other | | 0.03427 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 269 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 : 249002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249002 -235.27571 -235.27571 240.31366 116.88262 174.59385 429.46451 -235.27571 0 249100 -235.2816 -235.2816 5.346898 2.7962045 1.814429 11.430061 -235.2816 0 249200 -235.28171 -235.28171 -0.261913 0.07421358 -0.8129774 -0.046975173 -235.28171 0 249300 -235.28172 -235.28172 0.25021171 0.74589631 0.0016338857 0.0031049493 -235.28172 0 249400 -235.28172 -235.28172 0.11100518 0.10351639 0.097992979 0.13150619 -235.28172 0 249500 -235.28172 -235.28172 0.083957286 0.12977464 0.0038009302 0.11829629 -235.28172 0 249600 -235.28172 -235.28172 0.014575255 0.011586842 0.0090982903 0.023040633 -235.28172 0 249700 -235.28172 -235.28172 0.013519559 -0.0070158163 0.028604886 0.018969607 -235.28172 0 249795 -235.28172 -235.28172 -0.018623761 -0.02029118 -0.018335692 -0.017244411 -235.28172 0 Loop time of 0.479682 on 1 procs for 793 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.275710215 -235.281716359 -235.281716359 Force two-norm initial, final = 1.03788 6.94372e-05 Force max component initial, final = 0.920882 4.35484e-05 Final line search alpha, max atom move = 1 4.35484e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32238 | 0.32238 | 0.32238 | 0.0 | 67.21 Neigh | 0.040125 | 0.040125 | 0.040125 | 0.0 | 8.36 Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 3.49 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.17 Other | | 0.09946 | | | 20.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 176 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 : 249795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249795 -235.24881 -235.24881 206.54418 101.88782 154.13718 363.60754 -235.24881 0 249800 -235.24967 -235.24967 -183.74139 -61.138687 -191.11427 -298.97122 -235.24967 0 249900 -235.25197 -235.25197 -4.1944877 -4.0760176 -4.7433805 -3.764065 -235.25197 0 250000 -235.25199 -235.25199 -0.50493385 -0.3304243 -0.6342924 -0.55008485 -235.25199 0 250100 -235.252 -235.252 -0.92006145 0.55241294 -2.0667282 -1.2458691 -235.252 0 250200 -235.252 -235.252 -0.029848696 -0.034256038 -0.030746268 -0.02454378 -235.252 0 250300 -235.252 -235.252 -0.00069108556 0.00077652987 -0.00321236 0.00036257346 -235.252 0 250400 -235.252 -235.252 -0.0034506993 -0.001724574 -0.0012210576 -0.0074064664 -235.252 0 250479 -235.252 -235.252 0.0013040442 0.0017871142 0.0013799074 0.00074511092 -235.252 0 Loop time of 0.5689 on 1 procs for 684 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.24880554 -235.251997465 -235.251997465 Force two-norm initial, final = 0.883393 5.60901e-06 Force max component initial, final = 0.780038 3.83635e-06 Final line search alpha, max atom move = 1 3.83635e-06 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36398 | 0.36398 | 0.36398 | 0.0 | 63.98 Neigh | 0.044467 | 0.044467 | 0.044467 | 0.0 | 7.82 Comm | 0.029531 | 0.029531 | 0.029531 | 0.0 | 5.19 Output | 0.016229 | 0.016229 | 0.016229 | 0.0 | 2.85 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.11 Other | | 0.1141 | | | 20.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 143 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250479 -235.21716 -235.21716 221.22379 110.12225 161.98691 391.56219 -235.21716 0 250500 -235.22038 -235.22038 -0.27255504 -19.558556 30.535529 -11.794637 -235.22038 0 250600 -235.22084 -235.22084 -0.98021766 -2.1138173 -1.1304474 0.30361166 -235.22084 0 250700 -235.22085 -235.22085 -0.32460871 -0.14200561 -1.1663991 0.3345786 -235.22085 0 250800 -235.22085 -235.22085 -0.11754601 -0.26385625 0.0077845747 -0.096566368 -235.22085 0 250900 -235.22085 -235.22085 -0.0014894813 -0.0056583445 -0.0054245402 0.0066144408 -235.22085 0 251000 -235.22085 -235.22085 -0.043486523 -0.057977291 -0.033334799 -0.03914748 -235.22085 0 251013 -235.22085 -235.22085 0.0014375447 0.0028519524 0.0012199471 0.00024073451 -235.22085 0 Loop time of 0.47767 on 1 procs for 534 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.217157829 -235.220849338 -235.220849338 Force two-norm initial, final = 0.948214 8.64353e-06 Force max component initial, final = 0.840295 6.12429e-06 Final line search alpha, max atom move = 1 6.12429e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30415 | 0.30415 | 0.30415 | 0.0 | 63.67 Neigh | 0.087922 | 0.087922 | 0.087922 | 0.0 | 18.41 Comm | 0.012207 | 0.012207 | 0.012207 | 0.0 | 2.56 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.07279 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 182 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251013 -235.19183 -235.19183 291.5456 183.56468 201.88084 489.19127 -235.19183 0 251100 -235.19813 -235.19813 2.8064243 2.4867162 2.5887346 3.3438222 -235.19813 0 251200 -235.19819 -235.19819 -2.9434544 -0.79973473 -0.16740797 -7.8632204 -235.19819 0 251300 -235.19821 -235.19821 0.36297683 0.29991703 0.38808539 0.40092807 -235.19821 0 251400 -235.19821 -235.19821 -0.011447673 -0.0255152 0.017074752 -0.025902572 -235.19821 0 251500 -235.19821 -235.19821 -4.8963706e-05 -0.00029541463 8.5698244e-05 6.282527e-05 -235.19821 0 251600 -235.19821 -235.19821 -0.00010389023 -9.7279106e-05 -5.9700672e-05 -0.0001546909 -235.19821 0 251700 -235.19821 -235.19821 -7.8153082e-08 -1.916366e-06 2.4823378e-06 -8.0043106e-07 -235.19821 0 251800 -235.19821 -235.19821 1.4190265e-08 1.2817068e-08 1.3146364e-08 1.6607363e-08 -235.19821 0 251859 -235.19821 -235.19821 1.7819178e-09 9.185016e-10 8.0251798e-10 3.6247338e-09 -235.19821 0 Loop time of 0.712626 on 1 procs for 846 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19182613 -235.198210824 -235.198210824 Force two-norm initial, final = 1.21374 1.04612e-11 Force max component initial, final = 1.05019 7.78016e-12 Final line search alpha, max atom move = 1 7.78016e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5449 | 0.5449 | 0.5449 | 0.0 | 76.46 Neigh | 0.052532 | 0.052532 | 0.052532 | 0.0 | 7.37 Comm | 0.03403 | 0.03403 | 0.03403 | 0.0 | 4.78 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.11 Other | | 0.0802 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 184 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251859 -235.186 -235.186 326.84092 241.61459 222.55698 516.35118 -235.186 0 251900 -235.19211 -235.19211 8.4021508 12.298647 12.255628 0.65217737 -235.19211 0 252000 -235.19248 -235.19248 -11.622562 -12.26455 -14.997609 -7.6055266 -235.19248 0 252100 -235.19256 -235.19256 -0.028875679 0.020739849 -0.027640759 -0.079726128 -235.19256 0 252200 -235.19256 -235.19256 0.6680836 1.0073445 0.81867048 0.1782358 -235.19256 0 252300 -235.19256 -235.19256 -0.084936204 -0.16618251 0.015168166 -0.10379427 -235.19256 0 252400 -235.19256 -235.19256 0.02619136 0.028465011 0.0060649931 0.044044077 -235.19256 0 252500 -235.19256 -235.19256 -0.018879343 -0.035295064 0.012063265 -0.03340623 -235.19256 0 252600 -235.19256 -235.19256 0.0018227967 0.005083654 0.0035574819 -0.0031727458 -235.19256 0 252700 -235.19256 -235.19256 3.0533083e-08 -9.7676217e-06 1.3552281e-05 -3.6930596e-06 -235.19256 0 252710 -235.19256 -235.19256 -0.00016300448 -0.00015024459 -0.00015510524 -0.0001836636 -235.19256 0 Loop time of 0.745134 on 1 procs for 851 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186000924 -235.192555916 -235.192555916 Force two-norm initial, final = 1.32546 6.13955e-07 Force max component initial, final = 1.10903 3.94431e-07 Final line search alpha, max atom move = 1 3.94431e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46885 | 0.46885 | 0.46885 | 0.0 | 62.92 Neigh | 0.14377 | 0.14377 | 0.14377 | 0.0 | 19.29 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 2.53 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.11 Other | | 0.1127 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 268 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252710 -235.19282 -235.19282 249.15216 190.95649 202.33687 354.1631 -235.19282 0 252800 -235.19456 -235.19456 -9.3925768 -8.6058971 -8.5880822 -10.983751 -235.19456 0 252900 -235.19463 -235.19463 -2.3082845 -6.2301424 -6.2837589 5.5890476 -235.19463 0 253000 -235.19466 -235.19466 7.0546148 8.3453831 8.3666899 4.4517714 -235.19466 0 253100 -235.19482 -235.19482 0.27169906 0.13220232 0.67662768 0.0062671635 -235.19482 0 253200 -235.19483 -235.19483 -0.43108123 -0.44720129 -0.17050538 -0.67553702 -235.19483 0 253300 -235.19483 -235.19483 -0.040467393 -0.064017103 -0.0013500847 -0.056034991 -235.19483 0 253400 -235.19483 -235.19483 -0.06397757 -0.039525745 -0.084014098 -0.068392867 -235.19483 0 253500 -235.19483 -235.19483 0.00050608514 0.004010905 0.0033262658 -0.0058189153 -235.19483 0 253568 -235.19483 -235.19483 6.3179621e-05 7.4793867e-05 -0.00021245304 0.00032719803 -235.19483 0 Loop time of 0.962863 on 1 procs for 858 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192815212 -235.194832341 -235.194832341 Force two-norm initial, final = 0.972295 2.09784e-06 Force max component initial, final = 0.761042 7.03144e-07 Final line search alpha, max atom move = 1 7.03144e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.483 | 0.483 | 0.483 | 0.0 | 50.16 Neigh | 0.3406 | 0.3406 | 0.3406 | 0.0 | 35.37 Comm | 0.027894 | 0.027894 | 0.027894 | 0.0 | 2.90 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.09 Other | | 0.1104 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 668 Dangerous builds = 639 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253568 -235.19613 -235.19613 222.9858 177.12085 184.42412 307.41241 -235.19613 0 253600 -235.19716 -235.19716 22.473084 19.444483 19.431637 28.543132 -235.19716 0 253700 -235.19752 -235.19752 -0.9028146 -2.0813661 0.22284143 -0.84991916 -235.19752 0 253800 -235.19754 -235.19754 -0.26658364 -0.43594108 0.23416167 -0.5979715 -235.19754 0 253900 -235.19754 -235.19754 -0.036003024 -0.12284252 -0.029415926 0.044249375 -235.19754 0 254000 -235.19754 -235.19754 0.060880395 0.013180112 0.079499704 0.08996137 -235.19754 0 254100 -235.19754 -235.19754 0.0082818547 0.0031133807 0.010674151 0.011058032 -235.19754 0 254200 -235.19754 -235.19754 0.0043227501 0.0044162015 0.002215855 0.0063361939 -235.19754 0 254300 -235.19754 -235.19754 0.00051054891 -0.0077586282 0.01626193 -0.0069716549 -235.19754 0 254323 -235.19754 -235.19754 -0.0001122075 0.0014252224 -0.0041840609 0.002422216 -235.19754 0 Loop time of 0.615497 on 1 procs for 755 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196134824 -235.197535361 -235.197535361 Force two-norm initial, final = 0.863075 1.13853e-05 Force max component initial, final = 0.660803 8.99577e-06 Final line search alpha, max atom move = 1 8.99577e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39615 | 0.39615 | 0.39615 | 0.0 | 64.36 Neigh | 0.086584 | 0.086584 | 0.086584 | 0.0 | 14.07 Comm | 0.027198 | 0.027198 | 0.027198 | 0.0 | 4.42 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.11 Other | | 0.1047 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 175 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 : 254323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254323 -235.19895 -235.19895 180.69631 147.6827 147.66041 246.74581 -235.19895 0 254400 -235.19981 -235.19981 0.5952227 0.52784193 0.96276443 0.29506174 -235.19981 0 254500 -235.19983 -235.19983 1.895378 2.3724426 1.4236758 1.8900156 -235.19983 0 254600 -235.19983 -235.19983 -0.013167822 -0.015479505 -0.10262149 0.078597525 -235.19983 0 254700 -235.19983 -235.19983 0.064160335 0.077689612 0.064367301 0.050424092 -235.19983 0 254800 -235.19983 -235.19983 0.00089228891 -0.00098390178 0.0030676196 0.00059314896 -235.19983 0 254900 -235.19983 -235.19983 0.0059097713 0.0068077932 0.0079147978 0.0030067229 -235.19983 0 255000 -235.19983 -235.19983 0.0022127782 0.0028298356 0.0015633359 0.0022451629 -235.19983 0 255048 -235.19983 -235.19983 -2.7418588e-05 0.00010295121 7.6498158e-05 -0.00026170513 -235.19983 0 Loop time of 0.575204 on 1 procs for 725 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19894928 -235.199834864 -235.199834864 Force two-norm initial, final = 0.697934 6.31894e-07 Force max component initial, final = 0.530553 5.62773e-07 Final line search alpha, max atom move = 1 5.62773e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38237 | 0.38237 | 0.38237 | 0.0 | 66.48 Neigh | 0.077076 | 0.077076 | 0.077076 | 0.0 | 13.40 Comm | 0.045362 | 0.045362 | 0.045362 | 0.0 | 7.89 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.12 Other | | 0.06955 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 124 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 : 255048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255048 -235.20094 -235.20094 117.64191 95.733377 96.894532 160.29782 -235.20094 0 255100 -235.20121 -235.20121 10.659003 7.6779548 7.7370616 16.561994 -235.20121 0 255200 -235.20129 -235.20129 -2.2549475 -2.3353596 -2.6824962 -1.7469868 -235.20129 0 255300 -235.2013 -235.2013 -0.12753774 -0.10058968 0.019777558 -0.3018011 -235.2013 0 255400 -235.2013 -235.2013 0.0024270093 -0.022804415 -0.046240522 0.076325965 -235.2013 0 255500 -235.2013 -235.2013 -0.0089839902 -0.0091820739 0.0047880964 -0.022557993 -235.2013 0 255600 -235.2013 -235.2013 -0.021063813 -0.011955755 -0.027191652 -0.024044031 -235.2013 0 255700 -235.2013 -235.2013 -0.0072778531 -0.022304013 0.0013138019 -0.00084334824 -235.2013 0 255800 -235.2013 -235.2013 -0.0053587388 -0.0044939799 -0.00051870625 -0.01106353 -235.2013 0 255900 -235.2013 -235.2013 -0.0016299926 -0.001341481 -0.0015035267 -0.0020449702 -235.2013 0 256000 -235.2013 -235.2013 -0.00025205571 -0.00029143065 -0.00029758142 -0.00016715505 -235.2013 0 256024 -235.2013 -235.2013 -1.4726153e-05 -8.4105364e-06 1.1504817e-05 -4.7272739e-05 -235.2013 0 Loop time of 0.867311 on 1 procs for 976 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200944908 -235.201303263 -235.201303263 Force two-norm initial, final = 0.454206 1.16399e-07 Force max component initial, final = 0.344754 1.01676e-07 Final line search alpha, max atom move = 1 1.01676e-07 Iterations, force evaluations = 976 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56034 | 0.56034 | 0.56034 | 0.0 | 64.61 Neigh | 0.15648 | 0.15648 | 0.15648 | 0.0 | 18.04 Comm | 0.048553 | 0.048553 | 0.048553 | 0.0 | 5.60 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.11 Other | | 0.1008 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 280 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256024 -235.20178 -235.20178 49.225414 39.280515 40.792833 67.602896 -235.20178 0 256100 -235.20184 -235.20184 -0.20583206 -0.1439155 -0.25225 -0.22133069 -235.20184 0 256200 -235.20185 -235.20185 0.22011896 0.23926061 0.20032063 0.22077563 -235.20185 0 256300 -235.20185 -235.20185 -0.0032118145 -0.0037193793 -0.0033635079 -0.0025525562 -235.20185 0 256400 -235.20185 -235.20185 6.2150439e-06 -1.3398169e-05 -1.3547879e-05 4.559118e-05 -235.20185 0 256450 -235.20185 -235.20185 4.2331212e-09 9.8612022e-07 8.8589302e-07 -1.8593139e-06 -235.20185 0 Loop time of 0.317745 on 1 procs for 426 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.201784551 -235.201845985 -235.201845985 Force two-norm initial, final = 0.19043 9.03984e-09 Force max component initial, final = 0.145416 3.99953e-09 Final line search alpha, max atom move = 0.5 1.99977e-09 Iterations, force evaluations = 426 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25459 | 0.25459 | 0.25459 | 0.0 | 80.12 Neigh | 0.008642 | 0.008642 | 0.008642 | 0.0 | 2.72 Comm | 0.0069771 | 0.0069771 | 0.0069771 | 0.0 | 2.20 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.12 Other | | 0.04708 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256450 -235.20174 -235.20174 -10.891947 -8.7299282 -8.8814812 -15.064431 -235.20174 0 256500 -235.20175 -235.20175 0.0032095435 -0.742189 0.29655486 0.45526277 -235.20175 0 256600 -235.20175 -235.20175 0.0081784385 0.0039777884 0.0057865008 0.014771026 -235.20175 0 256700 -235.20175 -235.20175 4.6609978e-06 -4.300789e-05 -4.2041216e-05 9.9032099e-05 -235.20175 0 256709 -235.20175 -235.20175 -5.2723225e-06 -4.7536338e-05 -2.4930653e-05 5.6650024e-05 -235.20175 0 Loop time of 0.165491 on 1 procs for 259 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201744991 -235.201748123 -235.201748123 Force two-norm initial, final = 0.0422217 3.48154e-07 Force max component initial, final = 0.0324061 1.21863e-07 Final line search alpha, max atom move = 1 1.21863e-07 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1328 | 0.1328 | 0.1328 | 0.0 | 80.24 Neigh | 0.01607 | 0.01607 | 0.01607 | 0.0 | 9.71 Comm | 0.0038702 | 0.0038702 | 0.0038702 | 0.0 | 2.34 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.14 Other | | 0.01247 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256709 -235.20073 -235.20073 -74.37974 -60.367822 -62.101668 -100.66973 -235.20073 0 256800 -235.20087 -235.20087 1.8935376 -0.17507879 1.2493159 4.6063756 -235.20087 0 256900 -235.20087 -235.20087 -0.29877387 -0.4314783 -0.030821818 -0.43402148 -235.20087 0 257000 -235.20087 -235.20087 -0.27943472 -0.37964222 -0.49315635 0.034494401 -235.20087 0 257100 -235.20087 -235.20087 -0.033226416 -0.22405562 0.073789271 0.050587102 -235.20087 0 257200 -235.20087 -235.20087 -0.00070485679 0.0069664263 -0.0067452638 -0.0023357329 -235.20087 0 257300 -235.20087 -235.20087 -0.00074826054 -0.0017122349 -0.00070005542 0.00016750871 -235.20087 0 257400 -235.20087 -235.20087 -3.5659636e-05 -0.00018062413 -6.0110052e-05 0.00013375527 -235.20087 0 257421 -235.20087 -235.20087 -8.3375643e-08 1.8188656e-06 -1.8763739e-06 -1.9261864e-07 -235.20087 0 Loop time of 0.539127 on 1 procs for 712 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.200733977 -235.200869089 -235.200869089 Force two-norm initial, final = 0.286708 1.44303e-07 Force max component initial, final = 0.216554 4.19548e-08 Final line search alpha, max atom move = 0.5 2.09774e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42824 | 0.42824 | 0.42824 | 0.0 | 79.43 Neigh | 0.029595 | 0.029595 | 0.029595 | 0.0 | 5.49 Comm | 0.024281 | 0.024281 | 0.024281 | 0.0 | 4.50 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.12 Other | | 0.05626 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 76 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 : 257421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257421 -235.19856 -235.19856 -145.94287 -121.38795 -121.25433 -195.18631 -235.19856 0 257500 -235.19908 -235.19908 0.64873398 1.4527124 -2.3032964 2.7967859 -235.19908 0 257600 -235.19909 -235.19909 -0.23742535 -0.2751876 -0.24612371 -0.19096475 -235.19909 0 257700 -235.19909 -235.19909 -0.37719918 -0.28584712 -0.28922841 -0.55652201 -235.19909 0 257800 -235.19909 -235.19909 -0.020375569 -0.039921159 -0.0056989955 -0.015506553 -235.19909 0 257806 -235.19909 -235.19909 -0.0037871325 -0.0030238372 -0.0025914948 -0.0057460654 -235.19909 0 Loop time of 0.336161 on 1 procs for 385 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198562985 -235.199085264 -235.199085264 Force two-norm initial, final = 0.56102 1.79844e-05 Force max component initial, final = 0.419834 1.23585e-05 Final line search alpha, max atom move = 1 1.23585e-05 Iterations, force evaluations = 385 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21546 | 0.21546 | 0.21546 | 0.0 | 64.09 Neigh | 0.040306 | 0.040306 | 0.040306 | 0.0 | 11.99 Comm | 0.020781 | 0.020781 | 0.020781 | 0.0 | 6.18 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.11 Other | | 0.05918 | | | 17.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 106 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257806 -235.19548 -235.19548 -206.46242 -171.31691 -173.23692 -274.83343 -235.19548 0 257900 -235.19652 -235.19652 -0.70580076 -1.1617796 -1.1242974 0.16867472 -235.19652 0 258000 -235.19654 -235.19654 -0.53033646 -0.45986689 -0.83397966 -0.29716283 -235.19654 0 258100 -235.19654 -235.19654 -0.12533362 0.042870215 -0.46366592 0.044794839 -235.19654 0 258200 -235.19654 -235.19654 -0.18934796 -0.15734857 -0.22080475 -0.18989055 -235.19654 0 258300 -235.19654 -235.19654 -0.011209081 -0.01338215 -0.0049098907 -0.015335203 -235.19654 0 258400 -235.19654 -235.19654 -0.00010094709 0.0040012015 -0.0016843928 -0.00261965 -235.19654 0 258409 -235.19654 -235.19654 -0.00052022907 0.0012759255 -0.0036702501 0.00083363734 -235.19654 0 Loop time of 0.540449 on 1 procs for 603 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195479805 -235.196543451 -235.196543451 Force two-norm initial, final = 0.792649 1.00986e-05 Force max component initial, final = 0.591041 7.89147e-06 Final line search alpha, max atom move = 1 7.89147e-06 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37295 | 0.37295 | 0.37295 | 0.0 | 69.01 Neigh | 0.10023 | 0.10023 | 0.10023 | 0.0 | 18.55 Comm | 0.013456 | 0.013456 | 0.013456 | 0.0 | 2.49 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.11 Other | | 0.0531 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 154 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258409 -235.19241 -235.19241 -234.08626 -187.24438 -199.65644 -315.35798 -235.19241 0 258500 -235.19386 -235.19386 -1.3941378 -2.8888461 -3.8716379 2.5780707 -235.19386 0 258600 -235.1939 -235.1939 1.9395984 0.70954067 3.4278246 1.68143 -235.1939 0 258700 -235.1939 -235.1939 -0.21015832 -0.20929844 -0.91721178 0.49603527 -235.1939 0 258800 -235.1939 -235.1939 0.00080992815 0.0022098162 -0.014833773 0.015053741 -235.1939 0 258821 -235.1939 -235.1939 -0.0013800466 -0.00049012195 -0.0032658629 -0.00038415484 -235.1939 0 Loop time of 0.401202 on 1 procs for 412 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192412519 -235.193900646 -235.193900646 Force two-norm initial, final = 0.900945 8.22117e-06 Force max component initial, final = 0.678013 7.02002e-06 Final line search alpha, max atom move = 1 7.02002e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23171 | 0.23171 | 0.23171 | 0.0 | 57.75 Neigh | 0.12226 | 0.12226 | 0.12226 | 0.0 | 30.47 Comm | 0.010324 | 0.010324 | 0.010324 | 0.0 | 2.57 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.10 Other | | 0.03644 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 166 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 : 258821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258821 -235.19031 -235.19031 -252.59621 -194.00978 -208.76508 -355.01377 -235.19031 0 258900 -235.1917 -235.1917 -12.771453 -0.42172123 -0.61600573 -37.276632 -235.1917 0 259000 -235.19221 -235.19221 14.902228 8.7008488 8.967433 27.038401 -235.19221 0 259100 -235.19241 -235.19241 -11.711563 -14.662592 -14.621509 -5.8505892 -235.19241 0 259200 -235.1927 -235.1927 -3.5651408 -3.1860019 -3.1423025 -4.367118 -235.1927 0 259300 -235.1928 -235.1928 -4.0140728 -6.1021226 -2.4073875 -3.5327083 -235.1928 0 259400 -235.19281 -235.19281 -1.6247056 -1.6154549 -1.7163375 -1.5423245 -235.19281 0 259500 -235.19281 -235.19281 -0.012647365 -0.10113998 0.025611052 0.037586833 -235.19281 0 259600 -235.19281 -235.19281 -0.0010267112 -0.0027283696 0.0018247676 -0.0021765316 -235.19281 0 259691 -235.19281 -235.19281 0.0026033023 0.00074583683 0.0031065937 0.0039574763 -235.19281 0 Loop time of 1.08555 on 1 procs for 870 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190308154 -235.192806714 -235.192806714 Force two-norm initial, final = 0.982622 1.09872e-05 Force max component initial, final = 0.763036 8.50577e-06 Final line search alpha, max atom move = 1 8.50577e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60848 | 0.60848 | 0.60848 | 0.0 | 56.05 Neigh | 0.33469 | 0.33469 | 0.33469 | 0.0 | 30.83 Comm | 0.056207 | 0.056207 | 0.056207 | 0.0 | 5.18 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.08 Other | | 0.0851 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 838 Dangerous builds = 800 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259691 -235.1982 -235.1982 -302.0965 -219.19919 -217.22454 -469.86578 -235.1982 0 259700 -235.19917 -235.19917 -52.540139 -65.892555 -65.546054 -26.181808 -235.19917 0 259800 -235.20254 -235.20254 -17.405033 -0.15127244 -1.225164 -50.838662 -235.20254 0 259900 -235.20351 -235.20351 19.243992 10.430651 11.17143 36.129894 -235.20351 0 260000 -235.2039 -235.2039 -16.526978 -20.60985 -20.391151 -8.579934 -235.2039 0 260100 -235.20433 -235.20433 6.2634993 3.4596877 3.6832821 11.647528 -235.20433 0 260200 -235.20438 -235.20438 -6.1899545 -7.9447395 -7.8452234 -2.7799007 -235.20438 0 260300 -235.20441 -235.20441 -2.2668922 -0.088395808 -0.25687125 -6.4554096 -235.20441 0 260400 -235.20444 -235.20444 -5.6981927 -4.3671289 -4.4874387 -8.2400105 -235.20444 0 260500 -235.20469 -235.20469 -4.1369849 -5.3117497 -5.5437794 -1.5554257 -235.20469 0 260600 -235.20474 -235.20474 -0.30512198 0.612205 -2.7351642 1.2075933 -235.20474 0 260700 -235.20474 -235.20474 -0.12616626 -0.075923044 -0.12284634 -0.1797294 -235.20474 0 260800 -235.20474 -235.20474 -0.099186816 -0.13384076 -0.084580655 -0.079139035 -235.20474 0 260900 -235.20474 -235.20474 -0.0020528434 -0.0016324716 -0.0022494617 -0.0022765968 -235.20474 0 260914 -235.20474 -235.20474 -0.00047093994 -0.00048615291 -0.00026135606 -0.00066531086 -235.20474 0 Loop time of 1.67185 on 1 procs for 1223 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198196934 -235.204741444 -235.204741444 Force two-norm initial, final = 1.21649 1.92161e-06 Force max component initial, final = 1.00951 1.42965e-06 Final line search alpha, max atom move = 1 1.42965e-06 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76218 | 0.76218 | 0.76218 | 0.0 | 45.59 Neigh | 0.64494 | 0.64494 | 0.64494 | 0.0 | 38.58 Comm | 0.133 | 0.133 | 0.133 | 0.0 | 7.96 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.08 Other | | 0.1302 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1412 Dangerous builds = 1260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260914 -235.22666 -235.22666 -262.35992 -158.01001 -192.69095 -436.37879 -235.22666 0 261000 -235.22988 -235.22988 29.63597 41.568154 42.324466 5.0152904 -235.22988 0 261100 -235.23084 -235.23084 -21.674293 -19.670491 -19.724758 -25.627632 -235.23084 0 261200 -235.23117 -235.23117 -6.4325822 -14.372896 -14.755464 9.8306134 -235.23117 0 261300 -235.23161 -235.23161 -5.2281839 -3.5116507 -3.4660828 -8.7068183 -235.23161 0 261400 -235.23184 -235.23184 -3.3051737 -2.411586 -7.6479481 0.14401318 -235.23184 0 261500 -235.23185 -235.23185 -0.30898704 -0.092258803 -0.83899006 0.0042877418 -235.23185 0 261600 -235.23185 -235.23185 -0.080057441 -0.049011897 -0.11686025 -0.074300176 -235.23185 0 261700 -235.23185 -235.23185 -0.0069791632 0.032465979 -0.044940701 -0.0084627671 -235.23185 0 261800 -235.23185 -235.23185 -0.00044702265 0.0012364548 -0.0055107499 0.0029332271 -235.23185 0 261900 -235.23185 -235.23185 6.5428448e-06 0.00010886998 -8.1395513e-05 -7.8459282e-06 -235.23185 0 261962 -235.23185 -235.23185 5.6724175e-05 0.00014558877 -0.0001179919 0.00014257565 -235.23185 0 Loop time of 0.706368 on 1 procs for 1048 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.226660364 -235.231852513 -235.231852513 Force two-norm initial, final = 1.0879 5.17913e-07 Force max component initial, final = 0.937088 3.1245e-07 Final line search alpha, max atom move = 1 3.1245e-07 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35328 | 0.35328 | 0.35328 | 0.0 | 50.01 Neigh | 0.25689 | 0.25689 | 0.25689 | 0.0 | 36.37 Comm | 0.033279 | 0.033279 | 0.033279 | 0.0 | 4.71 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.16 Other | | 0.0616 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 788 Dangerous builds = 721 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261962 -235.26031 -235.26031 -205.8221 -107.49492 -158.39588 -351.5755 -235.26031 0 262000 -235.26306 -235.26306 -11.00108 -11.425515 -11.648119 -9.9296053 -235.26306 0 262100 -235.2631 -235.2631 -2.0895332 -0.32454184 0.058924776 -6.0029825 -235.2631 0 262200 -235.26329 -235.26329 -3.0629972 -2.7241239 -3.663343 -2.8015249 -235.26329 0 262300 -235.26332 -235.26332 -1.0663849 -1.0533521 -0.95298148 -1.1928212 -235.26332 0 262400 -235.26332 -235.26332 -0.0030703456 0.008298613 -0.049830108 0.032320458 -235.26332 0 262500 -235.26332 -235.26332 -0.026179929 -0.022606851 -0.031615208 -0.02431773 -235.26332 0 262600 -235.26332 -235.26332 0.00023242014 0.003138489 -0.00058632855 -0.0018549 -235.26332 0 262700 -235.26332 -235.26332 7.3296863e-05 0.00072239811 -2.0041157e-05 -0.00048246636 -235.26332 0 262724 -235.26332 -235.26332 9.9272747e-06 -3.9875255e-06 0.00030582278 -0.00027205343 -235.26332 0 Loop time of 0.708377 on 1 procs for 762 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.260311342 -235.263316076 -235.263316076 Force two-norm initial, final = 0.866046 8.81824e-07 Force max component initial, final = 0.754646 6.56293e-07 Final line search alpha, max atom move = 1 6.56293e-07 Iterations, force evaluations = 762 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.436 | 0.436 | 0.436 | 0.0 | 61.55 Neigh | 0.16311 | 0.16311 | 0.16311 | 0.0 | 23.03 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 3.05 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.10 Other | | 0.08677 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 393 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262724 -235.289 -235.289 -194.78095 -99.108226 -156.88334 -328.3513 -235.289 0 262800 -235.29201 -235.29201 -5.7936452 -5.2348588 -5.0176228 -7.1284539 -235.29201 0 262900 -235.29215 -235.29215 -0.52803882 -5.4741001 -9.0475849 12.937569 -235.29215 0 263000 -235.29224 -235.29224 -0.044497948 0.14412404 -0.051738295 -0.22587959 -235.29224 0 263100 -235.29224 -235.29224 -0.029751441 -0.059757927 0.01748278 -0.046979176 -235.29224 0 263200 -235.29224 -235.29224 -0.045222764 0.041912771 -0.085187073 -0.092393989 -235.29224 0 263300 -235.29224 -235.29224 -0.0083401519 -0.015652199 0.0031840484 -0.012552305 -235.29224 0 263400 -235.29224 -235.29224 0.001351635 -0.016226205 0.030063015 -0.0097819054 -235.29224 0 263466 -235.29224 -235.29224 -0.010774634 -0.011117954 -0.0097824053 -0.011423542 -235.29224 0 Loop time of 0.441032 on 1 procs for 742 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.289003791 -235.292242746 -235.292242746 Force two-norm initial, final = 0.815763 4.14746e-05 Force max component initial, final = 0.704562 2.4516e-05 Final line search alpha, max atom move = 1 2.4516e-05 Iterations, force evaluations = 742 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28782 | 0.28782 | 0.28782 | 0.0 | 65.26 Neigh | 0.090095 | 0.090095 | 0.090095 | 0.0 | 20.43 Comm | 0.02005 | 0.02005 | 0.02005 | 0.0 | 4.55 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.16 Other | | 0.04225 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 371 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263466 -235.31825 -235.31825 -208.29303 -97.982032 -165.28527 -361.61179 -235.31825 0 263500 -235.32325 -235.32325 5.2022376 8.1011172 3.0436652 4.4619305 -235.32325 0 263600 -235.32333 -235.32333 -7.9910936 -7.1123788 -6.4724427 -10.388459 -235.32333 0 263700 -235.32338 -235.32338 -1.8125672 -3.4769616 -5.1128251 3.1520852 -235.32338 0 263800 -235.32342 -235.32342 4.3632862 4.8895296 5.5063143 2.6940146 -235.32342 0 263900 -235.32374 -235.32374 -23.290195 -25.608221 -36.241962 -8.020402 -235.32374 0 264000 -235.32375 -235.32375 0.45868598 0.57590753 0.084812308 0.7153381 -235.32375 0 264100 -235.32375 -235.32375 0.094412381 0.31548756 -0.27533597 0.24308555 -235.32375 0 264200 -235.32375 -235.32375 -0.26076323 -0.31175853 -0.21078143 -0.25974972 -235.32375 0 264300 -235.32375 -235.32375 0.00053593161 -0.00061720272 0.00013944606 0.0020855515 -235.32375 0 264400 -235.32375 -235.32375 0.00038519039 -0.00032903952 -0.0010057256 0.0024903363 -235.32375 0 264404 -235.32375 -235.32375 0.0022130592 0.0018026711 0.0018338632 0.0030026432 -235.32375 0 Loop time of 0.869795 on 1 procs for 938 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318249438 -235.323753267 -235.323753267 Force two-norm initial, final = 0.887613 8.75022e-06 Force max component initial, final = 0.775632 6.44175e-06 Final line search alpha, max atom move = 1 6.44175e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48678 | 0.48678 | 0.48678 | 0.0 | 55.96 Neigh | 0.22882 | 0.22882 | 0.22882 | 0.0 | 26.31 Comm | 0.078237 | 0.078237 | 0.078237 | 0.0 | 8.99 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.11 Other | | 0.07479 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 648 Dangerous builds = 553 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264404 -235.35417 -235.35417 -188.37831 -87.731167 -126.30953 -351.09422 -235.35417 0 264500 -235.36023 -235.36023 1.2795778 1.6780293 2.2484716 -0.087767416 -235.36023 0 264600 -235.36044 -235.36044 -3.0724264 -4.4347347 -2.4579865 -2.324558 -235.36044 0 264700 -235.36045 -235.36045 0.61401169 0.99465213 0.37473896 0.47264398 -235.36045 0 264800 -235.36045 -235.36045 -0.025191235 -0.040234973 -0.15159488 0.11625615 -235.36045 0 264900 -235.36045 -235.36045 0.0021643816 -0.080885845 0.036915362 0.050463628 -235.36045 0 265000 -235.36045 -235.36045 -0.0062476714 -0.006960204 -0.00061376033 -0.01116905 -235.36045 0 265100 -235.36045 -235.36045 0.0040710844 0.0014122729 0.0094917512 0.001309229 -235.36045 0 265200 -235.36045 -235.36045 -2.719847e-05 -1.8747488e-05 1.178113e-05 -7.4629051e-05 -235.36045 0 265300 -235.36045 -235.36045 -1.2923233e-06 -4.2847991e-06 -9.7611153e-08 5.0544034e-07 -235.36045 0 265400 -235.36045 -235.36045 5.5055858e-09 5.4875641e-09 5.3931001e-09 5.6360932e-09 -235.36045 0 265462 -235.36045 -235.36045 -3.5100156e-09 -3.1973642e-09 -3.2017725e-09 -4.1309102e-09 -235.36045 0 Loop time of 0.423564 on 1 procs for 1058 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.354174144 -235.360449031 -235.360449031 Force two-norm initial, final = 0.833085 1.34343e-11 Force max component initial, final = 0.752694 8.85881e-12 Final line search alpha, max atom move = 1 8.85881e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2849 | 0.2849 | 0.2849 | 0.0 | 67.26 Neigh | 0.059143 | 0.059143 | 0.059143 | 0.0 | 13.96 Comm | 0.021024 | 0.021024 | 0.021024 | 0.0 | 4.96 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.04 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.23 Other | | 0.05738 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 260 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265462 -235.39485 -235.39485 -136.36641 -84.991611 -35.591743 -288.51588 -235.39485 0 265500 -235.39724 -235.39724 -61.303968 -73.90761 -88.073286 -21.931009 -235.39724 0 265600 -235.399 -235.399 -8.7094977 -3.6882291 1.7053579 -24.145622 -235.399 0 265700 -235.3993 -235.3993 9.1788984 7.7083911 6.2336478 13.594656 -235.3993 0 265800 -235.39941 -235.39941 -7.9199136 -9.811953 -12.152062 -1.7957262 -235.39941 0 265900 -235.39968 -235.39968 -1.3288119 -3.5711828 -0.00031232135 -0.41494042 -235.39968 0 266000 -235.39972 -235.39972 -7.7139837 -5.5979296 -8.1819858 -9.3620357 -235.39972 0 266100 -235.39973 -235.39973 0.096333031 0.5231594 -0.18042921 -0.053731102 -235.39973 0 266200 -235.39973 -235.39973 -0.0046484326 -0.0054608409 -0.0078312467 -0.00065321025 -235.39973 0 266300 -235.39973 -235.39973 -0.027102584 -0.036002164 -0.024072697 -0.021232891 -235.39973 0 266400 -235.39973 -235.39973 -0.0025964417 -0.00034199576 -0.0058942214 -0.001553108 -235.39973 0 266500 -235.39973 -235.39973 -0.029849925 -0.066009923 -0.01739007 -0.0061497822 -235.39973 0 266600 -235.39973 -235.39973 -0.0010923376 -0.0066082667 -8.0616627e-06 0.0033393154 -235.39973 0 266700 -235.39973 -235.39973 -0.00048724924 -0.00030679072 -0.00077384199 -0.000381115 -235.39973 0 266800 -235.39973 -235.39973 -4.9264154e-05 -3.9481441e-05 -4.5185466e-05 -6.3125556e-05 -235.39973 0 266900 -235.39973 -235.39973 7.2733017e-09 -4.1808866e-09 1.870135e-08 7.299442e-09 -235.39973 0 266907 -235.39973 -235.39973 -2.9241928e-09 -2.6559592e-09 1.1184675e-09 -7.2350869e-09 -235.39973 0 Loop time of 1.01533 on 1 procs for 1445 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.394846002 -235.399725929 -235.399725929 Force two-norm initial, final = 0.662964 2.32392e-10 Force max component initial, final = 0.618227 7.05606e-11 Final line search alpha, max atom move = 0.5 3.52803e-11 Iterations, force evaluations = 1445 2889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71937 | 0.71937 | 0.71937 | 0.0 | 70.85 Neigh | 0.15539 | 0.15539 | 0.15539 | 0.0 | 15.30 Comm | 0.036991 | 0.036991 | 0.036991 | 0.0 | 3.64 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.13 Other | | 0.102 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 728 Dangerous builds = 628 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266907 -235.42903 -235.42903 -45.175965 -30.420391 39.69372 -144.80122 -235.42903 0 267000 -235.43038 -235.43038 0.19110639 0.20497612 0.49553138 -0.12718832 -235.43038 0 267100 -235.43039 -235.43039 0.11838768 -0.43308615 0.29604669 0.4922025 -235.43039 0 267200 -235.43039 -235.43039 -0.34109681 -0.20988851 -0.30454613 -0.5088558 -235.43039 0 267300 -235.43039 -235.43039 -0.0040118273 0.011663951 0.0046604835 -0.028359917 -235.43039 0 267400 -235.43039 -235.43039 0.00039685911 -0.00097287257 -0.0016219331 0.003785383 -235.43039 0 267468 -235.43039 -235.43039 7.7474639e-05 0.00018949035 0.00023066105 -0.00018772748 -235.43039 0 Loop time of 0.453725 on 1 procs for 561 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.429029704 -235.430393475 -235.430393475 Force two-norm initial, final = 0.338087 8.6355e-07 Force max component initial, final = 0.310185 4.93882e-07 Final line search alpha, max atom move = 1 4.93882e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35327 | 0.35327 | 0.35327 | 0.0 | 77.86 Neigh | 0.041591 | 0.041591 | 0.041591 | 0.0 | 9.17 Comm | 0.011328 | 0.011328 | 0.011328 | 0.0 | 2.50 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.11 Other | | 0.04696 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 122 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 : 267468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267468 -235.44472 -235.44472 34.438278 6.4756538 84.638993 12.200188 -235.44472 0 267500 -235.44478 -235.44478 0.66328725 0.8833909 0.89942215 0.2070487 -235.44478 0 267600 -235.44478 -235.44478 0.47147256 0.14944688 0.27340249 0.99156832 -235.44478 0 267700 -235.44478 -235.44478 0.021221558 0.1111946 -0.0602961 0.012766173 -235.44478 0 267800 -235.44478 -235.44478 0.072120917 0.16064561 0.018960615 0.036756523 -235.44478 0 267900 -235.44478 -235.44478 0.0067154891 0.00014521795 0.0087917046 0.011209545 -235.44478 0 267932 -235.44478 -235.44478 -3.1367904e-06 -0.0026409162 0.0061144513 -0.0034829455 -235.44478 0 Loop time of 0.368282 on 1 procs for 464 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444723947 -235.444779376 -235.444779376 Force two-norm initial, final = 0.183999 1.63982e-05 Force max component initial, final = 0.181301 1.30933e-05 Final line search alpha, max atom move = 1 1.30933e-05 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32662 | 0.32662 | 0.32662 | 0.0 | 88.69 Neigh | 0.0067422 | 0.0067422 | 0.0067422 | 0.0 | 1.83 Comm | 0.0079517 | 0.0079517 | 0.0079517 | 0.0 | 2.16 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.12 Other | | 0.02643 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267932 -235.44405 -235.44405 94.422681 34.06541 102.57383 146.6288 -235.44405 0 268000 -235.44487 -235.44487 -0.19307573 -1.1867535 -0.16199282 0.76951918 -235.44487 0 268100 -235.44489 -235.44489 0.15978646 0.28612513 0.22345603 -0.030221791 -235.44489 0 268200 -235.44489 -235.44489 0.031629294 -0.036104995 0.061509502 0.069483376 -235.44489 0 268300 -235.44489 -235.44489 -0.0012689464 0.0014195297 -0.0098631374 0.0046367684 -235.44489 0 268400 -235.44489 -235.44489 -0.00046438338 -0.0027193175 -0.0014658832 0.0027920506 -235.44489 0 268475 -235.44489 -235.44489 0.0008476807 0.00066283382 0.0016628727 0.00021733556 -235.44489 0 Loop time of 0.300156 on 1 procs for 543 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444049853 -235.444891871 -235.444891871 Force two-norm initial, final = 0.394524 6.02916e-06 Force max component initial, final = 0.314113 3.56208e-06 Final line search alpha, max atom move = 1 3.56208e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21396 | 0.21396 | 0.21396 | 0.0 | 71.28 Neigh | 0.042663 | 0.042663 | 0.042663 | 0.0 | 14.21 Comm | 0.010217 | 0.010217 | 0.010217 | 0.0 | 3.40 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.18 Other | | 0.03269 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 268475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268475 -235.43683 -235.43683 132.25714 58.107305 104.38581 234.2783 -235.43683 0 268500 -235.43888 -235.43888 -4.7700467 2.3986719 1.2545152 -17.963327 -235.43888 0 268600 -235.439 -235.439 6.6508072 3.2648621 3.5978305 13.089729 -235.439 0 268700 -235.43906 -235.43906 -6.365373 -8.4847282 -8.2644807 -2.34691 -235.43906 0 268800 -235.4392 -235.4392 -0.57296366 -5.859563 8.8237644 -4.6830923 -235.4392 0 268900 -235.43924 -235.43924 -5.1722872 -2.2662688 -7.01084 -6.2397527 -235.43924 0 269000 -235.43925 -235.43925 -0.0099984649 -0.0015792386 0.016496955 -0.044913111 -235.43925 0 269100 -235.43925 -235.43925 -0.012282474 -0.019238463 0.011178717 -0.028787677 -235.43925 0 269200 -235.43925 -235.43925 -0.017146657 -0.10724288 0.032118492 0.023684419 -235.43925 0 269300 -235.43925 -235.43925 0.0046926146 0.0050735739 0.0048145138 0.0041897559 -235.43925 0 269400 -235.43925 -235.43925 -0.00040271387 -0.0002597293 -0.00051649611 -0.00043191619 -235.43925 0 269500 -235.43925 -235.43925 2.347069e-06 -2.8466546e-06 5.6541751e-06 4.2336865e-06 -235.43925 0 269600 -235.43925 -235.43925 -2.7013022e-08 3.4266493e-08 1.4830869e-08 -1.3013643e-07 -235.43925 0 269700 -235.43925 -235.43925 1.0856327e-07 1.1103755e-07 1.1414888e-07 1.0050339e-07 -235.43925 0 269738 -235.43925 -235.43925 7.4727805e-09 1.0137912e-08 9.2108071e-09 3.0696224e-09 -235.43925 0 Loop time of 1.23542 on 1 procs for 1263 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.436833037 -235.439245306 -235.439245306 Force two-norm initial, final = 0.572769 3.16651e-11 Force max component initial, final = 0.501968 2.1732e-11 Final line search alpha, max atom move = 1 2.1732e-11 Iterations, force evaluations = 1263 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77808 | 0.77808 | 0.77808 | 0.0 | 62.98 Neigh | 0.29752 | 0.29752 | 0.29752 | 0.0 | 24.08 Comm | 0.046349 | 0.046349 | 0.046349 | 0.0 | 3.75 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.10 Other | | 0.112 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 658 Dangerous builds = 619 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269738 -235.42162 -235.42162 15.372539 -0.02619143 -21.823603 67.967412 -235.42162 0 269800 -235.42193 -235.42193 0.82581269 1.7714753 2.3184158 -1.612453 -235.42193 0 269900 -235.42193 -235.42193 0.086009912 -7.234665e-05 0.096808819 0.16129326 -235.42193 0 270000 -235.42193 -235.42193 -9.465269e-05 0.014203336 -0.01432649 -0.00016080433 -235.42193 0 270100 -235.42193 -235.42193 -0.00077069299 -5.5945913e-06 -0.004332698 0.0020262136 -235.42193 0 270200 -235.42193 -235.42193 2.284136e-06 3.7195792e-05 2.9445031e-05 -5.9788414e-05 -235.42193 0 270296 -235.42193 -235.42193 -2.8261702e-05 -3.7625222e-05 -3.6960577e-05 -1.0199307e-05 -235.42193 0 Loop time of 0.445606 on 1 procs for 558 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.421622169 -235.421927718 -235.421927718 Force two-norm initial, final = 0.157911 1.16227e-07 Force max component initial, final = 0.145662 8.06369e-08 Final line search alpha, max atom move = 1 8.06369e-08 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3219 | 0.3219 | 0.3219 | 0.0 | 72.24 Neigh | 0.018836 | 0.018836 | 0.018836 | 0.0 | 4.23 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 8.58 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.12 Other | | 0.06598 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 270296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270296 -235.41077 -235.41077 130.20268 51.383932 110.73055 228.49355 -235.41077 0 270300 -235.4111 -235.4111 20.972221 106.87495 13.111056 -57.069344 -235.4111 0 270400 -235.41249 -235.41249 1.5126393 0.67259749 3.1616135 0.70370689 -235.41249 0 270500 -235.41251 -235.41251 -0.49177862 -0.59065631 -0.61008082 -0.27459873 -235.41251 0 270600 -235.41251 -235.41251 0.048637007 0.10849122 0.16606719 -0.12864739 -235.41251 0 270700 -235.41251 -235.41251 -0.014449908 -0.015164625 -0.0143388 -0.0138463 -235.41251 0 270800 -235.41251 -235.41251 -0.00013751431 0.00068038297 0.0010605883 -0.0021535142 -235.41251 0 270900 -235.41251 -235.41251 -1.0698948e-05 -2.3128735e-06 4.9587092e-05 -7.9371062e-05 -235.41251 0 270921 -235.41251 -235.41251 4.1562457e-05 4.2260551e-05 3.6494016e-05 4.5932805e-05 -235.41251 0 Loop time of 0.47583 on 1 procs for 625 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.410766905 -235.41250842 -235.41250842 Force two-norm initial, final = 0.563011 1.63495e-07 Force max component initial, final = 0.489692 9.84278e-08 Final line search alpha, max atom move = 1 9.84278e-08 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35858 | 0.35858 | 0.35858 | 0.0 | 75.36 Neigh | 0.034522 | 0.034522 | 0.034522 | 0.0 | 7.26 Comm | 0.023216 | 0.023216 | 0.023216 | 0.0 | 4.88 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.12 Other | | 0.05884 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 83 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 : 270921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270921 -235.39482 -235.39482 79.381696 -2.8780221 88.177788 152.84532 -235.39482 0 271000 -235.39544 -235.39544 -6.8550046 -9.3314229 -8.5874192 -2.6461718 -235.39544 0 271100 -235.39548 -235.39548 -1.5276405 1.2443172 0.51392398 -6.3411628 -235.39548 0 271200 -235.39554 -235.39554 -1.6939258 2.5927254 -3.9843371 -3.6901657 -235.39554 0 271300 -235.39556 -235.39556 0.27000083 0.21296995 0.28477853 0.31225402 -235.39556 0 271400 -235.39556 -235.39556 -0.0049046958 0.077718527 -0.06285353 -0.029579084 -235.39556 0 271500 -235.39556 -235.39556 -0.0021530144 -0.0040350893 0.004959695 -0.0073836489 -235.39556 0 271600 -235.39556 -235.39556 0.012948653 0.0098138678 0.013803756 0.015228336 -235.39556 0 271700 -235.39556 -235.39556 -6.2789488e-07 -7.9043668e-08 1.6137064e-05 -1.7941705e-05 -235.39556 0 271704 -235.39556 -235.39556 -1.7234792e-06 -1.2458518e-06 -1.7869148e-06 -2.1376709e-06 -235.39556 0 Loop time of 0.811707 on 1 procs for 783 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.394816475 -235.395557164 -235.395557164 Force two-norm initial, final = 0.383213 3.02665e-08 Force max component initial, final = 0.327642 9.09154e-09 Final line search alpha, max atom move = 0.5 4.54577e-09 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41347 | 0.41347 | 0.41347 | 0.0 | 50.94 Neigh | 0.23115 | 0.23115 | 0.23115 | 0.0 | 28.48 Comm | 0.069855 | 0.069855 | 0.069855 | 0.0 | 8.61 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.09 Other | | 0.09637 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 442 Dangerous builds = 393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271704 -235.36914 -235.36914 45.378066 -41.137609 64.162115 113.10969 -235.36914 0 271800 -235.36961 -235.36961 0.65403037 0.60103216 1.2674422 0.093616793 -235.36961 0 271900 -235.36961 -235.36961 0.038405254 0.06898882 0.2137068 -0.16747986 -235.36961 0 272000 -235.36961 -235.36961 8.0584899e-05 -0.0040216574 -0.0005472 0.0048106121 -235.36961 0 272100 -235.36961 -235.36961 1.4247973e-05 -8.6053282e-05 7.5301337e-05 5.3495863e-05 -235.36961 0 272116 -235.36961 -235.36961 -0.0001700453 -0.00018720866 -0.00025972834 -6.3198895e-05 -235.36961 0 Loop time of 0.377608 on 1 procs for 412 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.369141861 -235.369612796 -235.369612796 Force two-norm initial, final = 0.296371 1.19205e-06 Force max component initial, final = 0.242497 5.56703e-07 Final line search alpha, max atom move = 0.5 2.78351e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2529 | 0.2529 | 0.2529 | 0.0 | 66.97 Neigh | 0.048814 | 0.048814 | 0.048814 | 0.0 | 12.93 Comm | 0.035095 | 0.035095 | 0.035095 | 0.0 | 9.29 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.10 Other | | 0.04031 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272116 -235.33684 -235.33684 29.169786 -50.357311 26.812014 111.05465 -235.33684 0 272200 -235.33737 -235.33737 2.1843501 3.9499322 3.0478336 -0.44471568 -235.33737 0 272300 -235.33741 -235.33741 0.3028323 0.24193419 0.31690427 0.34965845 -235.33741 0 272400 -235.33741 -235.33741 0.20496364 0.26887322 0.028827343 0.31719037 -235.33741 0 272500 -235.33741 -235.33741 -0.013305948 0.015964504 -0.061543241 0.0056608933 -235.33741 0 272600 -235.33741 -235.33741 -0.0014002899 0.0023119365 -0.0045995988 -0.0019132074 -235.33741 0 272700 -235.33741 -235.33741 -0.0019976694 0.00026245668 0.0019533575 -0.0082088222 -235.33741 0 272800 -235.33741 -235.33741 -0.0034083375 -0.00055825935 -0.0060949323 -0.0035718208 -235.33741 0 272858 -235.33741 -235.33741 0.0001978348 0.00020390836 0.00019296666 0.00019662938 -235.33741 0 Loop time of 0.32609 on 1 procs for 742 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 = -235.336841119 -235.337411528 -235.337411528 Force two-norm initial, final = 0.273366 7.42386e-07 Force max component initial, final = 0.23811 4.37373e-07 Final line search alpha, max atom move = 1 4.37373e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22049 | 0.22049 | 0.22049 | 0.0 | 67.62 Neigh | 0.042375 | 0.042375 | 0.042375 | 0.0 | 12.99 Comm | 0.015859 | 0.015859 | 0.015859 | 0.0 | 4.86 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.04 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.22 Other | | 0.04651 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 172 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272858 -235.30598 -235.30598 67.692576 12.472282 19.377975 171.22747 -235.30598 0 272900 -235.30723 -235.30723 14.098359 21.343312 17.481546 3.4702184 -235.30723 0 273000 -235.30741 -235.30741 0.72320407 1.2513997 0.97564963 -0.057437136 -235.30741 0 273100 -235.30745 -235.30745 2.2494126 2.116088 2.184968 2.4471817 -235.30745 0 273200 -235.30746 -235.30746 0.087102358 0.19205974 -0.10315366 0.17240099 -235.30746 0 273300 -235.30746 -235.30746 -0.002678884 -0.0014384758 0.010960374 -0.01755855 -235.30746 0 273400 -235.30746 -235.30746 -0.021975582 -0.035147509 -0.023619548 -0.0071596887 -235.30746 0 273500 -235.30746 -235.30746 0.002949229 0.0083073831 0.0043200302 -0.0037797265 -235.30746 0 273600 -235.30746 -235.30746 -0.0002334453 0.0047157224 -0.0034492738 -0.0019667845 -235.30746 0 273700 -235.30746 -235.30746 -2.7966109e-05 3.3221263e-05 0.00022175268 -0.00033887226 -235.30746 0 273791 -235.30746 -235.30746 2.8998785e-08 -1.6712474e-07 -2.3511557e-07 4.8923667e-07 -235.30746 0 Loop time of 0.736836 on 1 procs for 933 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.305983079 -235.30745834 -235.30745834 Force two-norm initial, final = 0.38046 1.82898e-09 Force max component initial, final = 0.36714 1.04875e-09 Final line search alpha, max atom move = 1 1.04875e-09 Iterations, force evaluations = 933 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47825 | 0.47825 | 0.47825 | 0.0 | 64.91 Neigh | 0.1087 | 0.1087 | 0.1087 | 0.0 | 14.75 Comm | 0.043217 | 0.043217 | 0.043217 | 0.0 | 5.87 Output | 0.016308 | 0.016308 | 0.016308 | 0.0 | 2.21 Modify | 0.013084 | 0.013084 | 0.013084 | 0.0 | 1.78 Other | | 0.07728 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 286 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273791 -235.28827 -235.28827 110.63677 96.81014 13.899782 221.20039 -235.28827 0 273800 -235.29023 -235.29023 -17.431922 16.748033 -33.465562 -35.578237 -235.29023 0 273900 -235.29095 -235.29095 -2.450518 -6.3166061 2.4970386 -3.5319866 -235.29095 0 274000 -235.29097 -235.29097 -0.0058726068 -0.00074996639 0.014778021 -0.031645875 -235.29097 0 274100 -235.29097 -235.29097 -0.30450401 -0.38028517 -0.3749923 -0.15823457 -235.29097 0 274200 -235.29097 -235.29097 -0.048293194 -0.037448455 -0.10278707 -0.0046440608 -235.29097 0 274300 -235.29097 -235.29097 0.0094821474 0.010864522 0.0089213674 0.0086605522 -235.29097 0 274400 -235.29097 -235.29097 0.001144782 0.0027117788 0.00067359053 4.89768e-05 -235.29097 0 274479 -235.29097 -235.29097 -3.4651046e-06 -4.1124185e-05 0.00032066163 -0.00028993276 -235.29097 0 Loop time of 0.505171 on 1 procs for 688 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.288267282 -235.290967843 -235.290967843 Force two-norm initial, final = 0.530473 9.97993e-07 Force max component initial, final = 0.474354 6.88308e-07 Final line search alpha, max atom move = 1 6.88308e-07 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34785 | 0.34785 | 0.34785 | 0.0 | 68.86 Neigh | 0.025233 | 0.025233 | 0.025233 | 0.0 | 4.99 Comm | 0.012168 | 0.012168 | 0.012168 | 0.0 | 2.41 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.12 Other | | 0.1192 | | | 23.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 122 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274479 -235.28764 -235.28764 52.897849 50.012621 4.1951011 104.48583 -235.28764 0 274500 -235.28812 -235.28812 -9.9843878 -13.018144 -12.905529 -4.0294906 -235.28812 0 274600 -235.28816 -235.28816 -0.56167444 -2.1562172 0.025773439 0.44542047 -235.28816 0 274700 -235.28816 -235.28816 -0.06178726 -0.084354296 -0.041778951 -0.059228533 -235.28816 0 274800 -235.28816 -235.28816 -0.08297261 -0.05020398 -0.15356504 -0.045148806 -235.28816 0 274900 -235.28816 -235.28816 -0.0054988009 -0.0071003996 -0.0056455832 -0.00375042 -235.28816 0 274966 -235.28816 -235.28816 0.0034652684 0.0034067047 0.0032805414 0.0037085591 -235.28816 0 Loop time of 0.184315 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.287643421 -235.288161745 -235.288161745 Force two-norm initial, final = 0.254152 1.31325e-05 Force max component initial, final = 0.224119 7.95412e-06 Final line search alpha, max atom move = 1 7.95412e-06 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12994 | 0.12994 | 0.12994 | 0.0 | 70.50 Neigh | 0.02032 | 0.02032 | 0.02032 | 0.0 | 11.02 Comm | 0.0087147 | 0.0087147 | 0.0087147 | 0.0 | 4.73 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.05 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.22 Other | | 0.02484 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 94 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 : 274966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274966 -235.28785 -235.28785 1.9148794 -1.8899002 0.28586637 7.3486721 -235.28785 0 275000 -235.28785 -235.28785 -0.064595476 0.011795685 -0.10870828 -0.096873832 -235.28785 0 275100 -235.28785 -235.28785 0.01125559 0.011936934 0.0054475684 0.016382269 -235.28785 0 275200 -235.28785 -235.28785 0.0087005269 -0.0052629701 0.022652205 0.0087123457 -235.28785 0 275300 -235.28785 -235.28785 0.0075553593 0.0043567765 0.010592221 0.0077170803 -235.28785 0 275400 -235.28785 -235.28785 -0.00074854859 0.001963396 0.0013446899 -0.0055537316 -235.28785 0 275439 -235.28785 -235.28785 -1.370426e-06 -2.7411305e-05 2.7262727e-05 -3.9627006e-06 -235.28785 0 Loop time of 0.165021 on 1 procs for 473 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.287846389 -235.287849177 -235.287849177 Force two-norm initial, final = 0.0167411 1.70294e-07 Force max component initial, final = 0.0157641 5.88027e-08 Final line search alpha, max atom move = 0.5 2.94014e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1304 | 0.1304 | 0.1304 | 0.0 | 79.02 Neigh | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 1.13 Comm | 0.0070934 | 0.0070934 | 0.0070934 | 0.0 | 4.30 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.05 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.25 Other | | 0.02516 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 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 : 275439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275439 -235.2886 -235.2886 -5.9615553 2.7092755 -0.61048456 -19.983457 -235.2886 0 275500 -235.28863 -235.28863 -0.1060375 -0.35557639 -0.22516529 0.26262917 -235.28863 0 275600 -235.28863 -235.28863 -0.11005794 -0.15959372 0.061478069 -0.23205818 -235.28863 0 275700 -235.28863 -235.28863 -0.15664014 -0.22819673 -0.15562329 -0.086100412 -235.28863 0 275800 -235.28863 -235.28863 -0.007661954 -0.0077506954 -0.13298194 0.11774677 -235.28863 0 275900 -235.28863 -235.28863 -0.00086067156 -0.00045251854 -0.0015962337 -0.00053326241 -235.28863 0 276000 -235.28863 -235.28863 -4.2812186e-05 -4.868928e-05 -3.6088233e-05 -4.3659045e-05 -235.28863 0 276100 -235.28863 -235.28863 -1.0886021e-06 -3.5951492e-07 -1.0052471e-06 -1.9010442e-06 -235.28863 0 276200 -235.28863 -235.28863 1.4667477e-07 1.7077076e-07 1.4728367e-07 1.2196987e-07 -235.28863 0 276281 -235.28863 -235.28863 -1.4194485e-09 -1.9061482e-09 -1.6027815e-09 -7.4941567e-10 -235.28863 0 Loop time of 0.488818 on 1 procs for 842 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.288604341 -235.288625823 -235.288625823 Force two-norm initial, final = 0.0445339 5.99434e-12 Force max component initial, final = 0.0428679 4.08889e-12 Final line search alpha, max atom move = 1 4.08889e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38117 | 0.38117 | 0.38117 | 0.0 | 77.98 Neigh | 0.0054026 | 0.0054026 | 0.0054026 | 0.0 | 1.11 Comm | 0.040139 | 0.040139 | 0.040139 | 0.0 | 8.21 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.15 Other | | 0.06119 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 20 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 : 276281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276281 -235.29421 -235.29421 -78.598765 -77.843623 -3.6298482 -154.32282 -235.29421 0 276300 -235.29462 -235.29462 36.619273 49.956242 46.592561 13.309017 -235.29462 0 276400 -235.29543 -235.29543 -13.858663 -12.957026 -13.260658 -15.358306 -235.29543 0 276500 -235.29556 -235.29556 -2.1313042 -8.1061057 -5.3830554 7.0952485 -235.29556 0 276600 -235.29566 -235.29566 2.46838 1.6305234 2.0328012 3.7418155 -235.29566 0 276700 -235.29569 -235.29569 -0.9465998 -1.0044228 -0.80664704 -1.0287296 -235.29569 0 276800 -235.2957 -235.2957 -0.21589251 -0.30770799 -0.17699214 -0.1629774 -235.2957 0 276900 -235.2957 -235.2957 -0.002485169 -0.020941637 0.036465633 -0.022979503 -235.2957 0 277000 -235.2957 -235.2957 0.012573641 0.009608866 0.014521192 0.013590865 -235.2957 0 277100 -235.2957 -235.2957 -0.00031730501 0.0011851673 0.0011502385 -0.0032873208 -235.2957 0 277200 -235.2957 -235.2957 -0.00038604555 -0.000483903 -0.00075056327 7.6329609e-05 -235.2957 0 277239 -235.2957 -235.2957 0.00068733155 0.0018463083 0.0003640234 -0.00014833701 -235.2957 0 Loop time of 0.992616 on 1 procs for 958 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.294210293 -235.29569603 -235.29569603 Force two-norm initial, final = 0.378992 5.75577e-06 Force max component initial, final = 0.331046 3.96173e-06 Final line search alpha, max atom move = 1 3.96173e-06 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62325 | 0.62325 | 0.62325 | 0.0 | 62.79 Neigh | 0.2486 | 0.2486 | 0.2486 | 0.0 | 25.05 Comm | 0.047322 | 0.047322 | 0.047322 | 0.0 | 4.77 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.10 Other | | 0.07233 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 562 Dangerous builds = 494 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277239 -235.31649 -235.31649 -99.760088 -76.947532 -9.4765867 -212.85614 -235.31649 0 277300 -235.31825 -235.31825 22.045361 28.535685 25.327764 12.272633 -235.31825 0 277400 -235.31877 -235.31877 -11.528479 -8.7611997 -10.058847 -15.76539 -235.31877 0 277500 -235.31885 -235.31885 -1.8828144 -5.2198713 -3.4883006 3.0597288 -235.31885 0 277600 -235.31898 -235.31898 0.085659919 1.2792786 -0.78620086 -0.23609794 -235.31898 0 277700 -235.319 -235.319 0.28860193 0.21520743 0.11783628 0.53276208 -235.319 0 277800 -235.319 -235.319 0.02193353 0.10126365 0.054599198 -0.090062261 -235.319 0 277900 -235.319 -235.319 -0.02803439 -0.097511214 -0.029754739 0.043162782 -235.319 0 278000 -235.319 -235.319 -0.0009094794 0.0087221009 8.2325871e-05 -0.011532865 -235.319 0 278100 -235.319 -235.319 -3.6555874e-05 -0.00099884183 0.0013359221 -0.00044674792 -235.319 0 278200 -235.319 -235.319 0.00013527987 -8.1398424e-05 8.4052057e-05 0.00040318599 -235.319 0 278300 -235.319 -235.319 -7.8045378e-06 -9.622385e-06 -6.6857392e-06 -7.1054892e-06 -235.319 0 278400 -235.319 -235.319 1.0822141e-08 -1.1647524e-07 -3.9841954e-08 1.8878362e-07 -235.319 0 278473 -235.319 -235.319 1.722406e-10 6.9850344e-10 1.3350786e-09 -1.5168603e-09 -235.319 0 Loop time of 1.16449 on 1 procs for 1234 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.316486881 -235.318998589 -235.318998589 Force two-norm initial, final = 0.497747 6.43068e-12 Force max component initial, final = 0.456523 3.25391e-12 Final line search alpha, max atom move = 1 3.25391e-12 Iterations, force evaluations = 1234 2467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72915 | 0.72915 | 0.72915 | 0.0 | 62.62 Neigh | 0.27806 | 0.27806 | 0.27806 | 0.0 | 23.88 Comm | 0.045913 | 0.045913 | 0.045913 | 0.0 | 3.94 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.10 Other | | 0.11 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 568 Dangerous builds = 499 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278473 -235.35023 -235.35023 -49.33027 12.946037 -15.366311 -145.57054 -235.35023 0 278500 -235.35118 -235.35118 -14.837907 -20.153483 -19.351634 -5.0086034 -235.35118 0 278600 -235.35124 -235.35124 -0.016674975 -1.5254617 0.57514527 0.90029152 -235.35124 0 278700 -235.35125 -235.35125 0.01779737 0.057699244 0.079911051 -0.084218183 -235.35125 0 278800 -235.35125 -235.35125 -0.031203024 -0.036299221 -0.0045004498 -0.052809402 -235.35125 0 278900 -235.35125 -235.35125 -0.00081479215 -0.00065397283 -0.0069557265 0.0051653229 -235.35125 0 279000 -235.35125 -235.35125 -0.00040732065 -0.00041330187 -0.0016438493 0.00083518921 -235.35125 0 279004 -235.35125 -235.35125 -8.1200738e-05 -0.0010976205 -0.0013092366 0.0021632549 -235.35125 0 Loop time of 0.479278 on 1 procs for 531 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.350227498 -235.351247699 -235.351247699 Force two-norm initial, final = 0.323908 6.08278e-06 Force max component initial, final = 0.312147 4.6399e-06 Final line search alpha, max atom move = 1 4.6399e-06 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35669 | 0.35669 | 0.35669 | 0.0 | 74.42 Neigh | 0.065865 | 0.065865 | 0.065865 | 0.0 | 13.74 Comm | 0.011471 | 0.011471 | 0.011471 | 0.0 | 2.39 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.12 Other | | 0.04456 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279004 -235.38105 -235.38105 -33.000404 46.163334 -39.57877 -105.58578 -235.38105 0 279100 -235.38152 -235.38152 -0.20186836 6.6334482 -1.8729083 -5.3661449 -235.38152 0 279200 -235.38152 -235.38152 -0.081353051 -0.19343874 0.1405096 -0.19113001 -235.38152 0 279300 -235.38152 -235.38152 -0.1386549 -0.21752263 -0.059336164 -0.13910591 -235.38152 0 279400 -235.38152 -235.38152 -0.023018934 -0.026706874 -0.035189048 -0.0071608783 -235.38152 0 279418 -235.38152 -235.38152 -0.0040138293 -0.0036486551 -0.0048932419 -0.0034995909 -235.38152 0 Loop time of 0.318254 on 1 procs for 414 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381046694 -235.38152076 -235.38152076 Force two-norm initial, final = 0.265883 2.67171e-05 Force max component initial, final = 0.226389 1.04934e-05 Final line search alpha, max atom move = 1 1.04934e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20405 | 0.20405 | 0.20405 | 0.0 | 64.11 Neigh | 0.036393 | 0.036393 | 0.036393 | 0.0 | 11.44 Comm | 0.031176 | 0.031176 | 0.031176 | 0.0 | 9.80 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.11 Other | | 0.04622 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279418 -235.40328 -235.40328 -56.127521 25.627114 -75.237473 -118.7722 -235.40328 0 279500 -235.40377 -235.40377 2.5736016 3.7870261 1.583309 2.3504698 -235.40377 0 279600 -235.40378 -235.40378 -0.024473917 0.029858816 -0.070125038 -0.033155528 -235.40378 0 279700 -235.40378 -235.40378 -0.050060531 -0.04860058 -0.058924864 -0.042656149 -235.40378 0 279800 -235.40378 -235.40378 -0.00026498455 -0.0002621166 -0.00019412789 -0.00033870915 -235.40378 0 279900 -235.40378 -235.40378 1.2916772e-07 3.0499512e-06 1.1912666e-06 -3.8537147e-06 -235.40378 0 279986 -235.40378 -235.40378 1.2998475e-08 1.7648088e-08 1.4446392e-08 6.9009453e-09 -235.40378 0 Loop time of 0.437786 on 1 procs for 568 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.403276627 -235.403779029 -235.403779029 Force two-norm initial, final = 0.310064 5.91229e-11 Force max component initial, final = 0.25465 3.78164e-11 Final line search alpha, max atom move = 1 3.78164e-11 Iterations, force evaluations = 568 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31996 | 0.31996 | 0.31996 | 0.0 | 73.09 Neigh | 0.031923 | 0.031923 | 0.031923 | 0.0 | 7.29 Comm | 0.0098991 | 0.0098991 | 0.0098991 | 0.0 | 2.26 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.12 Other | | 0.0754 | | | 17.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279986 -235.41622 -235.41622 -92.958439 -19.630715 -95.724834 -163.51977 -235.41622 0 280000 -235.41704 -235.41704 -21.020908 -50.724824 7.2811008 -19.619001 -235.41704 0 280100 -235.41716 -235.41716 -1.0925675 -1.2543243 -1.0357311 -0.987647 -235.41716 0 280200 -235.41716 -235.41716 -0.1753307 -0.25595146 -0.21237622 -0.057664419 -235.41716 0 280300 -235.41716 -235.41716 -0.15122371 -0.29781961 -0.24357656 0.087725046 -235.41716 0 280400 -235.41716 -235.41716 -0.071252425 -0.082399947 -0.033664322 -0.097693006 -235.41716 0 280500 -235.41716 -235.41716 -0.0032736161 -0.002705525 -0.0056883755 -0.0014269477 -235.41716 0 280600 -235.41716 -235.41716 -0.02742869 -0.020513199 -0.0021136864 -0.059659185 -235.41716 0 280700 -235.41716 -235.41716 -0.0072447477 -0.0026304873 -0.010945814 -0.0081579416 -235.41716 0 280757 -235.41716 -235.41716 8.8536072e-07 -4.9487947e-06 6.017811e-06 1.5870658e-06 -235.41716 0 Loop time of 0.607733 on 1 procs for 771 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.416223897 -235.417161229 -235.417161229 Force two-norm initial, final = 0.413241 5.93542e-08 Force max component initial, final = 0.350555 1.61736e-08 Final line search alpha, max atom move = 0.5 8.08682e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46711 | 0.46711 | 0.46711 | 0.0 | 76.86 Neigh | 0.02215 | 0.02215 | 0.02215 | 0.0 | 3.64 Comm | 0.026339 | 0.026339 | 0.026339 | 0.0 | 4.33 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.13 Other | | 0.09123 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 98 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280757 -235.4227 -235.4227 -129.5255 -59.541232 -109.70719 -219.32806 -235.4227 0 280800 -235.42448 -235.42448 6.2622794 4.2679199 4.1832995 10.335619 -235.42448 0 280900 -235.42454 -235.42454 -32.00153 -35.427235 -35.438309 -25.139047 -235.42454 0 281000 -235.42468 -235.42468 2.6115057 2.2764897 6.1789811 -0.62095359 -235.42468 0 281100 -235.42469 -235.42469 0.08825779 0.28762283 0.083380495 -0.10622995 -235.42469 0 281200 -235.42469 -235.42469 -0.056899388 -0.10544653 -0.021127063 -0.044124568 -235.42469 0 281300 -235.42469 -235.42469 0.027384376 -0.032892782 0.070740968 0.044304942 -235.42469 0 281400 -235.42469 -235.42469 -0.095256468 -0.088516411 -0.038270562 -0.15898243 -235.42469 0 281500 -235.42469 -235.42469 0.013430512 0.027230279 0.019941078 -0.0068798206 -235.42469 0 281600 -235.42469 -235.42469 0.0054597319 0.034775606 0.019069658 -0.037466068 -235.42469 0 281625 -235.42469 -235.42469 -0.00056784488 -0.00090280144 -0.0095852367 0.0087845035 -235.42469 0 Loop time of 0.775814 on 1 procs for 868 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.422696809 -235.4246941 -235.4246941 Force two-norm initial, final = 0.548016 3.01925e-05 Force max component initial, final = 0.470115 2.0542e-05 Final line search alpha, max atom move = 1 2.0542e-05 Iterations, force evaluations = 868 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45784 | 0.45784 | 0.45784 | 0.0 | 59.01 Neigh | 0.1511 | 0.1511 | 0.1511 | 0.0 | 19.48 Comm | 0.061623 | 0.061623 | 0.061623 | 0.0 | 7.94 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.11 Other | | 0.1042 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 335 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281625 -235.42709 -235.42709 -144.78235 -76.707217 -114.2819 -243.35793 -235.42709 0 281700 -235.42964 -235.42964 -0.26604936 0.65355115 0.19343488 -1.6451341 -235.42964 0 281800 -235.42969 -235.42969 -5.4125068 -4.814556 -5.1888518 -6.2341125 -235.42969 0 281900 -235.4297 -235.4297 -0.066878115 -2.0000844 0.90245587 0.89699423 -235.4297 0 282000 -235.4297 -235.4297 -0.26483958 -0.16222128 -0.35419968 -0.27809778 -235.4297 0 282100 -235.4297 -235.4297 -0.0076610321 0.0031964922 0.00075824343 -0.026937832 -235.4297 0 282200 -235.4297 -235.4297 -0.0071205431 -0.0075874543 -0.0073058748 -0.0064683002 -235.4297 0 282279 -235.4297 -235.4297 1.148113e-05 3.6228328e-05 3.1255147e-05 -3.3040085e-05 -235.4297 0 Loop time of 0.332418 on 1 procs for 654 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427092316 -235.429698694 -235.429698694 Force two-norm initial, final = 0.607521 1.63196e-07 Force max component initial, final = 0.521489 7.75931e-08 Final line search alpha, max atom move = 1 7.75931e-08 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22842 | 0.22842 | 0.22842 | 0.0 | 68.71 Neigh | 0.044342 | 0.044342 | 0.044342 | 0.0 | 13.34 Comm | 0.024965 | 0.024965 | 0.024965 | 0.0 | 7.51 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.17 Other | | 0.03403 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 169 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 : 282279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282279 -235.42615 -235.42615 -100.29498 -46.180013 -107.48578 -147.21913 -235.42615 0 282300 -235.42657 -235.42657 -27.943775 -37.262373 -40.946604 -5.622348 -235.42657 0 282400 -235.42685 -235.42685 -0.67557587 -0.80129959 -0.45070308 -0.77472494 -235.42685 0 282500 -235.42686 -235.42686 -0.12122973 -0.13453915 -0.12144829 -0.10770174 -235.42686 0 282600 -235.42686 -235.42686 0.0202396 0.027253281 0.002825499 0.030640021 -235.42686 0 282700 -235.42686 -235.42686 0.030641206 0.029778544 0.036331277 0.025813796 -235.42686 0 282800 -235.42686 -235.42686 -0.007171139 -0.023540553 -0.0064222422 0.0084493783 -235.42686 0 282900 -235.42686 -235.42686 0.0027697663 0.0066038694 -0.0054602535 0.0071656831 -235.42686 0 283000 -235.42686 -235.42686 -1.1657909e-05 -7.3897808e-05 -0.00025819555 0.00029711963 -235.42686 0 283072 -235.42686 -235.42686 -0.00028200612 -0.00043850662 -0.00014264521 -0.00026486652 -235.42686 0 Loop time of 0.424125 on 1 procs for 793 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.426146697 -235.426860738 -235.426860738 Force two-norm initial, final = 0.406447 1.14203e-06 Force max component initial, final = 0.315388 9.38974e-07 Final line search alpha, max atom move = 1 9.38974e-07 Iterations, force evaluations = 793 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32765 | 0.32765 | 0.32765 | 0.0 | 77.25 Neigh | 0.029236 | 0.029236 | 0.029236 | 0.0 | 6.89 Comm | 0.016256 | 0.016256 | 0.016256 | 0.0 | 3.83 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.19 Other | | 0.05003 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 120 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 : 283072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283072 -235.4079 -235.4079 -26.646013 -7.9023092 -79.611096 7.5753649 -235.4079 0 283100 -235.408 -235.408 0.0084129192 0.011025273 0.024466636 -0.010253151 -235.408 0 283200 -235.408 -235.408 0.014050805 0.049113787 -0.0039844055 -0.0029769672 -235.408 0 283300 -235.408 -235.408 0.053667149 0.025055806 0.073910892 0.062034749 -235.408 0 283380 -235.408 -235.408 0.007168596 0.011908727 0.002520529 0.0070765321 -235.408 0 Loop time of 0.144858 on 1 procs for 308 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.407903753 -235.408004081 -235.408004081 Force two-norm initial, final = 0.173415 3.96925e-05 Force max component initial, final = 0.17052 2.55018e-05 Final line search alpha, max atom move = 1 2.55018e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10481 | 0.10481 | 0.10481 | 0.0 | 72.35 Neigh | 0.0052984 | 0.0052984 | 0.0052984 | 0.0 | 3.66 Comm | 0.0054593 | 0.0054593 | 0.0054593 | 0.0 | 3.77 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.19 Other | | 0.02897 | | | 20.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 283380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283380 -235.37165 -235.37165 62.025376 31.648825 -26.906617 181.33392 -235.37165 0 283400 -235.37352 -235.37352 -6.2932129 -7.2473865 -5.4365089 -6.1957433 -235.37352 0 283500 -235.37365 -235.37365 0.48561087 0.081620188 -0.085964963 1.4611774 -235.37365 0 283600 -235.37367 -235.37367 -0.14998093 -0.095533717 -0.09123123 -0.26317784 -235.37367 0 283700 -235.37367 -235.37367 -0.17092306 -0.34819256 -0.16486817 0.0002915605 -235.37367 0 283800 -235.37367 -235.37367 0.017379887 0.044043798 -0.0066894087 0.014785272 -235.37367 0 283900 -235.37367 -235.37367 0.023505056 0.062802816 -0.042209133 0.049921484 -235.37367 0 284000 -235.37367 -235.37367 0.0063867372 0.0055120999 -0.006831009 0.020479121 -235.37367 0 284100 -235.37367 -235.37367 -0.021195111 -0.021687378 -0.018242302 -0.023655653 -235.37367 0 284200 -235.37367 -235.37367 -5.3070899e-06 6.2901636e-07 -3.49286e-05 1.8378314e-05 -235.37367 0 284300 -235.37367 -235.37367 3.1536282e-08 1.246967e-08 -2.4384461e-09 8.4577623e-08 -235.37367 0 284339 -235.37367 -235.37367 -1.4997033e-09 1.1644241e-08 -1.0761389e-07 9.1470538e-08 -235.37367 0 Loop time of 0.377494 on 1 procs for 959 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.371645882 -235.373673432 -235.373673432 Force two-norm initial, final = 0.4106 3.09504e-10 Force max component initial, final = 0.388373 2.30584e-10 Final line search alpha, max atom move = 1 2.30584e-10 Iterations, force evaluations = 959 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2713 | 0.2713 | 0.2713 | 0.0 | 71.87 Neigh | 0.03474 | 0.03474 | 0.03474 | 0.0 | 9.20 Comm | 0.018012 | 0.018012 | 0.018012 | 0.0 | 4.77 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.04 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.22 Other | | 0.05242 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 174 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 : 284339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284339 -235.32952 -235.32952 181.81259 94.154365 75.20749 376.0759 -235.32952 0 284400 -235.33604 -235.33604 -8.1802599 -12.464048 -18.308878 6.2321467 -235.33604 0 284500 -235.33686 -235.33686 3.9863608 3.1654275 5.6390955 3.1545595 -235.33686 0 284600 -235.33694 -235.33694 1.0755207 -10.851385 5.2644313 8.8135155 -235.33694 0 284700 -235.33695 -235.33695 0.028246749 0.83190117 0.39427016 -1.1414311 -235.33695 0 284800 -235.33695 -235.33695 -0.043869582 0.011773949 -0.079534212 -0.063848482 -235.33695 0 284900 -235.33695 -235.33695 -0.0080619147 -0.0087694996 0.041955129 -0.057371374 -235.33695 0 285000 -235.33695 -235.33695 -0.0034001949 0.0033236188 -0.0072472834 -0.00627692 -235.33695 0 285100 -235.33695 -235.33695 8.4087862e-05 0.00044099106 -0.00042857166 0.00023984419 -235.33695 0 285137 -235.33695 -235.33695 1.2713356e-07 -3.2177703e-06 1.3110993e-06 2.2880717e-06 -235.33695 0 Loop time of 0.722097 on 1 procs for 798 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.329524377 -235.336952368 -235.336952368 Force two-norm initial, final = 0.863171 2.43624e-08 Force max component initial, final = 0.805561 6.89792e-09 Final line search alpha, max atom move = 0.5 3.44896e-09 Iterations, force evaluations = 798 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.478 | 0.478 | 0.478 | 0.0 | 66.20 Neigh | 0.11757 | 0.11757 | 0.11757 | 0.0 | 16.28 Comm | 0.018555 | 0.018555 | 0.018555 | 0.0 | 2.57 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.10 Other | | 0.1071 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 288 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285137 -235.30109 -235.30109 243.47434 119.79686 163.17004 447.45612 -235.30109 0 285200 -235.30898 -235.30898 13.491553 11.215884 9.9335276 19.325246 -235.30898 0 285300 -235.3091 -235.3091 -6.7338591 -8.7469984 -10.110117 -1.3444617 -235.3091 0 285400 -235.30917 -235.30917 -3.1622497 0.32616577 2.5065529 -12.319468 -235.30917 0 285500 -235.30922 -235.30922 4.2665851 2.379682 1.2330728 9.1870004 -235.30922 0 285600 -235.30926 -235.30926 -4.5621121 -5.7677975 -6.5861035 -1.3324353 -235.30926 0 285700 -235.30956 -235.30956 -7.157256 -7.4406341 -7.9111258 -6.1200082 -235.30956 0 285800 -235.30962 -235.30962 -0.6455927 -0.63499993 -0.74080184 -0.56097633 -235.30962 0 285900 -235.30964 -235.30964 0.54559291 1.5425672 -0.096838215 0.19104976 -235.30964 0 286000 -235.30964 -235.30964 -0.016087019 -0.15112216 0.14731541 -0.04445431 -235.30964 0 286100 -235.30964 -235.30964 0.010646775 0.01019765 0.010489668 0.011253005 -235.30964 0 286200 -235.30964 -235.30964 9.4271322e-06 2.9193221e-05 -3.9826907e-06 3.0708662e-06 -235.30964 0 286300 -235.30964 -235.30964 -0.00011479003 -0.00015464623 -0.00018344666 -6.277205e-06 -235.30964 0 286400 -235.30964 -235.30964 3.9279125e-06 1.609133e-05 -4.0533128e-06 -2.5427977e-07 -235.30964 0 286500 -235.30964 -235.30964 1.7288126e-06 2.20029e-07 5.4848165e-07 4.4179273e-06 -235.30964 0 286557 -235.30964 -235.30964 -2.5346331e-09 -1.3605487e-08 1.751778e-07 -1.6917621e-07 -235.30964 0 Loop time of 1.53819 on 1 procs for 1420 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.301085221 -235.309638475 -235.309638475 Force two-norm initial, final = 1.06787 2.05873e-09 Force max component initial, final = 0.958924 3.83716e-10 Final line search alpha, max atom move = 0.5 1.91858e-10 Iterations, force evaluations = 1420 2839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86311 | 0.86311 | 0.86311 | 0.0 | 56.11 Neigh | 0.40933 | 0.40933 | 0.40933 | 0.0 | 26.61 Comm | 0.070999 | 0.070999 | 0.070999 | 0.0 | 4.62 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.09 Other | | 0.1931 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 1044 Dangerous builds = 942 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286557 -235.28285 -235.28285 226.88767 118.04388 172.52723 390.09192 -235.28285 0 286600 -235.28707 -235.28707 -5.2767361 -5.2032481 -5.9640139 -4.6629464 -235.28707 0 286700 -235.28724 -235.28724 4.7639394 7.6318319 4.7987998 1.8611864 -235.28724 0 286800 -235.28728 -235.28728 -1.5748749 -0.51818344 -1.0078561 -3.1985852 -235.28728 0 286900 -235.28728 -235.28728 -0.16415316 -0.14032758 -0.1882386 -0.1638933 -235.28728 0 287000 -235.28728 -235.28728 0.064158769 0.049287564 0.19690894 -0.053720196 -235.28728 0 287100 -235.28728 -235.28728 0.017690455 0.011357041 0.058608803 -0.016894479 -235.28728 0 287200 -235.28728 -235.28728 0.036724541 -0.022842255 -0.0014093475 0.13442523 -235.28728 0 287300 -235.28728 -235.28728 0.085354053 0.090957012 0.091603902 0.073501245 -235.28728 0 287400 -235.28728 -235.28728 3.8798101e-05 -0.00017001287 0.00026957484 1.6832335e-05 -235.28728 0 287500 -235.28728 -235.28728 2.3797403e-06 2.9861157e-06 3.4836527e-06 6.6945259e-07 -235.28728 0 287561 -235.28728 -235.28728 -2.0382391e-11 1.4285042e-08 2.2475143e-08 -3.6821332e-08 -235.28728 0 Loop time of 0.837916 on 1 procs for 1004 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.282851904 -235.28727678 -235.28727678 Force two-norm initial, final = 0.959206 2.23872e-10 Force max component initial, final = 0.836478 7.89451e-11 Final line search alpha, max atom move = 0.5 3.94725e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58022 | 0.58022 | 0.58022 | 0.0 | 69.25 Neigh | 0.10771 | 0.10771 | 0.10771 | 0.0 | 12.85 Comm | 0.035983 | 0.035983 | 0.035983 | 0.0 | 4.29 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.12 Other | | 0.1128 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 197 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 : 287561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287561 -235.258 -235.258 183.58196 94.042665 142.02874 314.67446 -235.258 0 287600 -235.26004 -235.26004 8.3746926 8.0126921 8.0457225 9.0656633 -235.26004 0 287700 -235.26016 -235.26016 0.084496318 3.1165107 -3.5227345 0.6597128 -235.26016 0 287800 -235.26016 -235.26016 -0.062892581 -0.18830998 -0.023320744 0.022952976 -235.26016 0 287900 -235.26016 -235.26016 -0.10622889 -0.054149914 -0.13899764 -0.12553911 -235.26016 0 288000 -235.26016 -235.26016 -0.0057723476 -0.012660596 -0.001375017 -0.0032814298 -235.26016 0 288100 -235.26016 -235.26016 -0.056446467 -0.066772452 -0.024380942 -0.078186006 -235.26016 0 288200 -235.26016 -235.26016 -0.0079121659 -0.0055583153 -0.010160751 -0.008017432 -235.26016 0 288214 -235.26016 -235.26016 -0.0039211829 -0.005219762 -0.001603841 -0.0049399457 -235.26016 0 Loop time of 0.526222 on 1 procs for 653 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.257999544 -235.260162608 -235.260162608 Force two-norm initial, final = 0.773631 1.82756e-05 Force max component initial, final = 0.675038 1.1204e-05 Final line search alpha, max atom move = 1 1.1204e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40469 | 0.40469 | 0.40469 | 0.0 | 76.91 Neigh | 0.028892 | 0.028892 | 0.028892 | 0.0 | 5.49 Comm | 0.028782 | 0.028782 | 0.028782 | 0.0 | 5.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.11 Other | | 0.06315 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 125 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 : 288214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288214 -235.22598 -235.22598 205.72379 102.38539 153.79491 360.99107 -235.22598 0 288300 -235.22889 -235.22889 -4.4808722 -7.5720717 -7.4180079 1.547463 -235.22889 0 288400 -235.22899 -235.22899 -1.1848536 -0.71596624 -1.8624678 -0.97612668 -235.22899 0 288500 -235.22899 -235.22899 4.0087671 3.2606034 4.5507228 4.2149749 -235.22899 0 288600 -235.229 -235.229 0.029472631 0.0287628 0.031319572 0.028335521 -235.229 0 288700 -235.229 -235.229 0.00049070406 -0.00043095165 0.005651524 -0.0037484601 -235.229 0 288800 -235.229 -235.229 0.00019411176 7.9004357e-05 -0.00019791728 0.00070124821 -235.229 0 288900 -235.229 -235.229 8.2020722e-05 0.0006377783 -0.00010186313 -0.000289853 -235.229 0 289000 -235.229 -235.229 3.9029632e-06 4.8346372e-05 3.8831133e-05 -7.5468616e-05 -235.229 0 289100 -235.229 -235.229 -2.1693549e-06 -2.5015417e-06 -2.5748436e-06 -1.4316794e-06 -235.229 0 289200 -235.229 -235.229 1.4723089e-07 2.2650362e-09 -7.846609e-09 4.4727424e-07 -235.229 0 289267 -235.229 -235.229 2.5517346e-08 2.1769999e-08 2.1975817e-08 3.2806222e-08 -235.229 0 Loop time of 0.848615 on 1 procs for 1053 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.22597873 -235.22899504 -235.22899504 Force two-norm initial, final = 0.877777 1.05968e-10 Force max component initial, final = 0.774628 7.03847e-11 Final line search alpha, max atom move = 1 7.03847e-11 Iterations, force evaluations = 1053 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59111 | 0.59111 | 0.59111 | 0.0 | 69.66 Neigh | 0.07663 | 0.07663 | 0.07663 | 0.0 | 9.03 Comm | 0.046065 | 0.046065 | 0.046065 | 0.0 | 5.43 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.11 Other | | 0.1337 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 170 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 : 289267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289267 -235.19773 -235.19773 266.45728 161.85094 186.24961 451.27128 -235.19773 0 289300 -235.20251 -235.20251 -0.79401552 -16.618374 5.744665 8.4916627 -235.20251 0 289400 -235.20297 -235.20297 -0.89404667 -0.034717781 -1.967198 -0.68022421 -235.20297 0 289500 -235.20299 -235.20299 0.24473386 0.1713475 0.12856945 0.43428462 -235.20299 0 289600 -235.20299 -235.20299 0.090810987 0.018831646 0.17524297 0.078358346 -235.20299 0 289700 -235.20299 -235.20299 -0.087287366 -0.18551483 -0.14816379 0.071816527 -235.20299 0 289800 -235.20299 -235.20299 0.11228448 0.15220605 0.075437407 0.10921 -235.20299 0 289900 -235.20299 -235.20299 -0.00037432688 0.012307998 -0.010537245 -0.002893733 -235.20299 0 290000 -235.20299 -235.20299 0.0013249176 0.001206379 0.0010999275 0.0016684463 -235.20299 0 290100 -235.20299 -235.20299 0.00010251116 5.7790987e-05 7.9053862e-05 0.00017068863 -235.20299 0 290148 -235.20299 -235.20299 0.00054911373 0.0010891809 0.00045816054 9.9999738e-05 -235.20299 0 Loop time of 0.683344 on 1 procs for 881 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197728385 -235.202992749 -235.202992749 Force two-norm initial, final = 1.1142 2.9949e-06 Force max component initial, final = 0.96868 2.33929e-06 Final line search alpha, max atom move = 1 2.33929e-06 Iterations, force evaluations = 881 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53672 | 0.53672 | 0.53672 | 0.0 | 78.54 Neigh | 0.051053 | 0.051053 | 0.051053 | 0.0 | 7.47 Comm | 0.032312 | 0.032312 | 0.032312 | 0.0 | 4.73 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.12 Other | | 0.06226 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290148 -235.1858 -235.1858 316.63735 231.58823 209.1364 509.18743 -235.1858 0 290200 -235.19245 -235.19245 10.589612 10.237894 11.211233 10.319709 -235.19245 0 290300 -235.1927 -235.1927 -2.2685263 -2.5177596 -2.5939734 -1.6938459 -235.1927 0 290400 -235.19271 -235.19271 -0.62344019 -0.36112801 -0.8108604 -0.69833215 -235.19271 0 290500 -235.19271 -235.19271 -0.053577308 -0.063874777 0.01104314 -0.10790029 -235.19271 0 290600 -235.19271 -235.19271 0.015563431 0.042856281 -0.017309549 0.021143562 -235.19271 0 290700 -235.19271 -235.19271 0.094850525 0.08080281 0.11137531 0.092373453 -235.19271 0 290800 -235.19271 -235.19271 0.024785832 0.048569856 0.0043321654 0.021455473 -235.19271 0 290900 -235.19271 -235.19271 -0.001183368 -0.0056321171 0.0040872218 -0.0020052086 -235.19271 0 291000 -235.19271 -235.19271 -0.017222837 -0.018877465 -0.013226291 -0.019564753 -235.19271 0 291100 -235.19271 -235.19271 -0.004018468 -0.0029333333 -0.002913121 -0.0062089498 -235.19271 0 291200 -235.19271 -235.19271 -0.00026657429 -0.0014495572 0.00039159099 0.00025824337 -235.19271 0 291267 -235.19271 -235.19271 -0.00016363444 -0.00019476801 -0.00013565344 -0.00016048186 -235.19271 0 Loop time of 0.904728 on 1 procs for 1119 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.185796503 -235.192709899 -235.192709899 Force two-norm initial, final = 1.29394 6.34646e-07 Force max component initial, final = 1.09349 4.18422e-07 Final line search alpha, max atom move = 1 4.18422e-07 Iterations, force evaluations = 1119 2237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67667 | 0.67667 | 0.67667 | 0.0 | 74.79 Neigh | 0.1005 | 0.1005 | 0.1005 | 0.0 | 11.11 Comm | 0.022181 | 0.022181 | 0.022181 | 0.0 | 2.45 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.12 Other | | 0.1041 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 183 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 : 291267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291267 -235.19167 -235.19167 255.35226 198.49739 194.18913 373.37027 -235.19167 0 291300 -235.19388 -235.19388 11.840943 11.607139 11.600776 12.314913 -235.19388 0 291400 -235.19413 -235.19413 1.9669914 4.4090117 5.5510241 -4.0590616 -235.19413 0 291500 -235.19415 -235.19415 -0.073904433 0.0076905641 -0.63132475 0.40192089 -235.19415 0 291600 -235.19415 -235.19415 0.036516996 0.16684002 -0.037489532 -0.0197995 -235.19415 0 291700 -235.19415 -235.19415 -0.00089172164 0.0022886973 -0.0055586644 0.00059480225 -235.19415 0 291800 -235.19415 -235.19415 -7.3086924e-05 -0.00069871987 -5.3977309e-05 0.00053343641 -235.19415 0 291900 -235.19415 -235.19415 -4.9586895e-06 1.6780849e-05 -3.4473744e-05 2.8168263e-06 -235.19415 0 292000 -235.19415 -235.19415 -5.8102562e-07 -7.6476615e-07 -8.2181732e-07 -1.564934e-07 -235.19415 0 292100 -235.19415 -235.19415 8.9615635e-08 3.6258038e-07 2.5077696e-07 -3.4451044e-07 -235.19415 0 292200 -235.19415 -235.19415 7.3205572e-08 -6.3630576e-08 -1.0885094e-07 3.9209823e-07 -235.19415 0 292280 -235.19415 -235.19415 -2.4081406e-08 5.0059591e-08 1.9335109e-08 -1.4163892e-07 -235.19415 0 Loop time of 0.839817 on 1 procs for 1013 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191674876 -235.194149127 -235.194149127 Force two-norm initial, final = 1.00537 3.36467e-10 Force max component initial, final = 0.802211 3.04328e-10 Final line search alpha, max atom move = 1 3.04328e-10 Iterations, force evaluations = 1013 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57958 | 0.57958 | 0.57958 | 0.0 | 69.01 Neigh | 0.10316 | 0.10316 | 0.10316 | 0.0 | 12.28 Comm | 0.040076 | 0.040076 | 0.040076 | 0.0 | 4.77 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.11 Other | | 0.1158 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 164 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 : 292280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292280 -235.19523 -235.19523 209.31248 167.05868 170.70165 290.17712 -235.19523 0 292300 -235.19583 -235.19583 -37.268152 -38.128734 -38.066068 -35.609653 -235.19583 0 292400 -235.19649 -235.19649 -2.7040878 -2.2671734 -4.4421448 -1.4029452 -235.19649 0 292500 -235.19652 -235.19652 -0.41288464 -1.9586047 -1.0153101 1.7352609 -235.19652 0 292600 -235.19652 -235.19652 -0.12488858 -0.082216058 -0.18397571 -0.10847397 -235.19652 0 292700 -235.19652 -235.19652 -0.091343632 -0.088828375 -0.14053325 -0.044669268 -235.19652 0 292800 -235.19652 -235.19652 -0.012055321 0.033107718 -0.039919965 -0.029353716 -235.19652 0 292900 -235.19652 -235.19652 -0.019942602 -0.057793694 -0.025463999 0.023429889 -235.19652 0 293000 -235.19652 -235.19652 -0.026877863 -0.020093902 -0.029386879 -0.031152807 -235.19652 0 293100 -235.19652 -235.19652 0.00042417881 -0.0016329102 0.0032971432 -0.00039169657 -235.19652 0 293200 -235.19652 -235.19652 3.6668506e-05 3.2033032e-05 5.0269848e-05 2.7702637e-05 -235.19652 0 293235 -235.19652 -235.19652 2.4825713e-05 2.4168085e-05 2.4561904e-05 2.5747149e-05 -235.19652 0 Loop time of 0.78095 on 1 procs for 955 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19523398 -235.196520621 -235.196520621 Force two-norm initial, final = 0.811187 9.26624e-08 Force max component initial, final = 0.623678 5.53432e-08 Final line search alpha, max atom move = 1 5.53432e-08 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52635 | 0.52635 | 0.52635 | 0.0 | 67.40 Neigh | 0.073566 | 0.073566 | 0.073566 | 0.0 | 9.42 Comm | 0.078853 | 0.078853 | 0.078853 | 0.0 | 10.10 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.11 Other | | 0.1011 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 207 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 : 293235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293235 -235.19763 -235.19763 162.56668 131.75625 131.80346 224.14033 -235.19763 0 293300 -235.19831 -235.19831 -10.455043 -9.9919031 -8.7240014 -12.649224 -235.19831 0 293400 -235.19837 -235.19837 -0.11786067 0.16513002 -0.44567968 -0.073032365 -235.19837 0 293500 -235.19838 -235.19838 0.45997666 0.83340216 0.28742356 0.25910427 -235.19838 0 293600 -235.19838 -235.19838 0.073901086 0.37223778 0.086833367 -0.23736789 -235.19838 0 293700 -235.19838 -235.19838 0.062725821 0.029796068 -0.019735423 0.17811682 -235.19838 0 293800 -235.19838 -235.19838 0.026688552 0.052820128 0.049117641 -0.021872114 -235.19838 0 293900 -235.19838 -235.19838 -0.00018924291 0.00011281458 -6.8009429e-05 -0.00061253388 -235.19838 0 293960 -235.19838 -235.19838 0.0001495518 8.9531944e-05 0.00038508724 -2.5963786e-05 -235.19838 0 Loop time of 0.628583 on 1 procs for 725 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197630415 -235.198376409 -235.198376409 Force two-norm initial, final = 0.629311 8.6541e-07 Force max component initial, final = 0.48188 8.28044e-07 Final line search alpha, max atom move = 1 8.28044e-07 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43936 | 0.43936 | 0.43936 | 0.0 | 69.90 Neigh | 0.059793 | 0.059793 | 0.059793 | 0.0 | 9.51 Comm | 0.056549 | 0.056549 | 0.056549 | 0.0 | 9.00 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.11 Other | | 0.07207 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 202 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293960 -235.19918 -235.19918 102.02805 81.887374 83.273043 140.92374 -235.19918 0 294000 -235.19935 -235.19935 13.336798 16.351094 16.21561 7.4436893 -235.19935 0 294100 -235.19942 -235.19942 -4.4805013 -1.692967 -1.7856671 -9.9628699 -235.19942 0 294200 -235.19946 -235.19946 -0.58117212 -0.32329183 -0.81050178 -0.60972275 -235.19946 0 294300 -235.19946 -235.19946 -0.095927457 -0.18922842 -0.12912404 0.030570091 -235.19946 0 294400 -235.19946 -235.19946 -0.026076547 -0.039135869 -0.020951129 -0.018142644 -235.19946 0 294462 -235.19946 -235.19946 -0.0065481669 -0.013066922 -0.0078609829 0.0012834042 -235.19946 0 Loop time of 0.494729 on 1 procs for 502 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199183274 -235.199464614 -235.199464614 Force two-norm initial, final = 0.395173 3.93983e-05 Force max component initial, final = 0.303037 2.81019e-05 Final line search alpha, max atom move = 1 2.81019e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22374 | 0.22374 | 0.22374 | 0.0 | 45.22 Neigh | 0.18872 | 0.18872 | 0.18872 | 0.0 | 38.15 Comm | 0.04064 | 0.04064 | 0.04064 | 0.0 | 8.21 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.11 Other | | 0.04102 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 334 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294462 -235.19975 -235.19975 41.383726 32.692659 33.477099 57.981421 -235.19975 0 294500 -235.19979 -235.19979 0.41331839 0.30717002 0.30929557 0.62348958 -235.19979 0 294600 -235.1998 -235.1998 -0.013667111 -0.06094236 0.0086611518 0.011279874 -235.1998 0 294700 -235.1998 -235.1998 0.0018690332 0.0018071548 0.005042775 -0.0012428303 -235.1998 0 294800 -235.1998 -235.1998 0.00013285923 -0.00042890292 7.4594143e-05 0.00075288645 -235.1998 0 294900 -235.1998 -235.1998 1.7547064e-05 -9.7983465e-05 -0.00012223296 0.00027285762 -235.1998 0 295000 -235.1998 -235.1998 6.9862457e-08 1.6254802e-06 -2.5084442e-06 1.0925514e-06 -235.1998 0 295100 -235.1998 -235.1998 3.4291143e-09 1.1635185e-08 1.4433102e-08 -1.5780944e-08 -235.1998 0 295123 -235.1998 -235.1998 -1.2404313e-08 -1.3464143e-08 -6.9843976e-09 -1.6764397e-08 -235.1998 0 Loop time of 0.25527 on 1 procs for 661 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199749322 -235.199797149 -235.199797149 Force two-norm initial, final = 0.160922 4.87519e-11 Force max component initial, final = 0.124697 3.60546e-11 Final line search alpha, max atom move = 1 3.60546e-11 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19226 | 0.19226 | 0.19226 | 0.0 | 75.32 Neigh | 0.013708 | 0.013708 | 0.013708 | 0.0 | 5.37 Comm | 0.011516 | 0.011516 | 0.011516 | 0.0 | 4.51 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.26 Other | | 0.03701 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 50 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 : 295123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295123 -235.1997 -235.1997 -13.257579 -10.586199 -10.651462 -18.535077 -235.1997 0 295200 -235.1997 -235.1997 -0.0023422907 -0.0036457647 0.0024432229 -0.0058243304 -235.1997 0 295300 -235.1997 -235.1997 0.0014353349 0.001261622 0.0012289658 0.0018154168 -235.1997 0 295400 -235.1997 -235.1997 -0.00025176446 -6.0614418e-05 -0.00038892939 -0.00030574958 -235.1997 0 295500 -235.1997 -235.1997 -2.9391983e-07 -5.7516155e-07 -2.8646584e-08 -2.7795136e-07 -235.1997 0 295567 -235.1997 -235.1997 -1.1086568e-08 -1.6729235e-08 -2.6143294e-09 -1.391614e-08 -235.1997 0 Loop time of 0.231415 on 1 procs for 444 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199695934 -235.1997009 -235.1997009 Force two-norm initial, final = 0.051533 1.67419e-10 Force max component initial, final = 0.0398644 6.34037e-11 Final line search alpha, max atom move = 0.5 3.17018e-11 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19384 | 0.19384 | 0.19384 | 0.0 | 83.76 Neigh | 0.0040047 | 0.0040047 | 0.0040047 | 0.0 | 1.73 Comm | 0.0075023 | 0.0075023 | 0.0075023 | 0.0 | 3.24 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.03 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.19 Other | | 0.02556 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295567 -235.19893 -235.19893 -68.980352 -55.250302 -56.601932 -95.088822 -235.19893 0 295600 -235.19899 -235.19899 -8.7738085 -11.220237 -11.127292 -3.9738959 -235.19899 0 295700 -235.19904 -235.19904 -0.3943927 0.023635748 0.011337701 -1.2181515 -235.19904 0 295800 -235.19905 -235.19905 0.23180307 0.98729086 -0.56656633 0.27468468 -235.19905 0 295900 -235.19905 -235.19905 -0.058275379 -0.049890045 -0.065463094 -0.059472998 -235.19905 0 296000 -235.19905 -235.19905 2.4203119e-05 5.223197e-05 4.3324427e-05 -2.2947041e-05 -235.19905 0 296100 -235.19905 -235.19905 2.746976e-06 2.113931e-06 2.7504513e-06 3.3765456e-06 -235.19905 0 296146 -235.19905 -235.19905 1.7055259e-07 5.6218195e-07 1.5460247e-06 -1.5965489e-06 -235.19905 0 Loop time of 0.527286 on 1 procs for 579 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198925834 -235.199051145 -235.199051145 Force two-norm initial, final = 0.267043 4.95122e-09 Force max component initial, final = 0.204509 3.43365e-09 Final line search alpha, max atom move = 1 3.43365e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37071 | 0.37071 | 0.37071 | 0.0 | 70.31 Neigh | 0.092062 | 0.092062 | 0.092062 | 0.0 | 17.46 Comm | 0.013705 | 0.013705 | 0.013705 | 0.0 | 2.60 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.10 Other | | 0.05019 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 246 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296146 -235.19711 -235.19711 -134.57862 -110.87833 -110.70623 -182.15131 -235.19711 0 296200 -235.19756 -235.19756 -3.9287561 -8.8725582 0.86377828 -3.7774884 -235.19756 0 296300 -235.19758 -235.19758 -0.17786627 0.53005174 -0.53989565 -0.52375489 -235.19758 0 296400 -235.19758 -235.19758 0.0028031786 0.15744659 -0.17194345 0.022906395 -235.19758 0 296500 -235.19758 -235.19758 0.11398174 0.056366414 0.18158164 0.10399717 -235.19758 0 296600 -235.19758 -235.19758 -0.0065388293 -0.0068793075 -0.0064480105 -0.0062891698 -235.19758 0 296700 -235.19758 -235.19758 -7.2532404e-05 -6.6676084e-05 -8.0290468e-05 -7.063066e-05 -235.19758 0 296788 -235.19758 -235.19758 -2.018802e-07 -6.0375464e-06 4.3127395e-06 1.1191664e-06 -235.19758 0 Loop time of 0.542039 on 1 procs for 642 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197110238 -235.197580701 -235.197580701 Force two-norm initial, final = 0.518638 1.63479e-08 Force max component initial, final = 0.391722 1.2982e-08 Final line search alpha, max atom move = 1 1.2982e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39946 | 0.39946 | 0.39946 | 0.0 | 73.69 Neigh | 0.060022 | 0.060022 | 0.060022 | 0.0 | 11.07 Comm | 0.013373 | 0.013373 | 0.013373 | 0.0 | 2.47 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.12 Other | | 0.06842 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 102 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296788 -235.19442 -235.19442 -193.81778 -160.99792 -160.03343 -260.42199 -235.19442 0 296800 -235.1951 -235.1951 -30.981445 -31.55646 -31.4975 -29.890376 -235.1951 0 296900 -235.19533 -235.19533 7.3740901 5.0044786 5.0061365 12.111655 -235.19533 0 297000 -235.19541 -235.19541 -2.9124072 -2.9848297 -1.7007663 -4.0516254 -235.19541 0 297100 -235.19541 -235.19541 0.097418352 0.096805892 0.095046871 0.10040229 -235.19541 0 297200 -235.19541 -235.19541 -0.0042094589 -0.0076379531 -0.0048192508 -0.00017117282 -235.19541 0 297300 -235.19541 -235.19541 -0.017174383 -0.0038072183 -0.024926476 -0.022789454 -235.19541 0 297400 -235.19541 -235.19541 -0.044601908 -0.040726931 -0.044392245 -0.048686547 -235.19541 0 297500 -235.19541 -235.19541 0.0022555469 0.0028746878 8.3703818e-05 0.0038082492 -235.19541 0 297600 -235.19541 -235.19541 0.0038224692 0.007044622 0.002798249 0.0016245366 -235.19541 0 297700 -235.19541 -235.19541 0.00029523082 -0.0015692802 -0.0025064506 0.0049614232 -235.19541 0 297800 -235.19541 -235.19541 0.015619667 0.017281242 0.02034286 0.0092348975 -235.19541 0 297845 -235.19541 -235.19541 0.0014017384 0.001413042 0.0014698578 0.0013223152 -235.19541 0 Loop time of 0.951645 on 1 procs for 1057 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194417318 -235.195411798 -235.195411798 Force two-norm initial, final = 0.745535 7.39647e-06 Force max component initial, final = 0.559951 3.1598e-06 Final line search alpha, max atom move = 1 3.1598e-06 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65644 | 0.65644 | 0.65644 | 0.0 | 68.98 Neigh | 0.1263 | 0.1263 | 0.1263 | 0.0 | 13.27 Comm | 0.044299 | 0.044299 | 0.044299 | 0.0 | 4.66 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.11 Other | | 0.1233 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 288 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297845 -235.19169 -235.19169 -219.80746 -174.93303 -185.7523 -298.73704 -235.19169 0 297900 -235.19295 -235.19295 -12.458762 -12.024358 -12.016518 -13.33541 -235.19295 0 298000 -235.19308 -235.19308 -0.96387951 -1.3167945 -1.0040241 -0.57081986 -235.19308 0 298100 -235.19308 -235.19308 -0.077005263 -0.15309646 0.094057846 -0.17197718 -235.19308 0 298200 -235.19308 -235.19308 -0.16665919 -0.15070369 -0.23562277 -0.11365113 -235.19308 0 298300 -235.19308 -235.19308 -0.062857226 -0.068732333 -0.12783605 0.007996707 -235.19308 0 298400 -235.19308 -235.19308 -0.10920262 -0.17184983 -0.087312129 -0.06844591 -235.19308 0 298500 -235.19308 -235.19308 -0.05774712 -0.010615299 -0.055446862 -0.1071792 -235.19308 0 298600 -235.19308 -235.19308 0.0029537279 -0.027460419 -0.00083968446 0.037161287 -235.19308 0 298655 -235.19308 -235.19308 0.0049086035 0.0027497842 0.0042568638 0.0077191624 -235.19308 0 Loop time of 0.714188 on 1 procs for 810 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191692622 -235.193083275 -235.193083275 Force two-norm initial, final = 0.847537 2.09057e-05 Force max component initial, final = 0.642174 1.65921e-05 Final line search alpha, max atom move = 1 1.65921e-05 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52399 | 0.52399 | 0.52399 | 0.0 | 73.37 Neigh | 0.069296 | 0.069296 | 0.069296 | 0.0 | 9.70 Comm | 0.025698 | 0.025698 | 0.025698 | 0.0 | 3.60 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.11 Other | | 0.09428 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 183 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 : 298655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298655 -235.19148 -235.19148 -265.8248 -207.16843 -199.85931 -390.44665 -235.19148 0 298700 -235.193 -235.193 -48.583726 -59.932445 -58.982663 -26.836069 -235.193 0 298800 -235.1942 -235.1942 -11.267361 0.33300342 -0.86537739 -33.26971 -235.1942 0 298900 -235.19463 -235.19463 13.849969 7.7870393 8.5349814 25.227887 -235.19463 0 299000 -235.19481 -235.19481 -11.574434 -14.638043 -14.301216 -5.7840438 -235.19481 0 299100 -235.19506 -235.19506 5.1466119 3.1276328 3.3503836 8.9618192 -235.19506 0 299200 -235.19512 -235.19512 -42.732048 -42.067259 -42.351968 -43.776918 -235.19512 0 299300 -235.19528 -235.19528 0.30340155 6.6819169 -6.3395253 0.56781308 -235.19528 0 299400 -235.1953 -235.1953 -0.65868803 -0.59755439 -0.71760443 -0.66090527 -235.1953 0 299500 -235.1953 -235.1953 -0.035337294 -0.077474605 -0.10739464 0.078857362 -235.1953 0 299600 -235.1953 -235.1953 0.057750613 0.061116591 0.040683341 0.071451907 -235.1953 0 299700 -235.1953 -235.1953 -0.0064051826 0.025841539 -0.0073732829 -0.037683804 -235.1953 0 299800 -235.1953 -235.1953 0.0017897712 0.00086847663 0.0021119364 0.0023889005 -235.1953 0 299837 -235.1953 -235.1953 6.8241884e-05 9.4156947e-05 4.2590372e-06 0.00010630967 -235.1953 0 Loop time of 1.39888 on 1 procs for 1182 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191484313 -235.195299544 -235.195299544 Force two-norm initial, final = 1.04825 3.15399e-07 Force max component initial, final = 0.839065 2.28474e-07 Final line search alpha, max atom move = 1 2.28474e-07 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64158 | 0.64158 | 0.64158 | 0.0 | 45.86 Neigh | 0.52677 | 0.52677 | 0.52677 | 0.0 | 37.66 Comm | 0.072387 | 0.072387 | 0.072387 | 0.0 | 5.17 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.08 Other | | 0.1568 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1026 Dangerous builds = 915 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299837 -235.20759 -235.20759 -291.54955 -206.77035 -202.59126 -465.28704 -235.20759 0 299900 -235.21086 -235.21086 -56.761528 -70.615437 -69.239041 -30.430105 -235.21086 0 300000 -235.2125 -235.2125 -12.262446 0.60080699 -0.78619975 -36.601944 -235.2125 0 300100 -235.21305 -235.21305 15.391435 8.1519091 8.9880444 29.034351 -235.21305 0 300200 -235.21361 -235.21361 -17.317044 -8.7042725 -9.6843046 -33.562554 -235.21361 0 300300 -235.21392 -235.21392 -3.0173969 -5.0102418 -8.482563 4.4406141 -235.21392 0 300400 -235.21397 -235.21397 -2.0524424 -1.5034277 -1.712572 -2.9413274 -235.21397 0 300500 -235.21397 -235.21397 -0.72563654 -0.6044709 -0.85686687 -0.71557187 -235.21397 0 300600 -235.21397 -235.21397 0.017932544 0.02065496 0.0066953549 0.026447319 -235.21397 0 300638 -235.21397 -235.21397 0.0023768585 0.0022857129 0.0026915787 0.002153284 -235.21397 0 Loop time of 0.668637 on 1 procs for 801 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207588432 -235.213972654 -235.213972654 Force two-norm initial, final = 1.18636 9.5128e-06 Force max component initial, final = 0.999476 5.77775e-06 Final line search alpha, max atom move = 1 5.77775e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27545 | 0.27545 | 0.27545 | 0.0 | 41.20 Neigh | 0.26771 | 0.26771 | 0.26771 | 0.0 | 40.04 Comm | 0.049378 | 0.049378 | 0.049378 | 0.0 | 7.38 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.12 Other | | 0.07519 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 731 Dangerous builds = 623 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300638 -235.23994 -235.23994 -234.90161 -136.17793 -174.06898 -394.45793 -235.23994 0 300700 -235.24214 -235.24214 29.206021 39.868484 40.098397 7.6511809 -235.24214 0 300800 -235.24304 -235.24304 -20.96042 -19.605499 -19.655399 -23.620363 -235.24304 0 300900 -235.24332 -235.24332 -4.8118712 -12.039479 -12.240241 9.8441068 -235.24332 0 301000 -235.24361 -235.24361 -8.4609558 -10.7077 -10.811323 -3.8638445 -235.24361 0 301100 -235.24365 -235.24365 -1.2808592 0.99421068 1.0601213 -5.8969096 -235.24365 0 301200 -235.24384 -235.24384 0.42947729 0.43413541 0.73446959 0.11982688 -235.24384 0 301300 -235.24386 -235.24386 -0.067724322 -0.12941555 -0.087715409 0.013957994 -235.24386 0 301400 -235.24386 -235.24386 -0.001968033 -0.013616279 -0.04042675 0.04813893 -235.24386 0 301500 -235.24386 -235.24386 0.023834011 -0.007897657 0.028967276 0.050432412 -235.24386 0 301600 -235.24386 -235.24386 0.012918785 0.023266755 0.011042247 0.0044473534 -235.24386 0 301700 -235.24386 -235.24386 0.0017921394 0.0043391468 -0.0021758244 0.0032130957 -235.24386 0 301800 -235.24386 -235.24386 8.8106218e-05 0.00010586801 7.0052768e-05 8.8397877e-05 -235.24386 0 301881 -235.24386 -235.24386 -3.0231901e-10 1.6303668e-10 6.9553011e-10 -1.7655238e-09 -235.24386 0 Loop time of 1.35163 on 1 procs for 1243 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.23993989 -235.243863544 -235.243863544 Force two-norm initial, final = 0.978562 1.41232e-11 Force max component initial, final = 0.846911 4.58948e-12 Final line search alpha, max atom move = 0.5 2.29474e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77122 | 0.77122 | 0.77122 | 0.0 | 57.06 Neigh | 0.40585 | 0.40585 | 0.40585 | 0.0 | 30.03 Comm | 0.063308 | 0.063308 | 0.063308 | 0.0 | 4.68 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.09 Other | | 0.1098 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 1004 Dangerous builds = 943 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301881 -235.27149 -235.27149 -195.04985 -106.45135 -154.62215 -324.07605 -235.27149 0 301900 -235.27222 -235.27222 -21.992584 -3.9627283 -2.1056455 -59.909377 -235.27222 0 302000 -235.27321 -235.27321 18.847824 12.311099 11.233183 32.999191 -235.27321 0 302100 -235.27348 -235.27348 -12.241237 -15.44988 -16.154263 -5.1195673 -235.27348 0 302200 -235.2736 -235.2736 -2.7885776 0.47762417 1.1092625 -9.9526196 -235.2736 0 302300 -235.27387 -235.27387 0.14907297 -0.29194491 2.0761187 -1.3369549 -235.27387 0 302400 -235.2739 -235.2739 1.0728579 2.059352 -0.65738264 1.8166045 -235.2739 0 302500 -235.2739 -235.2739 0.044638043 0.0520063 0.058804557 0.023103274 -235.2739 0 302600 -235.2739 -235.2739 -0.01595574 -0.015663658 -0.018965733 -0.01323783 -235.2739 0 302700 -235.2739 -235.2739 -0.0019321594 -0.0013960386 -0.0016865321 -0.0027139076 -235.2739 0 302800 -235.2739 -235.2739 -0.0015556214 -0.0019371817 -0.0017815613 -0.00094812129 -235.2739 0 302900 -235.2739 -235.2739 -0.00015160011 7.1191338e-06 -0.00068958846 0.00022766899 -235.2739 0 303000 -235.2739 -235.2739 0.00040490024 -0.0012184144 -0.004784329 0.0072174441 -235.2739 0 303100 -235.2739 -235.2739 3.8201758e-06 -3.5721783e-05 3.7879286e-05 9.3030238e-06 -235.2739 0 303200 -235.2739 -235.2739 6.2314351e-06 5.8317712e-06 6.9950175e-06 5.8675167e-06 -235.2739 0 303300 -235.2739 -235.2739 8.8934892e-09 1.627904e-08 1.498544e-09 8.9028835e-09 -235.2739 0 303301 -235.2739 -235.2739 8.8934892e-09 1.627904e-08 1.498544e-09 8.9028835e-09 -235.2739 0 Loop time of 1.24564 on 1 procs for 1420 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.271492747 -235.273902352 -235.273902352 Force two-norm initial, final = 0.80949 4.91179e-10 Force max component initial, final = 0.695533 9.70593e-11 Final line search alpha, max atom move = 0.5 4.85297e-11 Iterations, force evaluations = 1420 2840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75868 | 0.75868 | 0.75868 | 0.0 | 60.91 Neigh | 0.24726 | 0.24726 | 0.24726 | 0.0 | 19.85 Comm | 0.085454 | 0.085454 | 0.085454 | 0.0 | 6.86 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.10 Other | | 0.1528 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 732 Dangerous builds = 667 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303301 -235.29595 -235.29595 -171.82395 -90.764382 -143.10237 -281.60509 -235.29595 0 303400 -235.29722 -235.29722 -24.074914 -29.013983 -31.329531 -11.881227 -235.29722 0 303500 -235.29754 -235.29754 -4.1006928 -0.20337786 1.3950303 -13.493731 -235.29754 0 303600 -235.29768 -235.29768 11.394324 8.9544044 8.0399555 17.188612 -235.29768 0 303700 -235.29794 -235.29794 -8.0809828 -3.9085525 -14.124077 -6.2103191 -235.29794 0 303800 -235.29799 -235.29799 0.38855791 0.35930458 0.515394 0.29097514 -235.29799 0 303900 -235.29799 -235.29799 -0.34003625 -0.54010013 -0.32482416 -0.15518447 -235.29799 0 304000 -235.29799 -235.29799 0.59846343 1.1018052 0.3224443 0.37114083 -235.29799 0 304100 -235.29799 -235.29799 0.091419908 0.039064071 0.15823477 0.076960879 -235.29799 0 304200 -235.29799 -235.29799 -0.016595514 0.0055024114 -0.042971412 -0.012317541 -235.29799 0 304300 -235.29799 -235.29799 -0.0138851 -0.021601321 -0.0038785707 -0.01617541 -235.29799 0 304400 -235.29799 -235.29799 -0.00036008942 -0.00033973768 0.0024744719 -0.0032150024 -235.29799 0 304500 -235.29799 -235.29799 -8.0550744e-06 -8.0683876e-05 0.00013149739 -7.4978741e-05 -235.29799 0 304559 -235.29799 -235.29799 -3.9199211e-07 -5.2148072e-07 8.0214737e-07 -1.456643e-06 -235.29799 0 Loop time of 0.872807 on 1 procs for 1258 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.295946473 -235.297986859 -235.297986859 Force two-norm initial, final = 0.709614 9.44707e-09 Force max component initial, final = 0.604191 3.12568e-09 Final line search alpha, max atom move = 0.5 1.56284e-09 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48183 | 0.48183 | 0.48183 | 0.0 | 55.20 Neigh | 0.20946 | 0.20946 | 0.20946 | 0.0 | 24.00 Comm | 0.04104 | 0.04104 | 0.04104 | 0.0 | 4.70 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.13 Other | | 0.1391 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 679 Dangerous builds = 596 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304559 -235.31659 -235.31659 -197.04436 -98.258338 -161.84006 -331.03469 -235.31659 0 304600 -235.31982 -235.31982 -7.335972 -13.301943 -17.849628 9.1436552 -235.31982 0 304700 -235.32046 -235.32046 14.365461 16.701576 18.830172 7.5646341 -235.32046 0 304800 -235.32077 -235.32077 -14.389377 -12.236807 -10.789077 -20.142246 -235.32077 0 304900 -235.32093 -235.32093 -5.154211 -8.6871301 -11.722381 4.9468785 -235.32093 0 305000 -235.32102 -235.32102 9.6547802 11.020029 12.363098 5.5812142 -235.32102 0 305100 -235.32109 -235.32109 -7.9284686 -7.1962188 -6.7383398 -9.8508473 -235.32109 0 305200 -235.32114 -235.32114 -1.9054497 -3.503979 -4.8944808 2.6821106 -235.32114 0 305300 -235.32118 -235.32118 4.0891121 4.6685347 5.2453787 2.3534229 -235.32118 0 305400 -235.32127 -235.32127 -2.5443627 -2.0502235 -1.7306857 -3.8521788 -235.32127 0 305500 -235.32149 -235.32149 -0.15788314 -0.042077213 0.32660215 -0.75817437 -235.32149 0 305600 -235.32151 -235.32151 -0.043240987 0.12468899 -0.076372822 -0.17803914 -235.32151 0 305700 -235.32151 -235.32151 0.30821239 0.4818432 0.20248181 0.24031217 -235.32151 0 305800 -235.32151 -235.32151 -0.00092446688 -0.013570896 -0.024445358 0.035242853 -235.32151 0 305900 -235.32151 -235.32151 0.011226129 0.010302489 -0.0078677235 0.031243622 -235.32151 0 305938 -235.32151 -235.32151 5.1298102e-05 -0.0077629922 0.0072817275 0.00063515902 -235.32151 0 Loop time of 1.06181 on 1 procs for 1379 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31659414 -235.321506139 -235.321506139 Force two-norm initial, final = 0.825599 2.68942e-05 Force max component initial, final = 0.710014 1.66346e-05 Final line search alpha, max atom move = 1 1.66346e-05 Iterations, force evaluations = 1379 2758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43816 | 0.43816 | 0.43816 | 0.0 | 41.27 Neigh | 0.428 | 0.428 | 0.428 | 0.0 | 40.31 Comm | 0.05603 | 0.05603 | 0.05603 | 0.0 | 5.28 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.12 Other | | 0.1381 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 1516 Dangerous builds = 1351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305938 -235.34581 -235.34581 -196.66268 -93.457296 -139.50718 -357.02356 -235.34581 0 306000 -235.35329 -235.35329 -6.5286228 -3.9575905 -3.0916441 -12.536634 -235.35329 0 306100 -235.35351 -235.35351 -3.9067185 -4.2459988 -3.9604184 -3.5137383 -235.35351 0 306200 -235.35355 -235.35355 0.99388429 1.1064474 2.8452883 -0.97008289 -235.35355 0 306300 -235.35355 -235.35355 0.35833739 0.39057562 0.21579871 0.46863782 -235.35355 0 306400 -235.35355 -235.35355 0.03432224 -0.028348259 0.13550788 -0.0041929033 -235.35355 0 306500 -235.35355 -235.35355 0.0052086062 0.021299368 -0.0087126706 0.0030391216 -235.35355 0 306600 -235.35355 -235.35355 -0.00059201147 -0.0093905553 0.024671436 -0.017056915 -235.35355 0 306700 -235.35355 -235.35355 -0.0011541152 -0.0022802642 -0.0018697061 0.00068762472 -235.35355 0 306800 -235.35355 -235.35355 -0.00018407613 -0.0002441051 -0.00039216269 8.4039398e-05 -235.35355 0 306900 -235.35355 -235.35355 -3.9902993e-05 -7.7129631e-05 -3.2863903e-05 -9.7154455e-06 -235.35355 0 306997 -235.35355 -235.35355 1.4537601e-08 -1.0707842e-08 1.6751881e-08 3.7568763e-08 -235.35355 0 Loop time of 0.53636 on 1 procs for 1059 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.345807976 -235.353552728 -235.353552728 Force two-norm initial, final = 0.857228 1.32034e-08 Force max component initial, final = 0.765363 3.77639e-09 Final line search alpha, max atom move = 0.5 1.8882e-09 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38028 | 0.38028 | 0.38028 | 0.0 | 70.90 Neigh | 0.07365 | 0.07365 | 0.07365 | 0.0 | 13.73 Comm | 0.020483 | 0.020483 | 0.020483 | 0.0 | 3.82 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.19 Other | | 0.06077 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 171 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 : 306997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306997 -235.38661 -235.38661 -132.28057 -76.479156 -37.705632 -282.65691 -235.38661 0 307000 -235.38698 -235.38698 -17.475434 -29.728849 -41.757603 19.060151 -235.38698 0 307100 -235.39048 -235.39048 20.184349 26.96454 34.737074 -1.1485667 -235.39048 0 307200 -235.39101 -235.39101 -10.463864 -9.9042154 -9.4975982 -11.989779 -235.39101 0 307300 -235.39115 -235.39115 -2.5055345 -5.7064188 -9.5360105 7.7258257 -235.39115 0 307400 -235.3914 -235.3914 -0.98294207 -4.578037 -3.7563382 5.385549 -235.3914 0 307500 -235.39149 -235.39149 -0.32332634 -0.22997544 -0.54452247 -0.1954811 -235.39149 0 307600 -235.39149 -235.39149 -0.31144768 -0.5291285 0.056106058 -0.46132061 -235.39149 0 307700 -235.39149 -235.39149 -0.00037453187 0.0083758265 0.016553867 -0.026053289 -235.39149 0 307800 -235.39149 -235.39149 -0.0086059591 -0.0085685809 -0.008147318 -0.0091019783 -235.39149 0 307900 -235.39149 -235.39149 0.00010126533 0.00049164995 -0.0004014642 0.00021361024 -235.39149 0 307973 -235.39149 -235.39149 -2.5624116e-05 5.1811366e-05 -0.00013436546 5.6817489e-06 -235.39149 0 Loop time of 0.861014 on 1 procs for 976 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.386613682 -235.391491286 -235.391491286 Force two-norm initial, final = 0.646983 7.9295e-07 Force max component initial, final = 0.605579 2.87723e-07 Final line search alpha, max atom move = 1 2.87723e-07 Iterations, force evaluations = 976 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44735 | 0.44735 | 0.44735 | 0.0 | 51.96 Neigh | 0.24565 | 0.24565 | 0.24565 | 0.0 | 28.53 Comm | 0.05096 | 0.05096 | 0.05096 | 0.0 | 5.92 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.10 Other | | 0.116 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 680 Dangerous builds = 600 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307973 -235.4185 -235.4185 -21.060198 -14.452611 49.146599 -97.874583 -235.4185 0 308000 -235.41891 -235.41891 -6.3856056 -13.785538 -19.697326 14.326047 -235.41891 0 308100 -235.41918 -235.41918 6.4515574 7.360294 8.187993 3.8063853 -235.41918 0 308200 -235.41922 -235.41922 -2.9103545 -1.6787012 -4.7184328 -2.3339293 -235.41922 0 308300 -235.41922 -235.41922 0.12866289 0.16652508 0.12159103 0.097872546 -235.41922 0 308400 -235.41922 -235.41922 -0.0011657067 -0.018490724 0.059068177 -0.044074573 -235.41922 0 308500 -235.41922 -235.41922 3.2366958e-05 -0.00030044906 0.00015742347 0.00024012647 -235.41922 0 308600 -235.41922 -235.41922 -2.5654728e-05 -3.399353e-06 -3.4594369e-05 -3.8970461e-05 -235.41922 0 308700 -235.41922 -235.41922 -4.4630161e-07 -5.5795879e-07 -7.4496682e-07 -3.5979226e-08 -235.41922 0 308757 -235.41922 -235.41922 -1.1582719e-07 -1.2832532e-07 -1.0662393e-07 -1.1253232e-07 -235.41922 0 Loop time of 0.498595 on 1 procs for 784 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.418496149 -235.419221538 -235.419221538 Force two-norm initial, final = 0.244442 4.31316e-10 Force max component initial, final = 0.209629 2.74854e-10 Final line search alpha, max atom move = 1 2.74854e-10 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30186 | 0.30186 | 0.30186 | 0.0 | 60.54 Neigh | 0.11317 | 0.11317 | 0.11317 | 0.0 | 22.70 Comm | 0.039092 | 0.039092 | 0.039092 | 0.0 | 7.84 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.04 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.14 Other | | 0.04358 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 305 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308757 -235.42974 -235.42974 62.083283 23.59964 95.618566 67.031643 -235.42974 0 308800 -235.42985 -235.42985 0.87768739 0.68643014 0.32744203 1.61919 -235.42985 0 308900 -235.42986 -235.42986 -0.27481744 -0.34457959 -0.33252854 -0.14734419 -235.42986 0 309000 -235.42986 -235.42986 0.080057124 0.063659587 0.014632792 0.16187899 -235.42986 0 309100 -235.42986 -235.42986 0.00047731557 0.018750574 0.01310105 -0.030419677 -235.42986 0 309200 -235.42986 -235.42986 -0.013587114 -0.0076809486 -0.01765332 -0.015427072 -235.42986 0 309300 -235.42986 -235.42986 2.789763e-05 -0.00018529141 8.4864807e-05 0.00018411949 -235.42986 0 309375 -235.42986 -235.42986 -0.00043101687 -0.00067708031 -0.00023116034 -0.00038480995 -235.42986 0 Loop time of 0.332944 on 1 procs for 618 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.429737094 -235.429858223 -235.429858223 Force two-norm initial, final = 0.255713 1.74393e-06 Force max component initial, final = 0.204795 1.45069e-06 Final line search alpha, max atom move = 1 1.45069e-06 Iterations, force evaluations = 618 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23309 | 0.23309 | 0.23309 | 0.0 | 70.01 Neigh | 0.038882 | 0.038882 | 0.038882 | 0.0 | 11.68 Comm | 0.0095348 | 0.0095348 | 0.0095348 | 0.0 | 2.86 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.15 Other | | 0.05082 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309375 -235.42602 -235.42602 126.37682 55.876938 115.7925 207.46102 -235.42602 0 309400 -235.4276 -235.4276 -4.920563 1.977435 0.73382695 -17.472951 -235.4276 0 309500 -235.42769 -235.42769 -1.5939875 -1.2222262 -0.87910734 -2.6806291 -235.42769 0 309600 -235.42769 -235.42769 0.011586545 0.035004818 -0.0090536792 0.0088084957 -235.42769 0 309700 -235.42769 -235.42769 -0.012940652 0.042899501 0.024769241 -0.1064907 -235.42769 0 309800 -235.42769 -235.42769 -2.8412403e-05 -9.3233655e-05 -6.4030077e-05 7.2026522e-05 -235.42769 0 309900 -235.42769 -235.42769 -2.4251995e-06 -1.4839872e-06 1.5898483e-06 -7.3814596e-06 -235.42769 0 309905 -235.42769 -235.42769 1.2971477e-06 -3.0893192e-06 7.315845e-06 -3.3508258e-07 -235.42769 0 Loop time of 0.207615 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 = -235.426023153 -235.427688823 -235.427688823 Force two-norm initial, final = 0.52969 3.02904e-08 Force max component initial, final = 0.444396 1.56723e-08 Final line search alpha, max atom move = 1 1.56723e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14749 | 0.14749 | 0.14749 | 0.0 | 71.04 Neigh | 0.02126 | 0.02126 | 0.02126 | 0.0 | 10.24 Comm | 0.010115 | 0.010115 | 0.010115 | 0.0 | 4.87 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.23 Other | | 0.02818 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 102 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309905 -235.4186 -235.4186 156.10815 75.339364 119.36378 273.6213 -235.4186 0 310000 -235.42147 -235.42147 -27.822137 -39.677922 -39.18152 -4.6069695 -235.42147 0 310100 -235.42152 -235.42152 -0.031660554 -0.086910073 -0.085873842 0.077802251 -235.42152 0 310200 -235.42152 -235.42152 0.37932871 0.14727118 0.57699642 0.41371853 -235.42152 0 310300 -235.42152 -235.42152 0.01009707 -0.038136275 0.074192467 -0.0057649827 -235.42152 0 310400 -235.42152 -235.42152 0.007917528 0.012868449 0.0052221598 0.0056619752 -235.42152 0 310500 -235.42152 -235.42152 0.0021553599 0.0023326464 0.0041882137 -5.4780324e-05 -235.42152 0 310574 -235.42152 -235.42152 0.00031184128 0.0010764429 0.00081594097 -0.00095686001 -235.42152 0 Loop time of 0.273801 on 1 procs for 669 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 = -235.418604264 -235.421523161 -235.421523161 Force two-norm initial, final = 0.669957 3.5733e-06 Force max component initial, final = 0.586253 2.30753e-06 Final line search alpha, max atom move = 1 2.30753e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18426 | 0.18426 | 0.18426 | 0.0 | 67.30 Neigh | 0.039966 | 0.039966 | 0.039966 | 0.0 | 14.60 Comm | 0.013668 | 0.013668 | 0.013668 | 0.0 | 4.99 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.24 Other | | 0.03513 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 206 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 : 310574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310574 -235.40002 -235.40002 24.548402 7.526214 -18.260771 84.379764 -235.40002 0 310600 -235.40038 -235.40038 -0.25685531 -2.061386 -1.9243691 3.2151891 -235.40038 0 310700 -235.40041 -235.40041 0.094848236 0.12102528 0.11779629 0.045723135 -235.40041 0 310800 -235.40041 -235.40041 0.006770265 0.012613562 0.036470868 -0.028773635 -235.40041 0 310900 -235.40041 -235.40041 -0.010343549 -0.017564365 -0.016630047 0.0031637654 -235.40041 0 311000 -235.40041 -235.40041 0.00050070113 0.011038597 -0.0032814202 -0.0062550739 -235.40041 0 311100 -235.40041 -235.40041 0.00088899757 3.995218e-06 0.0012758404 0.0013871571 -235.40041 0 311180 -235.40041 -235.40041 3.8981912e-05 0.00011693182 0.0002201071 -0.00022009319 -235.40041 0 Loop time of 0.364976 on 1 procs for 606 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.400018142 -235.400409588 -235.400409588 Force two-norm initial, final = 0.191017 1.30585e-06 Force max component initial, final = 0.18084 4.71844e-07 Final line search alpha, max atom move = 1 4.71844e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2716 | 0.2716 | 0.2716 | 0.0 | 74.42 Neigh | 0.026285 | 0.026285 | 0.026285 | 0.0 | 7.20 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 5.68 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.13 Other | | 0.04578 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 62 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311180 -235.38806 -235.38806 139.87574 59.510644 120.20838 239.9082 -235.38806 0 311200 -235.38951 -235.38951 12.644106 25.694922 23.837532 -11.600135 -235.38951 0 311300 -235.38975 -235.38975 -0.19919746 1.305473 -1.2137893 -0.68927599 -235.38975 0 311400 -235.38976 -235.38976 -0.84458364 -0.35979872 2.1462762 -4.3202284 -235.38976 0 311500 -235.38976 -235.38976 0.032547766 -0.052797127 0.056603981 0.093836443 -235.38976 0 311600 -235.38976 -235.38976 0.080248332 0.14573947 0.04359647 0.05140906 -235.38976 0 311700 -235.38976 -235.38976 -0.013760398 -0.012780488 -0.028159901 -0.00034080635 -235.38976 0 311800 -235.38976 -235.38976 0.00089350593 -0.0014916474 0.0040773345 9.4830678e-05 -235.38976 0 311894 -235.38976 -235.38976 5.2058803e-07 0.0002603038 0.00026660284 -0.00052534487 -235.38976 0 Loop time of 0.264424 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.388058879 -235.389758249 -235.389758249 Force two-norm initial, final = 0.596263 2.14105e-06 Force max component initial, final = 0.514179 1.12586e-06 Final line search alpha, max atom move = 0.5 5.62929e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19027 | 0.19027 | 0.19027 | 0.0 | 71.96 Neigh | 0.025825 | 0.025825 | 0.025825 | 0.0 | 9.77 Comm | 0.012239 | 0.012239 | 0.012239 | 0.0 | 4.63 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.04 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.24 Other | | 0.03535 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311894 -235.36999 -235.36999 94.766396 10.870423 98.670248 174.75852 -235.36999 0 311900 -235.37048 -235.37048 -41.862918 -41.985094 -114.80257 31.198911 -235.37048 0 312000 -235.37081 -235.37081 -2.7516639 -5.4848894 -1.5614425 -1.2086599 -235.37081 0 312100 -235.37082 -235.37082 -0.30479279 2.4221194 -1.9032055 -1.4332923 -235.37082 0 312200 -235.37082 -235.37082 -0.0042594217 0.012338109 0.027744531 -0.052860905 -235.37082 0 312300 -235.37082 -235.37082 -0.017355316 -0.026541926 -0.022535804 -0.0029882161 -235.37082 0 312400 -235.37082 -235.37082 -0.0032484566 0.0033712312 0.0017894842 -0.014906085 -235.37082 0 312500 -235.37082 -235.37082 -0.0025158238 0.0036930204 0.0023124089 -0.013552901 -235.37082 0 312600 -235.37082 -235.37082 -0.00096653063 -0.0052114432 0.0037168862 -0.0014050349 -235.37082 0 312700 -235.37082 -235.37082 -2.4046473e-05 -5.031708e-07 2.1116488e-05 -9.2752735e-05 -235.37082 0 312727 -235.37082 -235.37082 0.00061489991 0.00066835278 0.00061813413 0.00055821283 -235.37082 0 Loop time of 0.455122 on 1 procs for 833 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.369986228 -235.370823609 -235.370823609 Force two-norm initial, final = 0.435653 2.37492e-06 Force max component initial, final = 0.374644 1.4336e-06 Final line search alpha, max atom move = 1 1.4336e-06 Iterations, force evaluations = 833 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34685 | 0.34685 | 0.34685 | 0.0 | 76.21 Neigh | 0.028227 | 0.028227 | 0.028227 | 0.0 | 6.20 Comm | 0.026091 | 0.026091 | 0.026091 | 0.0 | 5.73 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.16 Other | | 0.05306 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 125 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312727 -235.3423 -235.3423 55.261059 -30.95171 60.769246 135.96564 -235.3423 0 312800 -235.34289 -235.34289 -0.9129669 -0.8695044 -1.265534 -0.60386225 -235.34289 0 312900 -235.3429 -235.3429 0.061249136 0.080846525 0.043231075 0.059669808 -235.3429 0 313000 -235.3429 -235.3429 -0.013064376 0.0050224405 -0.0095170059 -0.034698563 -235.3429 0 313058 -235.3429 -235.3429 -0.0014588231 -0.00078992441 -0.001311019 -0.0022755258 -235.3429 0 Loop time of 0.195354 on 1 procs for 331 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.34230447 -235.342898988 -235.342898988 Force two-norm initial, final = 0.330832 6.89256e-06 Force max component initial, final = 0.291531 4.87815e-06 Final line search alpha, max atom move = 1 4.87815e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12979 | 0.12979 | 0.12979 | 0.0 | 66.44 Neigh | 0.017742 | 0.017742 | 0.017742 | 0.0 | 9.08 Comm | 0.020597 | 0.020597 | 0.020597 | 0.0 | 10.54 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.15 Other | | 0.02688 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313058 -235.3098 -235.3098 55.422093 -23.653839 36.339609 153.58051 -235.3098 0 313100 -235.31067 -235.31067 -1.4589693 -11.641019 -3.6947168 10.958827 -235.31067 0 313200 -235.31071 -235.31071 -0.22994105 -0.37440195 -0.35576809 0.040346901 -235.31071 0 313300 -235.31071 -235.31071 -0.067758606 -0.032678464 -0.14741759 -0.023179762 -235.31071 0 313400 -235.31071 -235.31071 -0.069199139 -0.061533107 -0.058759994 -0.087304316 -235.31071 0 313500 -235.31071 -235.31071 0.0022256855 0.0036482395 0.0035808785 -0.00055206137 -235.31071 0 313600 -235.31071 -235.31071 0.00085330927 0.00083536679 0.00094692198 0.00077763903 -235.31071 0 313700 -235.31071 -235.31071 1.5168772e-06 -4.2367033e-06 -7.7543742e-07 9.5627722e-06 -235.31071 0 313714 -235.31071 -235.31071 9.1747016e-06 1.8465029e-05 9.0659116e-06 -6.8353214e-09 -235.31071 0 Loop time of 0.233877 on 1 procs for 656 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.309804971 -235.310714897 -235.310714897 Force two-norm initial, final = 0.349412 5.55931e-08 Force max component initial, final = 0.32933 3.96095e-08 Final line search alpha, max atom move = 1 3.96095e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17294 | 0.17294 | 0.17294 | 0.0 | 73.94 Neigh | 0.016475 | 0.016475 | 0.016475 | 0.0 | 7.04 Comm | 0.010945 | 0.010945 | 0.010945 | 0.0 | 4.68 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.05 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.26 Other | | 0.03281 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 313714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313714 -235.28189 -235.28189 98.19268 48.699204 29.802935 216.0759 -235.28189 0 313800 -235.28379 -235.28379 -3.6242987 -13.339896 -8.9875065 11.454507 -235.28379 0 313900 -235.28388 -235.28388 4.0164937 6.1501558 5.1952348 0.70409066 -235.28388 0 314000 -235.28401 -235.28401 -4.3473207 -2.4143325 -6.2434724 -4.3841572 -235.28401 0 314100 -235.28403 -235.28403 0.066975091 0.34572403 1.5400214 -1.6848202 -235.28403 0 314200 -235.28403 -235.28403 -0.00090585162 -0.013414016 -0.013651539 0.024348001 -235.28403 0 314300 -235.28403 -235.28403 0.10710677 0.073192091 0.11316215 0.13496607 -235.28403 0 314362 -235.28403 -235.28403 1.755156e-05 -0.00035044271 0.00014214525 0.00026095213 -235.28403 0 Loop time of 0.512365 on 1 procs for 648 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.281893632 -235.284027565 -235.284027565 Force two-norm initial, final = 0.490446 1.78223e-06 Force max component initial, final = 0.463385 7.51516e-07 Final line search alpha, max atom move = 1 7.51516e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2674 | 0.2674 | 0.2674 | 0.0 | 52.19 Neigh | 0.18929 | 0.18929 | 0.18929 | 0.0 | 36.94 Comm | 0.019626 | 0.019626 | 0.019626 | 0.0 | 3.83 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.11 Other | | 0.03534 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 459 Dangerous builds = 407 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314362 -235.27021 -235.27021 121.73912 111.46157 21.114064 232.64172 -235.27021 0 314400 -235.2727 -235.2727 17.718881 26.747072 5.0997542 21.309817 -235.2727 0 314500 -235.27281 -235.27281 -0.10122864 0.56958081 0.78636008 -1.6596268 -235.27281 0 314600 -235.27281 -235.27281 0.079137533 0.74417821 -0.65193876 0.14517315 -235.27281 0 314700 -235.27281 -235.27281 0.075995489 0.10797117 0.054187796 0.0658275 -235.27281 0 314800 -235.27281 -235.27281 0.0044110913 -0.01288401 0.015160914 0.010956371 -235.27281 0 314900 -235.27281 -235.27281 0.0019856006 0.022892209 -0.013274834 -0.0036605737 -235.27281 0 315000 -235.27281 -235.27281 0.00080283593 0.0064020942 -0.0029919855 -0.001001601 -235.27281 0 315022 -235.27281 -235.27281 0.0093055045 0.0094844131 0.0083011148 0.010130985 -235.27281 0 Loop time of 0.244181 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.27020616 -235.272812999 -235.272812999 Force two-norm initial, final = 0.566552 3.66465e-05 Force max component initial, final = 0.499009 2.17282e-05 Final line search alpha, max atom move = 1 2.17282e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17252 | 0.17252 | 0.17252 | 0.0 | 70.65 Neigh | 0.026913 | 0.026913 | 0.026913 | 0.0 | 11.02 Comm | 0.011707 | 0.011707 | 0.011707 | 0.0 | 4.79 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.22 Other | | 0.03241 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315022 -235.27125 -235.27125 30.390462 19.31202 7.2114584 64.647908 -235.27125 0 315100 -235.27142 -235.27142 0.07605894 0.39557508 -0.96942826 0.80203 -235.27142 0 315200 -235.27143 -235.27143 -0.21509637 -0.20611972 -0.1211665 -0.31800288 -235.27143 0 315300 -235.27143 -235.27143 -0.065003393 -0.040102451 -0.05283916 -0.10206857 -235.27143 0 315400 -235.27143 -235.27143 -0.0065129675 -0.0062787745 -0.0060931753 -0.0071669526 -235.27143 0 315500 -235.27143 -235.27143 -0.00016757088 -0.00029030607 -0.00028819114 7.5784576e-05 -235.27143 0 315600 -235.27143 -235.27143 0.00097600085 0.0010840688 0.0010332514 0.00081068232 -235.27143 0 315605 -235.27143 -235.27143 -1.8840127e-05 -5.0187684e-05 -5.1310078e-05 4.4977379e-05 -235.27143 0 Loop time of 0.192706 on 1 procs for 583 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.271254416 -235.271425496 -235.271425496 Force two-norm initial, final = 0.148776 2.21786e-07 Force max component initial, final = 0.138701 1.10102e-07 Final line search alpha, max atom move = 1 1.10102e-07 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14064 | 0.14064 | 0.14064 | 0.0 | 72.98 Neigh | 0.01662 | 0.01662 | 0.01662 | 0.0 | 8.62 Comm | 0.0090082 | 0.0090082 | 0.0090082 | 0.0 | 4.67 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.05 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.24 Other | | 0.02589 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 82 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315605 -235.27122 -235.27122 2.6279802 -0.41964702 1.102257 7.2013305 -235.27122 0 315700 -235.27122 -235.27122 0.13805764 0.10174986 0.27330213 0.039120929 -235.27122 0 315800 -235.27122 -235.27122 0.064367515 0.11362495 0.016694859 0.062782732 -235.27122 0 315900 -235.27122 -235.27122 0.056487087 -0.0029543056 0.077371718 0.095043849 -235.27122 0 316000 -235.27122 -235.27122 0.00030645526 -0.00062694756 0.0016872255 -0.00014091212 -235.27122 0 316100 -235.27122 -235.27122 -9.8324594e-07 -1.2831071e-05 -2.3765962e-05 3.3647295e-05 -235.27122 0 316145 -235.27122 -235.27122 -1.146573e-05 -1.4546574e-05 -1.0441555e-05 -9.4090611e-06 -235.27122 0 Loop time of 0.178751 on 1 procs for 540 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.271216094 -235.271218154 -235.271218154 Force two-norm initial, final = 0.0160043 4.36377e-08 Force max component initial, final = 0.015451 3.12113e-08 Final line search alpha, max atom move = 1 3.12113e-08 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14165 | 0.14165 | 0.14165 | 0.0 | 79.25 Neigh | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.82 Comm | 0.0077274 | 0.0077274 | 0.0077274 | 0.0 | 4.32 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.05 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.26 Other | | 0.02735 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 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 : 316145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316145 -235.27187 -235.27187 -8.3067885 1.4994684 -3.396686 -23.023148 -235.27187 0 316200 -235.27189 -235.27189 0.20922429 -0.73037863 0.1688092 1.1892423 -235.27189 0 316300 -235.27189 -235.27189 -0.036541713 -0.024600715 0.0071678228 -0.092192247 -235.27189 0 316400 -235.27189 -235.27189 -0.070333524 0.0018103042 -0.13508305 -0.077727829 -235.27189 0 316500 -235.27189 -235.27189 -0.015794324 -0.019602816 -0.010992987 -0.016787171 -235.27189 0 316600 -235.27189 -235.27189 0.001104941 0.0011296738 0.0010632583 0.0011218911 -235.27189 0 316700 -235.27189 -235.27189 3.2418677e-06 -7.2854605e-06 2.8622062e-05 -1.1610998e-05 -235.27189 0 316734 -235.27189 -235.27189 4.7893935e-05 9.1916305e-05 4.1603741e-05 1.0161757e-05 -235.27189 0 Loop time of 0.181318 on 1 procs for 589 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 = -235.27186867 -235.271890292 -235.271890292 Force two-norm initial, final = 0.0511548 2.17981e-07 Force max component initial, final = 0.0493982 1.97206e-07 Final line search alpha, max atom move = 1 1.97206e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14302 | 0.14302 | 0.14302 | 0.0 | 78.88 Neigh | 0.0035503 | 0.0035503 | 0.0035503 | 0.0 | 1.96 Comm | 0.0079541 | 0.0079541 | 0.0079541 | 0.0 | 4.39 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.05 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.23 Other | | 0.02628 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316734 -235.27561 -235.27561 -70.154961 -63.295251 -9.8088754 -137.36076 -235.27561 0 316800 -235.27628 -235.27628 -7.6907721 2.6512405 -0.57533498 -25.148222 -235.27628 0 316900 -235.2765 -235.2765 12.107952 8.486989 9.8061011 18.030764 -235.2765 0 317000 -235.27655 -235.27655 -6.1746529 -9.5831948 -8.3678805 -0.57288351 -235.27655 0 317100 -235.27663 -235.27663 -0.30677627 -0.48321916 -0.26473418 -0.17237546 -235.27663 0 317200 -235.27663 -235.27663 -0.047955521 0.082171667 -0.18360058 -0.042437647 -235.27663 0 317300 -235.27663 -235.27663 -0.350791 -0.22780347 -0.43049884 -0.39407069 -235.27663 0 317400 -235.27663 -235.27663 0.046675926 0.045044844 0.034626978 0.060355955 -235.27663 0 317500 -235.27663 -235.27663 0.0060583092 0.0069586718 0.0064762303 0.0047400256 -235.27663 0 317600 -235.27663 -235.27663 1.181144e-06 3.1376128e-05 -0.00040951062 0.00038167792 -235.27663 0 317643 -235.27663 -235.27663 -5.255373e-08 -1.785526e-07 1.364197e-07 -1.1552829e-07 -235.27663 0 Loop time of 0.600622 on 1 procs for 909 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.275605664 -235.276634104 -235.276634104 Force two-norm initial, final = 0.331878 2.99566e-08 Force max component initial, final = 0.294717 6.80651e-09 Final line search alpha, max atom move = 0.5 3.40326e-09 Iterations, force evaluations = 909 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36321 | 0.36321 | 0.36321 | 0.0 | 60.47 Neigh | 0.11208 | 0.11208 | 0.11208 | 0.0 | 18.66 Comm | 0.023726 | 0.023726 | 0.023726 | 0.0 | 3.95 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.13 Other | | 0.1007 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 536 Dangerous builds = 471 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317643 -235.29387 -235.29387 -117.00777 -96.349331 -18.72376 -235.95022 -235.29387 0 317700 -235.29574 -235.29574 -10.306023 -33.311092 -23.341778 25.7348 -235.29574 0 317800 -235.29643 -235.29643 7.6045069 12.037253 10.048165 0.72810307 -235.29643 0 317900 -235.29654 -235.29654 -5.2799361 -3.9900209 -4.544422 -7.3053655 -235.29654 0 318000 -235.29667 -235.29667 -0.00051107524 1.4065484 -1.1458315 -0.26225015 -235.29667 0 318100 -235.29673 -235.29673 2.0641308 2.9189316 2.5825153 0.69094539 -235.29673 0 318200 -235.29673 -235.29673 0.1575523 0.13600804 0.099492715 0.23715614 -235.29673 0 318300 -235.29673 -235.29673 0.1099743 0.14070725 0.12776929 0.061446362 -235.29673 0 318400 -235.29673 -235.29673 0.046763436 0.014793535 0.063611975 0.061884798 -235.29673 0 318500 -235.29673 -235.29673 0.00074293222 -0.0031014254 -0.0082108688 0.013541091 -235.29673 0 318600 -235.29673 -235.29673 -0.00014557097 0.00086502667 -0.0019774561 0.00067571649 -235.29673 0 318700 -235.29673 -235.29673 6.5502769e-06 7.4705685e-05 3.1401355e-06 -5.819499e-05 -235.29673 0 318716 -235.29673 -235.29673 1.1860522e-05 7.9612021e-06 5.4242203e-06 2.2196144e-05 -235.29673 0 Loop time of 1.03076 on 1 procs for 1073 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.293866309 -235.296734466 -235.296734466 Force two-norm initial, final = 0.560079 4.34236e-07 Force max component initial, final = 0.506169 1.13561e-07 Final line search alpha, max atom move = 0.5 5.67806e-08 Iterations, force evaluations = 1073 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53308 | 0.53308 | 0.53308 | 0.0 | 51.72 Neigh | 0.3172 | 0.3172 | 0.3172 | 0.0 | 30.77 Comm | 0.097485 | 0.097485 | 0.097485 | 0.0 | 9.46 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.09 Other | | 0.08191 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 654 Dangerous builds = 568 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318716 -235.32634 -235.32634 -75.428313 -15.985557 -25.733763 -184.56562 -235.32634 0 318800 -235.32752 -235.32752 -8.0694928 1.9939107 -1.9670598 -24.235329 -235.32752 0 318900 -235.32767 -235.32767 4.2553022 2.0866673 2.9409536 7.7382856 -235.32767 0 319000 -235.32777 -235.32777 2.7282136 4.7670787 4.4632499 -1.0456879 -235.32777 0 319100 -235.32779 -235.32779 -0.10766813 -0.21553207 -0.075701036 -0.031771289 -235.32779 0 319200 -235.32779 -235.32779 -0.015202542 -0.0096612335 0.025642135 -0.061588528 -235.32779 0 319300 -235.32779 -235.32779 -0.078544336 -0.12097785 -0.13227632 0.017621165 -235.32779 0 319400 -235.32779 -235.32779 0.0062178398 0.0032980358 0.0027466432 0.01260884 -235.32779 0 319500 -235.32779 -235.32779 -0.00055521966 0.00012866904 -0.00049117586 -0.0013031522 -235.32779 0 319571 -235.32779 -235.32779 5.8027944e-05 0.00029889979 1.4298421e-05 -0.00013911438 -235.32779 0 Loop time of 0.42628 on 1 procs for 855 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.326343423 -235.327787096 -235.327787096 Force two-norm initial, final = 0.410713 1.41002e-06 Force max component initial, final = 0.39584 6.40928e-07 Final line search alpha, max atom move = 1 6.40928e-07 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24423 | 0.24423 | 0.24423 | 0.0 | 57.29 Neigh | 0.11589 | 0.11589 | 0.11589 | 0.0 | 27.19 Comm | 0.021261 | 0.021261 | 0.021261 | 0.0 | 4.99 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.17 Other | | 0.04407 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 469 Dangerous builds = 413 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319571 -235.35802 -235.35802 -48.961547 30.763826 -43.276503 -134.37196 -235.35802 0 319600 -235.35864 -235.35864 -3.5061072 -3.8623803 -3.6445708 -3.0113706 -235.35864 0 319700 -235.35868 -235.35868 0.3756779 1.4826224 -0.89315765 0.53756895 -235.35868 0 319800 -235.35868 -235.35868 -0.050994584 0.018824209 -0.17922385 0.0074158858 -235.35868 0 319900 -235.35868 -235.35868 -0.03535218 -0.072805557 -0.10713239 0.073881405 -235.35868 0 320000 -235.35868 -235.35868 -0.0042412179 -0.0013516009 -0.016648704 0.0052766513 -235.35868 0 320100 -235.35868 -235.35868 0.0045140727 0.0018707974 0.0019223053 0.0097491155 -235.35868 0 320131 -235.35868 -235.35868 -0.00049812089 0.00070478799 0.0021169751 -0.0043161258 -235.35868 0 Loop time of 0.310165 on 1 procs for 560 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.358019955 -235.358681367 -235.358681367 Force two-norm initial, final = 0.31542 1.09279e-05 Force max component initial, final = 0.28815 9.25773e-06 Final line search alpha, max atom move = 1 9.25773e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24249 | 0.24249 | 0.24249 | 0.0 | 78.18 Neigh | 0.018104 | 0.018104 | 0.018104 | 0.0 | 5.84 Comm | 0.021704 | 0.021704 | 0.021704 | 0.0 | 7.00 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.16 Other | | 0.02728 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 86 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 : 320131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320131 -235.38143 -235.38143 -69.629257 9.6195284 -76.625665 -141.88163 -235.38143 0 320200 -235.38201 -235.38201 0.98623238 2.7442767 2.617363 -2.4029425 -235.38201 0 320300 -235.38204 -235.38204 0.0099780293 -0.30133032 -0.079536259 0.41080066 -235.38204 0 320400 -235.38204 -235.38204 0.0061363992 0.055909963 0.0615902 -0.099090965 -235.38204 0 320500 -235.38204 -235.38204 0.001735893 0.024442197 -0.087239317 0.068004799 -235.38204 0 320600 -235.38204 -235.38204 0.0040823432 0.0024742059 0.0074982409 0.0022745827 -235.38204 0 320646 -235.38204 -235.38204 -0.0059532609 -0.0060079415 -0.0069687306 -0.0048831107 -235.38204 0 Loop time of 0.418974 on 1 procs for 515 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381429683 -235.382037934 -235.382037934 Force two-norm initial, final = 0.350257 2.27035e-05 Force max component initial, final = 0.304231 1.49451e-05 Final line search alpha, max atom move = 1 1.49451e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27625 | 0.27625 | 0.27625 | 0.0 | 65.94 Neigh | 0.064925 | 0.064925 | 0.064925 | 0.0 | 15.50 Comm | 0.010029 | 0.010029 | 0.010029 | 0.0 | 2.39 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.11 Other | | 0.06723 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 126 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 : 320646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320646 -235.39516 -235.39516 -112.05647 -38.335374 -110.53122 -187.30281 -235.39516 0 320700 -235.39616 -235.39616 1.7049132 1.9855726 1.7578329 1.371334 -235.39616 0 320800 -235.39623 -235.39623 -2.115897 -1.8091008 -2.8766049 -1.6619852 -235.39623 0 320900 -235.39623 -235.39623 -0.045284107 -0.071767806 0.016093226 -0.080177739 -235.39623 0 321000 -235.39623 -235.39623 0.076095394 0.10397409 0.29624196 -0.17192987 -235.39623 0 321100 -235.39623 -235.39623 0.0042481593 0.0049023483 0.0059053741 0.0019367555 -235.39623 0 321200 -235.39623 -235.39623 3.0924632e-06 6.296096e-05 0.00010427283 -0.00015795641 -235.39623 0 321300 -235.39623 -235.39623 -2.3764548e-07 -2.7347633e-08 -2.5524587e-07 -4.3034293e-07 -235.39623 0 321400 -235.39623 -235.39623 -1.2774668e-07 -6.1185141e-08 -9.7543921e-08 -2.2451098e-07 -235.39623 0 321472 -235.39623 -235.39623 5.772935e-09 5.0728161e-09 6.395577e-09 5.8504121e-09 -235.39623 0 Loop time of 0.6502 on 1 procs for 826 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.395156 -235.396226854 -235.396226854 Force two-norm initial, final = 0.478072 2.38812e-11 Force max component initial, final = 0.401574 1.37127e-11 Final line search alpha, max atom move = 1 1.37127e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46517 | 0.46517 | 0.46517 | 0.0 | 71.54 Neigh | 0.02494 | 0.02494 | 0.02494 | 0.0 | 3.84 Comm | 0.029587 | 0.029587 | 0.029587 | 0.0 | 4.55 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.12 Other | | 0.1296 | | | 19.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 106 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321472 -235.402 -235.402 -142.87088 -73.439955 -119.69651 -235.47618 -235.402 0 321500 -235.40318 -235.40318 -47.680352 -89.528531 -94.632938 41.120414 -235.40318 0 321600 -235.40401 -235.40401 1.8795397 6.61779 2.3523873 -3.3315581 -235.40401 0 321700 -235.40407 -235.40407 1.355512 1.4711863 0.85805481 1.7372948 -235.40407 0 321800 -235.40408 -235.40408 0.74073304 0.19622872 1.2178996 0.80807083 -235.40408 0 321900 -235.40408 -235.40408 -0.033865029 0.010480899 -0.023285984 -0.088790001 -235.40408 0 322000 -235.40408 -235.40408 -0.0066420089 -0.023867018 -0.011536554 0.015477546 -235.40408 0 322100 -235.40408 -235.40408 -0.028757274 -0.030503016 -0.022540904 -0.0332279 -235.40408 0 322200 -235.40408 -235.40408 0.0021649191 0.0016998745 0.0028441051 0.0019507776 -235.40408 0 322300 -235.40408 -235.40408 7.885754e-05 7.6994865e-05 8.4046732e-05 7.5531023e-05 -235.40408 0 322350 -235.40408 -235.40408 7.0421112e-06 6.8527164e-06 7.8078468e-06 6.4657703e-06 -235.40408 0 Loop time of 0.473891 on 1 procs for 878 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.402000904 -235.404079364 -235.404079364 Force two-norm initial, final = 0.594328 2.75822e-08 Force max component initial, final = 0.504746 1.67335e-08 Final line search alpha, max atom move = 1 1.67335e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29671 | 0.29671 | 0.29671 | 0.0 | 62.61 Neigh | 0.081902 | 0.081902 | 0.081902 | 0.0 | 17.28 Comm | 0.029197 | 0.029197 | 0.029197 | 0.0 | 6.16 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.04 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.17 Other | | 0.06511 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 243 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322350 -235.40652 -235.40652 -155.18698 -87.528701 -117.23043 -260.80181 -235.40652 0 322400 -235.40918 -235.40918 7.3837786 5.3917968 4.8154388 11.9441 -235.40918 0 322500 -235.40924 -235.40924 -6.9272801 -8.3498888 -8.7575905 -3.674361 -235.40924 0 322600 -235.40928 -235.40928 -1.670089 0.10568785 0.59214583 -5.7081007 -235.40928 0 322700 -235.40944 -235.40944 7.6907628 8.2521337 8.4259956 6.3941591 -235.40944 0 322800 -235.4095 -235.4095 0.23324431 0.95205809 0.027564528 -0.27988968 -235.4095 0 322900 -235.4095 -235.4095 -0.012835206 0.11252446 0.06229068 -0.21332076 -235.4095 0 323000 -235.4095 -235.4095 -0.014006879 -0.036011478 0.0067076164 -0.012716776 -235.4095 0 323100 -235.4095 -235.4095 0.0016445968 0.00069631334 0.0066550158 -0.0024175388 -235.4095 0 323200 -235.4095 -235.4095 -5.0551677e-06 4.7299533e-06 2.043801e-05 -4.0333467e-05 -235.4095 0 323248 -235.4095 -235.4095 3.6559192e-06 5.6407799e-06 3.9222025e-06 1.4047752e-06 -235.4095 0 Loop time of 0.726534 on 1 procs for 898 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.406515725 -235.409502965 -235.409502965 Force two-norm initial, final = 0.649345 2.76997e-08 Force max component initial, final = 0.558865 1.20809e-08 Final line search alpha, max atom move = 1 1.20809e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3085 | 0.3085 | 0.3085 | 0.0 | 42.46 Neigh | 0.29041 | 0.29041 | 0.29041 | 0.0 | 39.97 Comm | 0.066791 | 0.066791 | 0.066791 | 0.0 | 9.19 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.11 Other | | 0.05991 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 684 Dangerous builds = 622 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323248 -235.40755 -235.40755 -116.54292 -60.775536 -107.58987 -181.26336 -235.40755 0 323300 -235.40817 -235.40817 -6.7887148 -17.41667 -24.116235 21.166761 -235.40817 0 323400 -235.40851 -235.40851 7.9315465 10.151076 11.68212 1.9614432 -235.40851 0 323500 -235.40858 -235.40858 -5.5270483 -5.5143134 -5.5492438 -5.5175876 -235.40858 0 323600 -235.40869 -235.40869 -0.61376409 -0.60798505 -0.44312671 -0.79018052 -235.40869 0 323700 -235.4087 -235.4087 -0.032090096 -0.021254235 -0.0096805916 -0.06533546 -235.4087 0 323800 -235.4087 -235.4087 0.034352398 0.037105344 0.034179961 0.031771889 -235.4087 0 323900 -235.4087 -235.4087 0.0017628645 -0.0063039591 0.003444427 0.0081481255 -235.4087 0 324000 -235.4087 -235.4087 0.004120359 0.013996667 0.0028175828 -0.004453173 -235.4087 0 324100 -235.4087 -235.4087 4.6611389e-05 -2.4606844e-05 -3.9887434e-05 0.00020432845 -235.4087 0 324163 -235.4087 -235.4087 0.00075488474 0.00080090761 0.00054129026 0.00092245634 -235.4087 0 Loop time of 0.750263 on 1 procs for 915 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.407545823 -235.408702303 -235.408702303 Force two-norm initial, final = 0.474858 2.86407e-06 Force max component initial, final = 0.3883 1.97618e-06 Final line search alpha, max atom move = 1 1.97618e-06 Iterations, force evaluations = 915 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38582 | 0.38582 | 0.38582 | 0.0 | 51.42 Neigh | 0.21441 | 0.21441 | 0.21441 | 0.0 | 28.58 Comm | 0.057658 | 0.057658 | 0.057658 | 0.0 | 7.69 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.11 Other | | 0.09136 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 580 Dangerous builds = 527 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324163 -235.39281 -235.39281 -40.710279 -19.683749 -78.441214 -24.005875 -235.39281 0 324200 -235.39285 -235.39285 -2.6974033 -4.9312765 -1.1189975 -2.0419358 -235.39285 0 324300 -235.39286 -235.39286 0.037555869 -0.014581872 0.12365042 0.0035990606 -235.39286 0 324400 -235.39286 -235.39286 -0.16559986 -0.035777044 -0.30633448 -0.15468806 -235.39286 0 324500 -235.39286 -235.39286 -0.12480914 -0.12299674 -0.20403565 -0.047395039 -235.39286 0 324600 -235.39286 -235.39286 0.00069746326 0.00080122053 0.00071759346 0.00057357579 -235.39286 0 324700 -235.39286 -235.39286 5.5296378e-07 1.8891296e-06 -1.2352016e-05 1.2121777e-05 -235.39286 0 324785 -235.39286 -235.39286 2.935294e-08 2.660683e-08 4.0706088e-08 2.0745902e-08 -235.39286 0 Loop time of 0.304042 on 1 procs for 622 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.392809569 -235.392855395 -235.392855395 Force two-norm initial, final = 0.180964 1.30632e-10 Force max component initial, final = 0.167998 8.71993e-11 Final line search alpha, max atom move = 1 8.71993e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24978 | 0.24978 | 0.24978 | 0.0 | 82.15 Neigh | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.40 Comm | 0.0090632 | 0.0090632 | 0.0090632 | 0.0 | 2.98 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.17 Other | | 0.04337 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 324785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324785 -235.36 -235.36 54.374109 22.546216 -17.744139 158.32025 -235.36 0 324800 -235.36137 -235.36137 21.396583 23.095172 26.966513 14.128065 -235.36137 0 324900 -235.36154 -235.36154 -6.5588546 -5.2216258 -3.5321199 -10.922818 -235.36154 0 325000 -235.36165 -235.36165 2.3484084 0.43686687 2.8353323 3.773026 -235.36165 0 325100 -235.36166 -235.36166 1.6042538 1.1192989 2.1075278 1.5859348 -235.36166 0 325200 -235.36166 -235.36166 0.016320954 -0.019616585 0.0069212014 0.061658246 -235.36166 0 325287 -235.36166 -235.36166 -0.0053863469 -0.0034743443 -0.0054726506 -0.0072120458 -235.36166 0 Loop time of 0.485141 on 1 procs for 502 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.359998589 -235.361659014 -235.361659014 Force two-norm initial, final = 0.355716 2.07826e-05 Force max component initial, final = 0.339045 1.54396e-05 Final line search alpha, max atom move = 1 1.54396e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28047 | 0.28047 | 0.28047 | 0.0 | 57.81 Neigh | 0.12706 | 0.12706 | 0.12706 | 0.0 | 26.19 Comm | 0.024539 | 0.024539 | 0.024539 | 0.0 | 5.06 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.08 Other | | 0.0526 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 320 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325287 -235.32146 -235.32146 193.2774 102.98351 96.700092 380.1486 -235.32146 0 325300 -235.32781 -235.32781 -3.071959 12.016848 1.602062 -22.834787 -235.32781 0 325400 -235.32933 -235.32933 -3.1580596 -5.528141 -7.992468 4.0464303 -235.32933 0 325500 -235.32943 -235.32943 13.905922 22.89054 32.145533 -13.318307 -235.32943 0 325600 -235.32966 -235.32966 0.28691399 0.40297576 -0.054442461 0.51220866 -235.32966 0 325700 -235.3297 -235.3297 0.8446809 0.49115588 1.0085007 1.0343861 -235.3297 0 325800 -235.3297 -235.3297 -0.0012288739 -0.059365343 -0.024677141 0.080355862 -235.3297 0 325900 -235.3297 -235.3297 -0.00075069836 -0.0037895915 0.00070967972 0.00082781671 -235.3297 0 326000 -235.3297 -235.3297 0.00038333794 0.00063428186 0.0014071892 -0.00089145727 -235.3297 0 326100 -235.3297 -235.3297 0.00043257312 5.3548452e-05 0.0016934699 -0.00044929903 -235.3297 0 326200 -235.3297 -235.3297 0.00092015835 0.00094487056 0.00095228418 0.00086332032 -235.3297 0 326300 -235.3297 -235.3297 2.8261383e-05 2.4406559e-05 -7.7736556e-06 6.8151246e-05 -235.3297 0 326400 -235.3297 -235.3297 -3.5117607e-06 -1.7561462e-05 5.3814317e-07 6.4880367e-06 -235.3297 0 326452 -235.3297 -235.3297 7.0858695e-07 -1.496785e-06 3.6125788e-07 3.2612879e-06 -235.3297 0 Loop time of 0.973097 on 1 procs for 1165 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321464433 -235.329704987 -235.329704987 Force two-norm initial, final = 0.885365 9.26233e-09 Force max component initial, final = 0.814198 6.98266e-09 Final line search alpha, max atom move = 1 6.98266e-09 Iterations, force evaluations = 1165 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60765 | 0.60765 | 0.60765 | 0.0 | 62.44 Neigh | 0.19585 | 0.19585 | 0.19585 | 0.0 | 20.13 Comm | 0.049722 | 0.049722 | 0.049722 | 0.0 | 5.11 Output | 0.0046694 | 0.0046694 | 0.0046694 | 0.0 | 0.48 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.10 Other | | 0.1142 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 470 Dangerous builds = 406 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326452 -235.30159 -235.30159 251.48919 131.07614 177.08709 446.30435 -235.30159 0 326500 -235.30987 -235.30987 -28.175013 -10.220788 -40.206283 -34.097969 -235.30987 0 326600 -235.31028 -235.31028 0.19627686 3.409825 0.99294518 -3.8139397 -235.31028 0 326700 -235.31034 -235.31034 -0.21690774 -0.13963232 -0.24505486 -0.26603603 -235.31034 0 326800 -235.31034 -235.31034 -0.02729465 -0.47812207 0.1675712 0.22866692 -235.31034 0 326900 -235.31034 -235.31034 -0.033426308 -0.04024469 -0.0342376 -0.025796636 -235.31034 0 327000 -235.31034 -235.31034 -0.041078276 -0.04290019 0.02921233 -0.10954697 -235.31034 0 327100 -235.31034 -235.31034 -0.027349139 0.034418886 -0.030693418 -0.085772885 -235.31034 0 327200 -235.31034 -235.31034 0.034590437 0.019434955 0.065005319 0.019331036 -235.31034 0 327300 -235.31034 -235.31034 0.0016611569 0.0052740064 -0.0047475941 0.0044570582 -235.31034 0 327400 -235.31034 -235.31034 0.0010900827 0.0049747148 -0.0017430188 3.8551916e-05 -235.31034 0 327500 -235.31034 -235.31034 0.00043532856 -0.00022672812 0.00061891122 0.00091380259 -235.31034 0 327547 -235.31034 -235.31034 -0.0081971569 -0.0041310544 -0.0095810455 -0.010879371 -235.31034 0 Loop time of 0.843411 on 1 procs for 1095 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301592627 -235.310340847 -235.310340847 Force two-norm initial, final = 1.08134 3.23592e-05 Force max component initial, final = 0.956438 2.33092e-05 Final line search alpha, max atom move = 1 2.33092e-05 Iterations, force evaluations = 1095 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58301 | 0.58301 | 0.58301 | 0.0 | 69.12 Neigh | 0.090677 | 0.090677 | 0.090677 | 0.0 | 10.75 Comm | 0.032079 | 0.032079 | 0.032079 | 0.0 | 3.80 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.11 Other | | 0.1365 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 207 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327547 -235.29025 -235.29025 191.43294 105.52606 148.1715 320.60127 -235.29025 0 327600 -235.29257 -235.29257 19.996346 11.252097 9.16866 39.568281 -235.29257 0 327700 -235.2928 -235.2928 -5.1221299 -3.612141 -0.85680364 -10.897445 -235.2928 0 327800 -235.29281 -235.29281 -0.064102396 -0.23143053 -0.26992435 0.30904769 -235.29281 0 327900 -235.29281 -235.29281 -0.72087546 -0.73645685 -0.93944021 -0.48672932 -235.29281 0 328000 -235.29281 -235.29281 -0.011708943 -0.075862014 0.067917064 -0.027181878 -235.29281 0 328100 -235.29281 -235.29281 -0.025963289 -0.027046431 -0.03927639 -0.011567045 -235.29281 0 328200 -235.29281 -235.29281 -0.0051571325 -0.0041640409 -0.0011403148 -0.010167042 -235.29281 0 328269 -235.29281 -235.29281 -1.7993348e-05 -0.00019107739 -0.00024317442 0.00038027176 -235.29281 0 Loop time of 0.672221 on 1 procs for 722 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.290251418 -235.292812983 -235.292812983 Force two-norm initial, final = 0.797164 1.67339e-06 Force max component initial, final = 0.687471 8.15323e-07 Final line search alpha, max atom move = 0.5 4.07661e-07 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41669 | 0.41669 | 0.41669 | 0.0 | 61.99 Neigh | 0.079384 | 0.079384 | 0.079384 | 0.0 | 11.81 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 2.39 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.11 Other | | 0.1591 | | | 23.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 156 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 : 328269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328269 -235.26622 -235.26622 179.22396 95.716173 142.69445 299.26125 -235.26622 0 328300 -235.26794 -235.26794 5.1128355 19.575767 3.1207307 -7.3579916 -235.26794 0 328400 -235.2681 -235.2681 0.58101235 -1.9630776 0.32737302 3.3787416 -235.2681 0 328500 -235.26811 -235.26811 -0.033840289 -0.053633954 0.22411133 -0.27199824 -235.26811 0 328600 -235.26811 -235.26811 0.045576817 0.017108829 0.0087115189 0.1109101 -235.26811 0 328700 -235.26811 -235.26811 -0.048078444 -0.057347045 -0.011020229 -0.075868059 -235.26811 0 328727 -235.26811 -235.26811 -6.4791879e-05 0.00014759126 -0.00028707759 -5.4889309e-05 -235.26811 0 Loop time of 0.403529 on 1 procs for 458 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.266216602 -235.268109586 -235.268109586 Force two-norm initial, final = 0.745477 9.42215e-07 Force max component initial, final = 0.641924 6.15866e-07 Final line search alpha, max atom move = 1 6.15866e-07 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26192 | 0.26192 | 0.26192 | 0.0 | 64.91 Neigh | 0.049977 | 0.049977 | 0.049977 | 0.0 | 12.39 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 5.42 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.12 Other | | 0.06919 | | | 17.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 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 : 328727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328727 -235.23519 -235.23519 192.1926 96.784789 147.33427 332.45874 -235.23519 0 328800 -235.23751 -235.23751 -53.657129 -67.857647 -66.752346 -26.361395 -235.23751 0 328900 -235.23765 -235.23765 -0.20850842 0.52427219 0.66944063 -1.8192381 -235.23765 0 329000 -235.23767 -235.23767 -0.022022137 0.077123321 -0.14477703 0.0015872978 -235.23767 0 329100 -235.23767 -235.23767 -0.055235651 -0.037998786 -0.062952058 -0.064756108 -235.23767 0 329200 -235.23767 -235.23767 -0.0087423423 -0.0028790894 -0.0019353001 -0.021412637 -235.23767 0 329300 -235.23767 -235.23767 -0.047138206 -0.0481518 -0.068484751 -0.024778069 -235.23767 0 329400 -235.23767 -235.23767 -0.014363853 -0.040543506 -0.031795308 0.029247256 -235.23767 0 329500 -235.23767 -235.23767 -0.0034522418 -0.0074549468 0.0029244364 -0.0058262151 -235.23767 0 329600 -235.23767 -235.23767 -9.3718133e-05 0.000563898 -0.00020135269 -0.00064369971 -235.23767 0 329700 -235.23767 -235.23767 -0.00039557194 -0.00041441881 -0.00043251883 -0.00033977816 -235.23767 0 329792 -235.23767 -235.23767 -1.7794765e-05 -1.7278826e-05 -1.793401e-05 -1.8171459e-05 -235.23767 0 Loop time of 0.496871 on 1 procs for 1065 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.235188503 -235.237665498 -235.237665498 Force two-norm initial, final = 0.814009 1.55716e-07 Force max component initial, final = 0.713344 3.89844e-08 Final line search alpha, max atom move = 0.5 1.94922e-08 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34546 | 0.34546 | 0.34546 | 0.0 | 69.53 Neigh | 0.062206 | 0.062206 | 0.062206 | 0.0 | 12.52 Comm | 0.022511 | 0.022511 | 0.022511 | 0.0 | 4.53 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.04 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.22 Other | | 0.06539 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 189 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 : 329792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329792 -235.20504 -235.20504 238.52612 137.83439 169.31126 408.43272 -235.20504 0 329800 -235.20833 -235.20833 -14.870051 -6.2327816 -24.316432 -14.060938 -235.20833 0 329900 -235.20903 -235.20903 -4.8129857 -6.6790539 -6.3578308 -1.4020725 -235.20903 0 330000 -235.20918 -235.20918 -4.8354357 0.22954279 -0.54138199 -14.194468 -235.20918 0 330100 -235.20922 -235.20922 -0.75477945 -1.059703 -0.61485598 -0.5897794 -235.20922 0 330200 -235.20922 -235.20922 -0.077045915 0.1612487 -0.020584584 -0.37180186 -235.20922 0 330300 -235.20922 -235.20922 -0.0089788064 -0.016425616 -0.014228848 0.0037180451 -235.20922 0 330400 -235.20922 -235.20922 -0.0093854582 -0.0074385515 -0.014028454 -0.0066893696 -235.20922 0 330453 -235.20922 -235.20922 -0.00062158769 0.0048815236 -0.002572175 -0.0041741116 -235.20922 0 Loop time of 0.633312 on 1 procs for 661 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205042833 -235.209217185 -235.209217185 Force two-norm initial, final = 1.00299 1.52627e-05 Force max component initial, final = 0.876637 1.04833e-05 Final line search alpha, max atom move = 1 1.04833e-05 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35916 | 0.35916 | 0.35916 | 0.0 | 56.71 Neigh | 0.13344 | 0.13344 | 0.13344 | 0.0 | 21.07 Comm | 0.036645 | 0.036645 | 0.036645 | 0.0 | 5.79 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.12 Other | | 0.1032 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 328 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330453 -235.18744 -235.18744 296.32363 212.41342 192.24896 484.30852 -235.18744 0 330500 -235.19331 -235.19331 -12.963284 -10.691338 -11.026334 -17.17218 -235.19331 0 330600 -235.1938 -235.1938 -56.630429 -60.770811 -59.85114 -49.269336 -235.1938 0 330700 -235.194 -235.194 -0.067881482 -0.088947998 -0.9121527 0.79745625 -235.194 0 330800 -235.194 -235.194 0.082127057 0.047198684 0.11051721 0.088665273 -235.194 0 330900 -235.194 -235.194 0.13015567 0.024691361 0.32973666 0.036038998 -235.194 0 331000 -235.194 -235.194 0.11294673 0.078555054 0.1007562 0.15952893 -235.194 0 331100 -235.194 -235.194 0.0089537057 -0.039768521 0.061513693 0.0051159448 -235.194 0 331200 -235.194 -235.194 0.07345257 0.070511116 0.080906911 0.068939683 -235.194 0 331300 -235.194 -235.194 0.010059012 0.043419761 -0.0036934956 -0.0095492288 -235.194 0 331400 -235.194 -235.194 0.002143614 0.001767492 0.0028214444 0.0018419057 -235.194 0 331500 -235.194 -235.194 0.00395432 -0.019026178 0.013442482 0.017446656 -235.194 0 331600 -235.194 -235.194 0.0013789599 0.0013683319 0.0014529272 0.0013156207 -235.194 0 331700 -235.194 -235.194 -0.00015223154 -0.00014424776 -0.00016131631 -0.00015113054 -235.194 0 331704 -235.194 -235.194 -2.7308978e-06 2.5955367e-05 -5.6043717e-05 2.1895657e-05 -235.194 0 Loop time of 0.98624 on 1 procs for 1251 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.187440612 -235.194000066 -235.194000066 Force two-norm initial, final = 1.21945 2.46932e-07 Force max component initial, final = 1.03991 1.20429e-07 Final line search alpha, max atom move = 1 1.20429e-07 Iterations, force evaluations = 1251 2501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62579 | 0.62579 | 0.62579 | 0.0 | 63.45 Neigh | 0.17664 | 0.17664 | 0.17664 | 0.0 | 17.91 Comm | 0.041616 | 0.041616 | 0.041616 | 0.0 | 4.22 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.12 Other | | 0.1408 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 312 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331704 -235.19023 -235.19023 269.04419 213.79573 185.25859 408.07824 -235.19023 0 331800 -235.19358 -235.19358 -5.9212917 -10.509191 -1.9674028 -5.2872814 -235.19358 0 331900 -235.19363 -235.19363 -5.0563559 -4.2174015 -6.1998767 -4.7517897 -235.19363 0 332000 -235.19363 -235.19363 0.30833079 0.21737619 0.39380366 0.31381252 -235.19363 0 332100 -235.19363 -235.19363 0.0080604684 0.0084538012 0.0075304831 0.008197121 -235.19363 0 332174 -235.19363 -235.19363 0.018233165 0.014966387 0.01690758 0.022825527 -235.19363 0 Loop time of 0.180631 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 = -235.190232263 -235.193629592 -235.193629592 Force two-norm initial, final = 1.07423 8.62135e-05 Force max component initial, final = 0.87665 4.90332e-05 Final line search alpha, max atom move = 1 4.90332e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11534 | 0.11534 | 0.11534 | 0.0 | 63.85 Neigh | 0.033926 | 0.033926 | 0.033926 | 0.0 | 18.78 Comm | 0.0092266 | 0.0092266 | 0.0092266 | 0.0 | 5.11 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.04 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.22 Other | | 0.02167 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 155 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332174 -235.19437 -235.19437 191.69226 153.21455 153.29209 268.57016 -235.19437 0 332200 -235.19489 -235.19489 -21.188418 -17.88377 -17.893591 -27.787893 -235.19489 0 332300 -235.19539 -235.19539 -4.6577585 -3.5624206 -3.5859025 -6.8249523 -235.19539 0 332400 -235.19549 -235.19549 -2.0059802 -3.8522338 -0.62131332 -1.5443936 -235.19549 0 332500 -235.19551 -235.19551 -4.3870178 -4.7055047 -6.5029051 -1.9526436 -235.19551 0 332600 -235.19551 -235.19551 -0.051520036 -0.055648723 -0.03799518 -0.060916203 -235.19551 0 332700 -235.19551 -235.19551 0.0024539122 0.0028695209 0.0017452384 0.0027469774 -235.19551 0 332800 -235.19551 -235.19551 -0.00048026294 -0.0004776668 -0.00056141174 -0.00040171027 -235.19551 0 332882 -235.19551 -235.19551 3.1231306e-08 1.039257e-07 1.2403372e-07 -1.3426551e-07 -235.19551 0 Loop time of 0.310178 on 1 procs for 708 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194369194 -235.195514535 -235.195514535 Force two-norm initial, final = 0.744895 3.44661e-08 Force max component initial, final = 0.577162 7.22628e-09 Final line search alpha, max atom move = 0.5 3.61314e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17739 | 0.17739 | 0.17739 | 0.0 | 57.19 Neigh | 0.08155 | 0.08155 | 0.08155 | 0.0 | 26.29 Comm | 0.016854 | 0.016854 | 0.016854 | 0.0 | 5.43 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.18 Other | | 0.0337 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 387 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332882 -235.19627 -235.19627 143.34142 114.7341 114.85135 200.43882 -235.19627 0 332900 -235.19651 -235.19651 -9.6137619 -25.626648 -25.001747 21.787109 -235.19651 0 333000 -235.19674 -235.19674 6.0741671 7.8610394 7.7671904 2.5942714 -235.19674 0 333100 -235.1968 -235.1968 -5.7158225 -5.3645558 -5.3631411 -6.4197707 -235.1968 0 333200 -235.19687 -235.19687 -6.9216506 -11.235469 -5.150789 -4.378694 -235.19687 0 333300 -235.19688 -235.19688 0.2179519 0.29933443 -0.070390636 0.42491191 -235.19688 0 333400 -235.19688 -235.19688 0.051975191 0.078265785 0.055617554 0.022042234 -235.19688 0 333500 -235.19688 -235.19688 -0.00037152257 -0.027502647 0.018864666 0.0075234137 -235.19688 0 333600 -235.19688 -235.19688 -0.13824256 -0.19984786 -0.12463546 -0.09024435 -235.19688 0 333700 -235.19688 -235.19688 -0.015917266 -0.016957004 -0.019706521 -0.011088271 -235.19688 0 333800 -235.19688 -235.19688 -0.0012659133 -0.0019140792 -0.0026456347 0.00076197392 -235.19688 0 333900 -235.19688 -235.19688 -0.00085294326 -0.0010409283 -0.0033432391 0.0018253376 -235.19688 0 333972 -235.19688 -235.19688 3.1915972e-06 -0.00011685955 0.00014738513 -2.0950783e-05 -235.19688 0 Loop time of 0.978434 on 1 procs for 1090 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.196266431 -235.19687895 -235.19687895 Force two-norm initial, final = 0.556831 5.78847e-07 Force max component initial, final = 0.430858 3.16866e-07 Final line search alpha, max atom move = 0.5 1.58433e-07 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60268 | 0.60268 | 0.60268 | 0.0 | 61.60 Neigh | 0.22451 | 0.22451 | 0.22451 | 0.0 | 22.95 Comm | 0.046696 | 0.046696 | 0.046696 | 0.0 | 4.77 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.12 Other | | 0.1032 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8412 ave 8412 max 8412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8412 Ave neighs/atom = 72.5172 Neighbor list builds = 544 Dangerous builds = 517 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333972 -235.19733 -235.19733 85.924773 67.554623 68.967608 121.25209 -235.19733 0 334000 -235.19743 -235.19743 12.346926 15.411016 15.218686 6.411075 -235.19743 0 334100 -235.1975 -235.1975 -4.2604551 -3.8568262 -3.8648697 -5.0596694 -235.1975 0 334200 -235.19754 -235.19754 1.0796912 2.8066357 1.4175387 -0.98510069 -235.19754 0 334300 -235.19755 -235.19755 0.041759867 0.013540706 0.036556781 0.075182114 -235.19755 0 334400 -235.19755 -235.19755 0.030746947 0.020474853 0.050166879 0.02159911 -235.19755 0 334500 -235.19755 -235.19755 0.030115138 0.073414622 0.02444349 -0.0075126966 -235.19755 0 334600 -235.19755 -235.19755 0.015132041 0.024133767 0.016385448 0.0048769084 -235.19755 0 334700 -235.19755 -235.19755 0.012746304 0.039146013 -0.0015634241 0.00065632209 -235.19755 0 334800 -235.19755 -235.19755 -0.035036034 -0.039260257 -0.029901388 -0.035946455 -235.19755 0 334900 -235.19755 -235.19755 0.001420135 -0.002119072 0.0063821951 -2.7180948e-06 -235.19755 0 335000 -235.19755 -235.19755 0.0036209492 0.0062958898 -0.00086874576 0.0054357035 -235.19755 0 335041 -235.19755 -235.19755 2.5745704e-05 3.8834101e-05 -4.9147403e-05 8.7550415e-05 -235.19755 0 Loop time of 0.542352 on 1 procs for 1069 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19733195 -235.197546771 -235.197546771 Force two-norm initial, final = 0.334641 1.35064e-06 Force max component initial, final = 0.26069 4.20764e-07 Final line search alpha, max atom move = 1 4.20764e-07 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35623 | 0.35623 | 0.35623 | 0.0 | 65.68 Neigh | 0.084968 | 0.084968 | 0.084968 | 0.0 | 15.67 Comm | 0.026695 | 0.026695 | 0.026695 | 0.0 | 4.92 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.04 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.21 Other | | 0.07312 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 332 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335041 -235.1977 -235.1977 35.370526 27.73246 27.972352 50.406766 -235.1977 0 335100 -235.19773 -235.19773 -0.49946194 -0.61052757 -0.55807768 -0.32978056 -235.19773 0 335200 -235.19773 -235.19773 0.27786471 0.47056352 0.42338454 -0.060353944 -235.19773 0 335300 -235.19773 -235.19773 0.16446227 0.0085045474 0.14816784 0.33671444 -235.19773 0 335400 -235.19773 -235.19773 0.0091627523 -0.0023399411 0.0040367672 0.025791431 -235.19773 0 335500 -235.19773 -235.19773 0.021925474 0.01716318 0.02571804 0.022895202 -235.19773 0 335600 -235.19773 -235.19773 0.012804109 0.0077919917 0.016609839 0.014010495 -235.19773 0 335687 -235.19773 -235.19773 -0.0013582177 -0.0058344242 0.0053990385 -0.0036392674 -235.19773 0 Loop time of 0.308711 on 1 procs for 646 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197695032 -235.197733402 -235.197733402 Force two-norm initial, final = 0.138194 1.95282e-05 Force max component initial, final = 0.108385 1.25458e-05 Final line search alpha, max atom move = 1 1.25458e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24034 | 0.24034 | 0.24034 | 0.0 | 77.85 Neigh | 0.014141 | 0.014141 | 0.014141 | 0.0 | 4.58 Comm | 0.012322 | 0.012322 | 0.012322 | 0.0 | 3.99 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.21 Other | | 0.04113 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 62 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 : 335687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335687 -235.19765 -235.19765 -14.810811 -11.688431 -11.726469 -21.017533 -235.19765 0 335700 -235.19765 -235.19765 -0.35779918 -0.21500396 -0.21865023 -0.63974334 -235.19765 0 335800 -235.19766 -235.19766 -0.022772805 0.026159464 0.0010135871 -0.095491465 -235.19766 0 335900 -235.19766 -235.19766 -0.0053910933 -0.016437716 -0.031841842 0.032106278 -235.19766 0 336000 -235.19766 -235.19766 -0.025607325 -0.02075031 -0.023535467 -0.032536197 -235.19766 0 336100 -235.19766 -235.19766 -0.00059195654 -0.0094187768 -0.0010466877 0.0086895949 -235.19766 0 336200 -235.19766 -235.19766 -1.8002918e-06 -1.1245298e-06 -1.643613e-06 -2.6327325e-06 -235.19766 0 336300 -235.19766 -235.19766 -6.6436543e-09 3.2511332e-08 -3.0287873e-08 -2.2154422e-08 -235.19766 0 336330 -235.19766 -235.19766 -6.8627551e-09 5.8442465e-08 3.5846835e-11 -7.9066577e-08 -235.19766 0 Loop time of 0.421718 on 1 procs for 643 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197649015 -235.197655658 -235.197655658 Force two-norm initial, final = 0.0577971 2.11887e-10 Force max component initial, final = 0.0451941 1.70017e-10 Final line search alpha, max atom move = 1 1.70017e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3338 | 0.3338 | 0.3338 | 0.0 | 79.15 Neigh | 0.016142 | 0.016142 | 0.016142 | 0.0 | 3.83 Comm | 0.011388 | 0.011388 | 0.011388 | 0.0 | 2.70 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.16 Other | | 0.05959 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336330 -235.19713 -235.19713 -63.933691 -50.480982 -51.275078 -90.045012 -235.19713 0 336400 -235.19721 -235.19721 -2.1505495 -5.3713706 -5.2115812 4.1313034 -235.19721 0 336500 -235.19725 -235.19725 -0.60891161 -0.048559887 -0.14803334 -1.6301416 -235.19725 0 336600 -235.19725 -235.19725 -0.10729138 -0.14452816 -0.088634885 -0.088711102 -235.19725 0 336700 -235.19725 -235.19725 0.017806649 -0.054582943 0.028194662 0.079808228 -235.19725 0 336800 -235.19725 -235.19725 -0.024303968 0.0032372971 -0.028346833 -0.047802368 -235.19725 0 336900 -235.19725 -235.19725 -0.0069068693 -0.0070664987 -0.004885681 -0.0087684282 -235.19725 0 336964 -235.19725 -235.19725 0.0023786925 0.0073452665 0.0051831776 -0.0053923666 -235.19725 0 Loop time of 0.316052 on 1 procs for 634 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 = -235.197129089 -235.197247696 -235.197247696 Force two-norm initial, final = 0.248885 2.39893e-05 Force max component initial, final = 0.193621 1.5793e-05 Final line search alpha, max atom move = 1 1.5793e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19681 | 0.19681 | 0.19681 | 0.0 | 62.27 Neigh | 0.062342 | 0.062342 | 0.062342 | 0.0 | 19.73 Comm | 0.016529 | 0.016529 | 0.016529 | 0.0 | 5.23 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.20 Other | | 0.03964 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 244 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336964 -235.19574 -235.19574 -121.58328 -98.789468 -98.557892 -167.40247 -235.19574 0 337000 -235.19594 -235.19594 -14.09707 -12.30128 -12.334785 -17.655145 -235.19594 0 337100 -235.19606 -235.19606 -2.46074 -7.0681835 -6.8817186 6.567682 -235.19606 0 337200 -235.19612 -235.19612 2.7157954 3.0166063 2.9952223 2.1355577 -235.19612 0 337300 -235.19615 -235.19615 -0.47190452 -0.60912186 -0.61644372 -0.19014797 -235.19615 0 337400 -235.19615 -235.19615 -0.00098512364 -0.022172401 -0.00056414007 0.01978117 -235.19615 0 337500 -235.19615 -235.19615 -0.0010354566 0.0023302212 0.0036011763 -0.0090377675 -235.19615 0 337600 -235.19615 -235.19615 3.8060096e-06 4.5633999e-05 6.350971e-05 -9.772568e-05 -235.19615 0 337686 -235.19615 -235.19615 -3.8521679e-08 -1.8927328e-07 -1.1408729e-07 1.8779553e-07 -235.19615 0 Loop time of 0.52161 on 1 procs for 722 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195739379 -235.196153417 -235.196153417 Force two-norm initial, final = 0.470401 9.1519e-10 Force max component initial, final = 0.359932 4.06897e-10 Final line search alpha, max atom move = 0.5 2.03449e-10 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30882 | 0.30882 | 0.30882 | 0.0 | 59.20 Neigh | 0.11822 | 0.11822 | 0.11822 | 0.0 | 22.67 Comm | 0.023479 | 0.023479 | 0.023479 | 0.0 | 4.50 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.13 Other | | 0.07029 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 496 Dangerous builds = 474 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337686 -235.19356 -235.19356 -176.80996 -146.11278 -143.23455 -241.08256 -235.19356 0 337700 -235.19388 -235.19388 8.2843784 11.820801 11.653781 1.3785534 -235.19388 0 337800 -235.19431 -235.19431 -6.2533899 -5.7314537 -5.7273324 -7.3013837 -235.19431 0 337900 -235.19435 -235.19435 -1.4940634 -3.8773824 -3.8066326 3.2018248 -235.19435 0 338000 -235.19445 -235.19445 -2.7401928 -2.7561704 -8.2303124 2.7659043 -235.19445 0 338100 -235.19446 -235.19446 0.063472378 0.027942374 0.056179523 0.10629524 -235.19446 0 338200 -235.19446 -235.19446 0.1541863 0.11738026 0.12189206 0.22328658 -235.19446 0 338300 -235.19446 -235.19446 0.018013761 0.015388193 0.0077193354 0.030933755 -235.19446 0 338400 -235.19446 -235.19446 -0.0014259916 0.023738963 -0.036970387 0.0089534495 -235.19446 0 338500 -235.19446 -235.19446 -0.028076296 -0.027720301 -0.0244009 -0.032107688 -235.19446 0 338597 -235.19446 -235.19446 0.0043061735 0.0049238603 0.0030045868 0.0049900735 -235.19446 0 Loop time of 0.45518 on 1 procs for 911 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 = -235.193562337 -235.194455123 -235.194455123 Force two-norm initial, final = 0.682351 1.64594e-05 Force max component initial, final = 0.51827 1.07268e-05 Final line search alpha, max atom move = 1 1.07268e-05 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25665 | 0.25665 | 0.25665 | 0.0 | 56.38 Neigh | 0.12013 | 0.12013 | 0.12013 | 0.0 | 26.39 Comm | 0.024538 | 0.024538 | 0.024538 | 0.0 | 5.39 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.18 Other | | 0.05291 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 492 Dangerous builds = 471 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338597 -235.19131 -235.19131 -208.18355 -166.196 -170.10097 -288.25367 -235.19131 0 338600 -235.1915 -235.1915 -45.916282 -50.250788 -50.099815 -37.398243 -235.1915 0 338700 -235.19228 -235.19228 -8.0654683 0.13012804 -0.42392851 -23.902604 -235.19228 0 338800 -235.1925 -235.1925 10.288688 6.1864888 6.5029546 18.176622 -235.1925 0 338900 -235.19259 -235.19259 -7.9553726 -10.179858 -9.9964603 -3.6898 -235.19259 0 339000 -235.19277 -235.19277 0.25456951 0.73827607 0.94051582 -0.91508334 -235.19277 0 339100 -235.19281 -235.19281 0.02090577 0.11488706 0.16503345 -0.2172032 -235.19281 0 339200 -235.19281 -235.19281 0.039415225 0.081370304 0.13644047 -0.0995651 -235.19281 0 339300 -235.19281 -235.19281 -0.0029063248 -0.0035481631 0.00332561 -0.0084964212 -235.19281 0 339400 -235.19281 -235.19281 0.011496842 0.014551032 0.013720545 0.0062189471 -235.19281 0 339500 -235.19281 -235.19281 0.00034592629 0.00061903629 0.0002910796 0.00012766298 -235.19281 0 339600 -235.19281 -235.19281 0.00083499527 0.0013591429 0.0011055665 4.0276319e-05 -235.19281 0 339656 -235.19281 -235.19281 1.4341371e-07 4.2360164e-07 -1.2620949e-07 1.3284898e-07 -235.19281 0 Loop time of 0.579548 on 1 procs for 1059 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.191310477 -235.192810448 -235.192810448 Force two-norm initial, final = 0.806276 3.27879e-08 Force max component initial, final = 0.619533 5.51864e-09 Final line search alpha, max atom move = 0.5 2.75932e-09 Iterations, force evaluations = 1059 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3118 | 0.3118 | 0.3118 | 0.0 | 53.80 Neigh | 0.17328 | 0.17328 | 0.17328 | 0.0 | 29.90 Comm | 0.032283 | 0.032283 | 0.032283 | 0.0 | 5.57 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.17 Other | | 0.061 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 806 Dangerous builds = 775 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339656 -235.19544 -235.19544 -275.38768 -216.18505 -187.83456 -422.14343 -235.19544 0 339700 -235.19764 -235.19764 41.113068 57.595283 54.964022 10.779898 -235.19764 0 339800 -235.1993 -235.1993 -30.40004 -27.528081 -27.984389 -35.687649 -235.1993 0 339900 -235.19987 -235.19987 -7.3799305 -18.198315 -16.22503 12.283554 -235.19987 0 340000 -235.20011 -235.20011 10.267843 13.850924 13.226928 3.7256775 -235.20011 0 340100 -235.20065 -235.20065 -9.4551202 -3.7752235 -4.7426764 -19.847461 -235.20065 0 340200 -235.20073 -235.20073 0.1721139 0.3157989 1.1504857 -0.94994289 -235.20073 0 340300 -235.20073 -235.20073 -0.24952031 -0.070115457 -0.30239756 -0.37604791 -235.20073 0 340400 -235.20073 -235.20073 -0.020437773 -0.045271358 -0.05212786 0.036085899 -235.20073 0 340500 -235.20073 -235.20073 0.022817858 0.049581639 0.03850157 -0.019629635 -235.20073 0 340600 -235.20073 -235.20073 0.019373042 0.019746705 0.020224783 0.018147637 -235.20073 0 340700 -235.20073 -235.20073 0.019450361 0.018905203 0.01933903 0.02010685 -235.20073 0 340767 -235.20073 -235.20073 -4.9225893e-05 -0.00010222185 2.038234e-05 -6.5838175e-05 -235.20073 0 Loop time of 1.01035 on 1 procs for 1111 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.19543918 -235.20073431 -235.20073431 Force two-norm initial, final = 1.10371 1.66167e-06 Force max component initial, final = 0.907024 4.64099e-07 Final line search alpha, max atom move = 0.5 2.32049e-07 Iterations, force evaluations = 1111 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56008 | 0.56008 | 0.56008 | 0.0 | 55.43 Neigh | 0.30691 | 0.30691 | 0.30691 | 0.0 | 30.38 Comm | 0.034339 | 0.034339 | 0.034339 | 0.0 | 3.40 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.11 Other | | 0.1077 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 770 Dangerous builds = 679 Displacing atoms ... WARNING: Using '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) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340767 -235.21976 -235.21976 -265.51155 -180.08756 -182.99786 -433.44925 -235.21976 0 340800 -235.22164 -235.22164 -62.210598 -76.863108 -74.752752 -35.015933 -235.22164 0 340900 -235.22362 -235.22362 -14.130513 0.71726772 -1.3037534 -41.805054 -235.22362 0 341000 -235.2242 -235.2242 13.517345 7.1679873 8.0204141 25.363634 -235.2242 0 341100 -235.22443 -235.22443 -11.994291 -15.32863 -14.858267 -5.7959744 -235.22443 0 341200 -235.22495 -235.22495 5.5203216 6.52942 6.8373713 3.1941735 -235.22495 0 341300 -235.22503 -235.22503 0.20127609 0.24315706 0.39344547 -0.032774247 -235.22503 0 341400 -235.22503 -235.22503 0.040364857 -0.13585985 0.040592358 0.21636206 -235.22503 0 341500 -235.22503 -235.22503 -0.012979924 0.077399692 -0.10734547 -0.0089939945 -235.22503 0 341600 -235.22503 -235.22503 -0.012954983 -0.050451817 0.015612095 -0.0040252253 -235.22503 0 341700 -235.22503 -235.22503 0.011569555 0.052754105 -0.036141866 0.018096426 -235.22503 0 341800 -235.22503 -235.22503 0.0078473713 -0.03760321 0.051157856 0.009987468 -235.22503 0 341900 -235.22503 -235.22503 -0.0008066253 0.00078050032 -0.0014500494 -0.0017503269 -235.22503 0 341936 -235.22503 -235.22503 -0.010477756 -0.0099116268 -0.012482258 -0.0090393847 -235.22503 0 Loop time of 0.562688 on 1 procs for 1169 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 = -235.219760207 -235.225030115 -235.225030115 Force two-norm initial, final = 1.09073 4.1596e-05 Force max component initial, final = 0.930886 2.6792e-05 Final line search alpha, max atom move = 1 2.6792e-05 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31541 | 0.31541 | 0.31541 | 0.0 | 56.05 Neigh | 0.15289 | 0.15289 | 0.15289 | 0.0 | 27.17 Comm | 0.031273 | 0.031273 | 0.031273 | 0.0 | 5.56 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.19 Other | | 0.06187 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 706 Dangerous builds = 624 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341936 -235.25299 -235.25299 -210.47393 -119.4992 -159.43003 -352.49256 -235.25299 0 342000 -235.25468 -235.25468 -13.535744 -32.535791 -32.361927 24.290487 -235.25468 0 342100 -235.25531 -235.25531 12.354184 17.330227 17.307843 2.4244833 -235.25531 0 342200 -235.25552 -235.25552 -10.482068 -9.2851897 -9.2834378 -12.877578 -235.25552 0 342300 -235.25577 -235.25577 -2.5460535 -2.2638837 -2.1820403 -3.1922364 -235.25577 0 342400 -235.25591 -235.25591 6.8547853 18.842575 -11.011517 12.733297 -235.25591 0 342500 -235.25594 -235.25594 0.13099293 0.027024785 -0.063163428 0.42911742 -235.25594 0 342600 -235.25594 -235.25594 -0.065147696 -0.043987352 -0.034122728 -0.11733301 -235.25594 0 342700 -235.25594 -235.25594 0.00049007445 0.0013166931 0.00073317974 -0.0005796495 -235.25594 0 342800 -235.25594 -235.25594 0.00017789244 -0.00028686228 0.00016551883 0.00065502079 -235.25594 0 342900 -235.25594 -235.25594 8.8228739e-06 0.00018714684 -7.7155953e-05 -8.3522265e-05 -235.25594 0 343000 -235.25594 -235.25594 -2.4225431e-06 -2.4294402e-06 -2.4259628e-06 -2.4122263e-06 -235.25594 0 343067 -235.25594 -235.25594 -5.3388824e-08 -8.1770002e-08 -2.1053114e-08 -5.7343357e-08 -235.25594 0 Loop time of 0.813204 on 1 procs for 1131 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.252988876 -235.255935886 -235.255935886 Force two-norm initial, final = 0.87582 2.22162e-10 Force max component initial, final = 0.756682 1.75427e-10 Final line search alpha, max atom move = 1 1.75427e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41123 | 0.41123 | 0.41123 | 0.0 | 50.57 Neigh | 0.25096 | 0.25096 | 0.25096 | 0.0 | 30.86 Comm | 0.076976 | 0.076976 | 0.076976 | 0.0 | 9.47 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.12 Other | | 0.07289 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 818 Dangerous builds = 763 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343067 -235.28159 -235.28159 -184.0022 -103.05986 -151.47202 -297.47472 -235.28159 0 343100 -235.28232 -235.28232 -35.691166 -43.570212 -44.815109 -18.688176 -235.28232 0 343200 -235.28297 -235.28297 -7.2788135 0.077529085 1.1817573 -23.095727 -235.28297 0 343300 -235.28317 -235.28317 10.744995 6.5425765 5.8889039 19.803505 -235.28317 0 343400 -235.28326 -235.28326 -8.1740625 -9.9748368 -10.305334 -4.2420163 -235.28326 0 343500 -235.28351 -235.28351 2.2052729 9.406298 2.575249 -5.3657282 -235.28351 0 343600 -235.28352 -235.28352 -0.99049291 -2.1744262 -1.6569413 0.85988873 -235.28352 0 343700 -235.28352 -235.28352 0.11897884 0.14498638 0.04170663 0.17024352 -235.28352 0 343800 -235.28352 -235.28352 -0.00045877601 -0.024575559 0.026194781 -0.0029955506 -235.28352 0 343900 -235.28352 -235.28352 -0.024920715 -0.049566741 0.011405476 -0.036600879 -235.28352 0 344000 -235.28352 -235.28352 0.0086766976 -0.002708194 0.019513288 0.0092249989 -235.28352 0 344071 -235.28352 -235.28352 -0.015201563 -0.020654978 -0.010172562 -0.014777149 -235.28352 0 Loop time of 0.495941 on 1 procs for 1004 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 = -235.281588546 -235.283523063 -235.283523063 Force two-norm initial, final = 0.754346 5.90291e-05 Force max component initial, final = 0.638362 4.42985e-05 Final line search alpha, max atom move = 1 4.42985e-05 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2635 | 0.2635 | 0.2635 | 0.0 | 53.13 Neigh | 0.15189 | 0.15189 | 0.15189 | 0.0 | 30.63 Comm | 0.028455 | 0.028455 | 0.028455 | 0.0 | 5.74 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.17 Other | | 0.05107 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 740 Dangerous builds = 684 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344071 -235.30216 -235.30216 -163.83885 -91.357554 -138.96952 -261.18947 -235.30216 0 344100 -235.3027 -235.3027 22.24243 13.619465 11.371831 41.735993 -235.3027 0 344200 -235.30324 -235.30324 -16.816448 -19.936844 -21.1047 -9.4078 -235.30324 0 344300 -235.30343 -235.30343 -5.2542969 -0.12888767 1.5111254 -17.145128 -235.30343 0 344400 -235.30351 -235.30351 4.8668705 2.5324049 1.7995855 10.268621 -235.30351 0 344500 -235.30374 -235.30374 -4.4619371 -3.4459706 -1.2927178 -8.647123 -235.30374 0 344600 -235.30375 -235.30375 0.76367306 0.6939049 0.78290904 0.81420523 -235.30375 0 344700 -235.30375 -235.30375 0.039219287 0.074063481 0.020499547 0.023094834 -235.30375 0 344800 -235.30375 -235.30375 -0.00013687389 -0.0061653136 0.0079068289 -0.002152137 -235.30375 0 344900 -235.30375 -235.30375 -0.0082724462 -0.010285395 -0.0052838933 -0.0092480504 -235.30375 0 344951 -235.30375 -235.30375 4.4531441e-05 0.0001178631 0.00018671476 -0.00017098353 -235.30375 0 Loop time of 0.499635 on 1 procs for 880 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.302156976 -235.303751793 -235.303751793 Force two-norm initial, final = 0.667917 9.99723e-07 Force max component initial, final = 0.560327 4.00501e-07 Final line search alpha, max atom move = 1 4.00501e-07 Iterations, force evaluations = 880 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28365 | 0.28365 | 0.28365 | 0.0 | 56.77 Neigh | 0.14292 | 0.14292 | 0.14292 | 0.0 | 28.61 Comm | 0.026262 | 0.026262 | 0.026262 | 0.0 | 5.26 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.15 Other | | 0.0459 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 695 Dangerous builds = 618 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344951 -235.31667 -235.31667 -176.93307 -93.225644 -146.677 -290.89655 -235.31667 0 345000 -235.31798 -235.31798 -17.168048 -2.1624273 5.9672244 -55.308942 -235.31798 0 345100 -235.31908 -235.31908 27.627616 20.628749 16.724497 45.529603 -235.31908 0 345200 -235.31956 -235.31956 -16.433296 -19.058984 -20.997079 -9.2438249 -235.31956 0 345300 -235.31979 -235.31979 -6.2500866 -0.82519114 2.56133 -20.486399 -235.31979 0 345400 -235.32042 -235.32042 7.2013932 3.6195671 14.758075 3.2265373 -235.32042 0 345500 -235.32046 -235.32046 0.57388591 1.7127475 -0.080416194 0.089326462 -235.32046 0 345600 -235.32046 -235.32046 -0.046788754 -0.03466687 -0.078288693 -0.0274107 -235.32046 0 345700 -235.32046 -235.32046 -0.036576217 0.09434444 0.010069035 -0.21414212 -235.32046 0 345800 -235.32046 -235.32046 -0.0019395173 -0.044637583 -0.016772048 0.05559108 -235.32046 0 345900 -235.32046 -235.32046 0.039367214 0.027972885 0.10758944 -0.017460685 -235.32046 0 346000 -235.32046 -235.32046 0.0044136278 0.014109089 0.040730953 -0.041599159 -235.32046 0 346100 -235.32046 -235.32046 -0.00066699335 -0.0043197951 0.00047600057 0.0018428145 -235.32046 0 346200 -235.32046 -235.32046 -1.3934053e-05 3.3855782e-05 7.0096012e-06 -8.2667543e-05 -235.32046 0 346300 -235.32046 -235.32046 -5.238926e-06 -4.8705263e-06 -5.3018146e-06 -5.544437e-06 -235.32046 0 346400 -235.32046 -235.32046 3.3182676e-06 3.1227855e-06 3.4547899e-06 3.3772273e-06 -235.32046 0 346500 -235.32046 -235.32046 1.2131356e-06 1.0841817e-06 1.2096398e-06 1.3455854e-06 -235.32046 0 346600 -235.32046 -235.32046 4.5417228e-07 3.60732e-07 5.178766e-07 4.8390824e-07 -235.32046 0 346700 -235.32046 -235.32046 4.8350048e-08 3.8469006e-08 5.5116912e-08 5.1464225e-08 -235.32046 0 346786 -235.32046 -235.32046 3.8547698e-09 3.7074174e-09 4.1222848e-09 3.7346072e-09 -235.32046 0 Loop time of 1.37532 on 1 procs for 1835 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.3166728 -235.320464273 -235.320464273 Force two-norm initial, final = 0.732605 1.49139e-11 Force max component initial, final = 0.623873 8.83852e-12 Final line search alpha, max atom move = 1 8.83852e-12 Iterations, force evaluations = 1835 3669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81107 | 0.81107 | 0.81107 | 0.0 | 58.97 Neigh | 0.32705 | 0.32705 | 0.32705 | 0.0 | 23.78 Comm | 0.053834 | 0.053834 | 0.053834 | 0.0 | 3.91 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.02 Modify | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 0.11 Other | | 0.1815 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 722 Dangerous builds = 618 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346786 -235.33839 -235.33839 -196.72832 -94.839144 -145.87616 -349.46965 -235.33839 0 346800 -235.34493 -235.34493 -20.428325 -15.780581 21.631841 -67.136234 -235.34493 0 346900 -235.34679 -235.34679 -1.6825976 -0.059577158 1.8027225 -6.790938 -235.34679 0 347000 -235.34682 -235.34682 6.2069466 5.2574344 4.2610314 9.102374 -235.34682 0 347100 -235.34715 -235.34715 -6.5039552 -6.698314 -7.4347246 -5.3788271 -235.34715 0 347200 -235.34721 -235.34721 0.81808172 0.56354299 0.092555312 1.7981469 -235.34721 0 347300 -235.34722 -235.34722 0.92688015 1.6008592 0.61366794 0.56611329 -235.34722 0 347400 -235.34722 -235.34722 -0.0081387292 0.032479693 0.00053193447 -0.057427815 -235.34722 0 347500 -235.34722 -235.34722 -0.19863658 -0.26000384 -0.13830706 -0.19759885 -235.34722 0 347600 -235.34722 -235.34722 -0.008405001 -0.0068602054 -0.005197143 -0.013157655 -235.34722 0 347622 -235.34722 -235.34722 -0.00046134388 -0.0019093464 -0.00083267157 0.0013579864 -235.34722 0 Loop time of 0.426808 on 1 procs for 836 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.338391497 -235.347219384 -235.347219384 Force two-norm initial, final = 0.847831 6.33149e-06 Force max component initial, final = 0.749132 4.08821e-06 Final line search alpha, max atom move = 1 4.08821e-06 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23215 | 0.23215 | 0.23215 | 0.0 | 54.39 Neigh | 0.12265 | 0.12265 | 0.12265 | 0.0 | 28.74 Comm | 0.024127 | 0.024127 | 0.024127 | 0.0 | 5.65 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.19 Other | | 0.04694 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 536 Dangerous builds = 458 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347622 -235.37731 -235.37731 -120.98178 -65.117374 -39.920088 -257.90787 -235.37731 0 347700 -235.3803 -235.3803 -15.963875 -2.1970192 12.20382 -57.898427 -235.3803 0 347800 -235.38098 -235.38098 9.6332056 6.6731711 3.4270465 18.799399 -235.38098 0 347900 -235.38114 -235.38114 -6.4206168 -7.6819314 -9.3022629 -2.2776562 -235.38114 0 348000 -235.38132 -235.38132 9.4587316 8.8556442 8.3433835 11.177167 -235.38132 0 348100 -235.38145 -235.38145 0.50858054 -0.15138519 0.30907933 1.3680475 -235.38145 0 348200 -235.38145 -235.38145 0.055018377 0.27304464 -0.11910843 0.01111892 -235.38145 0 348300 -235.38145 -235.38145 -0.055706129 -0.12288427 0.0794645 -0.12369862 -235.38145 0 348400 -235.38145 -235.38145 -0.001857617 -0.0036440632 -0.020085567 0.018156779 -235.38145 0 348500 -235.38145 -235.38145 -1.4101725e-05 8.5700356e-05 0.0014083736 -0.0015363791 -235.38145 0 348600 -235.38145 -235.38145 -0.0004317905 -0.00049922315 -0.00054193086 -0.00025421747 -235.38145 0 348640 -235.38145 -235.38145 8.3564708e-06 0.00010334639 0.00011518267 -0.00019345965 -235.38145 0 Loop time of 0.745009 on 1 procs for 1018 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.377308365 -235.381449149 -235.381449149 Force two-norm initial, final = 0.589911 5.4022e-07 Force max component initial, final = 0.55248 4.14573e-07 Final line search alpha, max atom move = 1 4.14573e-07 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39691 | 0.39691 | 0.39691 | 0.0 | 53.28 Neigh | 0.20659 | 0.20659 | 0.20659 | 0.0 | 27.73 Comm | 0.060043 | 0.060043 | 0.060043 | 0.0 | 8.06 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.11 Other | | 0.08047 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 720 Dangerous builds = 634 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348640 -235.40395 -235.40395 -1.1491295 -1.9114155 51.192053 -52.728025 -235.40395 0 348700 -235.40427 -235.40427 -1.2443524 -0.96798022 -1.687681 -1.0773959 -235.40427 0 348800 -235.40427 -235.40427 0.084570581 0.042025024 0.077087357 0.13459936 -235.40427 0 348900 -235.40427 -235.40427 0.015850836 0.033817075 -0.045314451 0.059049884 -235.40427 0 348966 -235.40427 -235.40427 0.0042077775 0.00257697 0.010321653 -0.00027529057 -235.40427 0 Loop time of 0.136783 on 1 procs for 326 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.403953808 -235.404273317 -235.404273317 Force two-norm initial, final = 0.16288 2.63418e-05 Force max component initial, final = 0.11292 2.20984e-05 Final line search alpha, max atom move = 1 2.20984e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094828 | 0.094828 | 0.094828 | 0.0 | 69.33 Neigh | 0.016167 | 0.016167 | 0.016167 | 0.0 | 11.82 Comm | 0.0066578 | 0.0066578 | 0.0066578 | 0.0 | 4.87 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.04 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.21 Other | | 0.01879 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 76 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 : 348966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348966 -235.41012 -235.41012 87.792289 41.716704 101.73387 119.9263 -235.41012 0 349000 -235.41046 -235.41046 6.2249577 6.0713547 6.4138239 6.1896945 -235.41046 0 349100 -235.41053 -235.41053 0.20250655 0.084827531 -0.17297972 0.69567182 -235.41053 0 349200 -235.41053 -235.41053 0.042777454 0.064888571 -0.085631482 0.14907527 -235.41053 0 349300 -235.41053 -235.41053 0.046696741 0.058063358 0.057298652 0.024728213 -235.41053 0 349400 -235.41053 -235.41053 -0.015261896 -0.011656374 -0.017618666 -0.016510647 -235.41053 0 349500 -235.41053 -235.41053 -0.0025365066 -0.0034420457 0.01365974 -0.017827214 -235.41053 0 349600 -235.41053 -235.41053 -0.0020636383 -0.00053626496 -0.00058455108 -0.0050700989 -235.41053 0 349680 -235.41053 -235.41053 -0.0026035154 -0.0031221237 -0.0030792514 -0.0016091709 -235.41053 0 Loop time of 0.406178 on 1 procs for 714 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.410121275 -235.410529556 -235.410529556 Force two-norm initial, final = 0.35062 1.10031e-05 Force max component initial, final = 0.256833 6.68903e-06 Final line search alpha, max atom move = 1 6.68903e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30544 | 0.30544 | 0.30544 | 0.0 | 75.20 Neigh | 0.018454 | 0.018454 | 0.018454 | 0.0 | 4.54 Comm | 0.012297 | 0.012297 | 0.012297 | 0.0 | 3.03 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.15 Other | | 0.06926 | | | 17.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349680 -235.40394 -235.40394 155.2737 78.987196 124.76644 262.06745 -235.40394 0 349700 -235.40621 -235.40621 -72.621799 -65.523992 -95.865231 -56.476173 -235.40621 0 349800 -235.40654 -235.40654 1.5405643 1.2421536 1.8235849 1.5559545 -235.40654 0 349900 -235.40654 -235.40654 0.037523852 0.079990259 0.037330403 -0.0047491062 -235.40654 0 350000 -235.40654 -235.40654 0.10036572 0.050657429 0.13911458 0.11132516 -235.40654 0 350100 -235.40654 -235.40654 -0.088102168 -0.10175403 -0.073724918 -0.088827556 -235.40654 0 350200 -235.40654 -235.40654 -0.022824686 -0.017617495 -0.02969286 -0.021163703 -235.40654 0 350300 -235.40654 -235.40654 -0.014213006 -0.015474741 -0.018792058 -0.0083722192 -235.40654 0 350387 -235.40654 -235.40654 6.9952071e-05 4.7931686e-05 7.6890955e-05 8.5033571e-05 -235.40654 0 Loop time of 0.235857 on 1 procs for 707 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.403937296 -235.406542026 -235.406542026 Force two-norm initial, final = 0.653261 2.25841e-06 Force max component initial, final = 0.561337 4.09612e-07 Final line search alpha, max atom move = 0.5 2.04806e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17152 | 0.17152 | 0.17152 | 0.0 | 72.72 Neigh | 0.02087 | 0.02087 | 0.02087 | 0.0 | 8.85 Comm | 0.011054 | 0.011054 | 0.011054 | 0.0 | 4.69 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.05 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.22 Other | | 0.03178 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 110 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 : 350387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350387 -235.39686 -235.39686 172.61667 90.423388 129.77752 297.64909 -235.39686 0 350400 -235.39942 -235.39942 34.950359 37.369869 33.467217 34.01399 -235.39942 0 350500 -235.39994 -235.39994 10.597887 14.839401 15.804458 1.1498035 -235.39994 0 350600 -235.39996 -235.39996 -0.050642007 -0.082849391 -0.044701942 -0.024374689 -235.39996 0 350700 -235.39996 -235.39996 -0.10092128 -0.17028749 -0.063834469 -0.068641896 -235.39996 0 350800 -235.39996 -235.39996 0.06140139 0.082442014 0.31658155 -0.2148194 -235.39996 0 350900 -235.39996 -235.39996 0.0035127982 0.0036358169 0.0069006315 1.9459994e-06 -235.39996 0 350954 -235.39996 -235.39996 0.0041795885 0.011357133 0.01023476 -0.0090531272 -235.39996 0 Loop time of 0.20179 on 1 procs for 567 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.396856285 -235.399963628 -235.399963628 Force two-norm initial, final = 0.732419 3.8614e-05 Force max component initial, final = 0.637737 2.43466e-05 Final line search alpha, max atom move = 1 2.43466e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13283 | 0.13283 | 0.13283 | 0.0 | 65.83 Neigh | 0.034329 | 0.034329 | 0.034329 | 0.0 | 17.01 Comm | 0.010048 | 0.010048 | 0.010048 | 0.0 | 4.98 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.05 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.20 Other | | 0.02408 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 176 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 : 350954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350954 -235.37523 -235.37523 39.944803 16.875466 -6.0267028 108.98564 -235.37523 0 351000 -235.3757 -235.3757 -10.006573 -13.031332 -13.475252 -3.5131348 -235.3757 0 351100 -235.37575 -235.37575 -1.387177 -0.27502617 -0.079000066 -3.8075048 -235.37575 0 351200 -235.3758 -235.3758 -1.3180983 -0.9114825 -1.8485017 -1.1943108 -235.3758 0 351300 -235.3758 -235.3758 -0.25521165 -0.22353592 -0.16670274 -0.3753963 -235.3758 0 351400 -235.3758 -235.3758 -0.0037808825 -0.011239987 -0.006763905 0.0066612441 -235.3758 0 351500 -235.3758 -235.3758 -1.9461206e-06 -0.00011449672 0.00012504507 -1.6386712e-05 -235.3758 0 351600 -235.3758 -235.3758 6.7357424e-08 -3.0204719e-05 6.0592287e-05 -3.0185496e-05 -235.3758 0 351700 -235.3758 -235.3758 3.0999398e-07 8.5255052e-08 9.3339313e-08 7.5138757e-07 -235.3758 0 351780 -235.3758 -235.3758 5.8669241e-07 1.2117078e-06 9.1044082e-07 -3.6207136e-07 -235.3758 0 Loop time of 0.332098 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.375228323 -235.375800181 -235.375800181 Force two-norm initial, final = 0.242699 3.359e-09 Force max component initial, final = 0.233585 2.59728e-09 Final line search alpha, max atom move = 1 2.59728e-09 Iterations, force evaluations = 826 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21072 | 0.21072 | 0.21072 | 0.0 | 63.45 Neigh | 0.064488 | 0.064488 | 0.064488 | 0.0 | 19.42 Comm | 0.016913 | 0.016913 | 0.016913 | 0.0 | 5.09 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.19 Other | | 0.03922 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 312 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351780 -235.36191 -235.36191 140.74309 65.323815 118.66073 238.24472 -235.36191 0 351800 -235.36325 -235.36325 32.18381 7.3107382 53.253318 35.987373 -235.36325 0 351900 -235.3634 -235.3634 1.0588916 1.1725518 0.88844717 1.1156757 -235.3634 0 352000 -235.36341 -235.36341 0.84776815 0.70085377 1.0827819 0.75966883 -235.36341 0 352100 -235.36341 -235.36341 -0.0047343095 0.0056750878 0.000512718 -0.020390734 -235.36341 0 352200 -235.36341 -235.36341 -0.0044324305 -0.0050981318 -0.00056230804 -0.0076368516 -235.36341 0 352300 -235.36341 -235.36341 -7.9636891e-05 -0.0003564789 0.00010335343 1.4214788e-05 -235.36341 0 352323 -235.36341 -235.36341 4.5438495e-05 -0.0002888562 0.00045591339 -3.0741707e-05 -235.36341 0 Loop time of 0.256873 on 1 procs for 543 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.361910164 -235.363410572 -235.363410572 Force two-norm initial, final = 0.593413 1.39172e-06 Force max component initial, final = 0.51066 9.77256e-07 Final line search alpha, max atom move = 1 9.77256e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18928 | 0.18928 | 0.18928 | 0.0 | 73.69 Neigh | 0.019082 | 0.019082 | 0.019082 | 0.0 | 7.43 Comm | 0.0092735 | 0.0092735 | 0.0092735 | 0.0 | 3.61 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.05 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.17 Other | | 0.03865 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 352323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352323 -235.34103 -235.34103 93.045191 14.08929 86.898664 178.14762 -235.34103 0 352400 -235.34182 -235.34182 0.10774471 -0.4155975 2.7164389 -1.9776073 -235.34182 0 352500 -235.34183 -235.34183 -1.1422418 -1.2867217 -1.3274433 -0.81256027 -235.34183 0 352600 -235.34183 -235.34183 -0.078529144 -0.058630687 -0.094739156 -0.082217589 -235.34183 0 352700 -235.34183 -235.34183 -0.074214068 -0.10368923 -0.055115539 -0.063837437 -235.34183 0 352800 -235.34183 -235.34183 -0.001140002 -0.0010319311 -0.0013345871 -0.0010534876 -235.34183 0 352900 -235.34183 -235.34183 1.343913e-05 1.3530553e-05 1.3403728e-05 1.3383109e-05 -235.34183 0 352913 -235.34183 -235.34183 3.3920699e-05 3.2273715e-05 3.2365717e-05 3.7122666e-05 -235.34183 0 Loop time of 0.414908 on 1 procs for 590 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.341028815 -235.341833931 -235.341833931 Force two-norm initial, final = 0.430567 1.26797e-07 Force max component initial, final = 0.38195 7.95823e-08 Final line search alpha, max atom move = 1 7.95823e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31442 | 0.31442 | 0.31442 | 0.0 | 75.78 Neigh | 0.028248 | 0.028248 | 0.028248 | 0.0 | 6.81 Comm | 0.025596 | 0.025596 | 0.025596 | 0.0 | 6.17 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.12 Other | | 0.04603 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352913 -235.31134 -235.31134 66.167254 -18.661268 58.377898 158.78513 -235.31134 0 353000 -235.31209 -235.31209 -3.4983017 -6.3449284 -2.3427195 -1.8072572 -235.31209 0 353100 -235.31211 -235.31211 -0.010707584 -0.15099917 -0.048086149 0.16696257 -235.31211 0 353200 -235.31211 -235.31211 0.08595603 0.065830586 0.096594016 0.095443487 -235.31211 0 353300 -235.31211 -235.31211 0.024808419 0.031977668 -0.078121589 0.12056918 -235.31211 0 353400 -235.31211 -235.31211 0.062206887 0.070831505 0.067608897 0.048180259 -235.31211 0 353500 -235.31211 -235.31211 0.0049491626 -0.00050012178 -0.0011700162 0.016517626 -235.31211 0 353600 -235.31211 -235.31211 0.00098816118 -0.00043715553 0.0012029828 0.0021986563 -235.31211 0 353700 -235.31211 -235.31211 -7.4200817e-05 -0.0003323755 -0.00015192796 0.00026170101 -235.31211 0 353753 -235.31211 -235.31211 -0.00030667101 -8.6524827e-05 -0.00020073703 -0.00063275118 -235.31211 0 Loop time of 0.586668 on 1 procs for 840 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311344236 -235.312105466 -235.312105466 Force two-norm initial, final = 0.370342 1.50762e-06 Force max component initial, final = 0.340494 1.35658e-06 Final line search alpha, max atom move = 1 1.35658e-06 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48881 | 0.48881 | 0.48881 | 0.0 | 83.32 Neigh | 0.043091 | 0.043091 | 0.043091 | 0.0 | 7.35 Comm | 0.013124 | 0.013124 | 0.013124 | 0.0 | 2.24 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.13 Other | | 0.04077 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353753 -235.27948 -235.27948 86.393013 13.568368 46.247714 199.36296 -235.27948 0 353800 -235.28069 -235.28069 -3.0392618 1.1416237 -0.50923741 -9.7501717 -235.28069 0 353900 -235.28078 -235.28078 7.9259702 5.035221 6.1209739 12.621716 -235.28078 0 354000 -235.28088 -235.28088 -5.750375 1.7279719 -0.76789328 -18.211204 -235.28088 0 354100 -235.28091 -235.28091 -1.0042622 -1.357569 -1.2820052 -0.37321252 -235.28091 0 354200 -235.28091 -235.28091 0.40320643 0.5085479 0.25212401 0.44894738 -235.28091 0 354300 -235.28091 -235.28091 0.1048376 0.11117004 0.05734571 0.14599706 -235.28091 0 354400 -235.28091 -235.28091 0.028152601 0.016494581 0.050006218 0.017957003 -235.28091 0 354500 -235.28091 -235.28091 0.00010493022 0.00026208581 0.00036149497 -0.00030879011 -235.28091 0 354600 -235.28091 -235.28091 8.9359305e-06 6.8129621e-06 9.9561233e-06 1.0038706e-05 -235.28091 0 354637 -235.28091 -235.28091 -3.4045396e-06 -2.7780632e-06 -2.0833548e-07 -7.2272202e-06 -235.28091 0 Loop time of 0.465815 on 1 procs for 884 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.279484682 -235.280909708 -235.280909708 Force two-norm initial, final = 0.448309 1.96977e-08 Force max component initial, final = 0.427556 1.54964e-08 Final line search alpha, max atom move = 1 1.54964e-08 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26895 | 0.26895 | 0.26895 | 0.0 | 57.74 Neigh | 0.12907 | 0.12907 | 0.12907 | 0.0 | 27.71 Comm | 0.020856 | 0.020856 | 0.020856 | 0.0 | 4.48 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.17 Other | | 0.04601 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 425 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354637 -235.256 -235.256 124.57949 84.558254 36.187752 252.99247 -235.256 0 354700 -235.25853 -235.25853 -8.9991041 -11.021705 -10.397718 -5.5778893 -235.25853 0 354800 -235.25879 -235.25879 1.8033462 2.9271673 3.0365941 -0.55372287 -235.25879 0 354900 -235.25883 -235.25883 -0.016488581 -0.1010576 0.24716173 -0.19556987 -235.25883 0 355000 -235.25883 -235.25883 0.0058487104 0.072395572 -0.12499114 0.070141698 -235.25883 0 355100 -235.25883 -235.25883 0.0089007286 0.0066495063 0.011561251 0.0084914282 -235.25883 0 355135 -235.25883 -235.25883 -0.00023599858 -0.0010993972 -0.00015794039 0.00054934186 -235.25883 0 Loop time of 0.248641 on 1 procs for 498 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.256001717 -235.258834403 -235.258834403 Force two-norm initial, final = 0.58913 3.74644e-06 Force max component initial, final = 0.542659 2.35792e-06 Final line search alpha, max atom move = 1 2.35792e-06 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13157 | 0.13157 | 0.13157 | 0.0 | 52.92 Neigh | 0.065574 | 0.065574 | 0.065574 | 0.0 | 26.37 Comm | 0.025378 | 0.025378 | 0.025378 | 0.0 | 10.21 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.19 Other | | 0.02557 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 299 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355135 -235.25063 -235.25063 114.54908 105.99944 23.714508 213.93328 -235.25063 0 355200 -235.25252 -235.25252 -2.8659051 -1.5126448 -3.217303 -3.8677676 -235.25252 0 355300 -235.25257 -235.25257 -0.18530387 -0.20341253 0.19638951 -0.54888858 -235.25257 0 355400 -235.25257 -235.25257 -0.22246826 -0.34645549 -0.15176858 -0.1691807 -235.25257 0 355500 -235.25257 -235.25257 -0.013141749 -0.055129283 -0.0014077409 0.017111779 -235.25257 0 355600 -235.25257 -235.25257 -0.021445729 -0.030354389 -0.031069421 -0.0029133785 -235.25257 0 355700 -235.25257 -235.25257 -0.0045494272 0.0076259871 0.0036828498 -0.024957118 -235.25257 0 355800 -235.25257 -235.25257 0.018636298 0.019386324 0.021362395 0.015160176 -235.25257 0 355900 -235.25257 -235.25257 -1.5676883e-06 7.6121924e-05 0.00011591176 -0.00019673675 -235.25257 0 355996 -235.25257 -235.25257 8.8634992e-07 1.4248236e-06 -1.0957839e-06 2.3300101e-06 -235.25257 0 Loop time of 0.590769 on 1 procs for 861 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.250633519 -235.252570498 -235.252570498 Force two-norm initial, final = 0.524352 2.11425e-08 Force max component initial, final = 0.458999 5.42741e-09 Final line search alpha, max atom move = 0.5 2.7137e-09 Iterations, force evaluations = 861 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43853 | 0.43853 | 0.43853 | 0.0 | 74.23 Neigh | 0.055719 | 0.055719 | 0.055719 | 0.0 | 9.43 Comm | 0.01547 | 0.01547 | 0.01547 | 0.0 | 2.62 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.14 Other | | 0.08012 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355996 -235.25166 -235.25166 18.439795 4.6981895 8.4408155 42.180381 -235.25166 0 356000 -235.25167 -235.25167 -2.0262568 7.2858265 3.6341685 -16.998765 -235.25167 0 356100 -235.25172 -235.25172 0.14129483 0.1709111 0.12771002 0.12526337 -235.25172 0 356200 -235.25172 -235.25172 -0.097192773 -0.10838507 -0.098248102 -0.084945153 -235.25172 0 356300 -235.25172 -235.25172 0.0089569988 0.020160974 0.010685357 -0.0039753346 -235.25172 0 356317 -235.25172 -235.25172 -7.6842414e-05 0.0018900482 0.00094333817 -0.0030639136 -235.25172 0 Loop time of 0.137108 on 1 procs for 321 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 = -235.251662931 -235.251723688 -235.251723688 Force two-norm initial, final = 0.0945289 9.3292e-06 Force max component initial, final = 0.0905178 6.57468e-06 Final line search alpha, max atom move = 1 6.57468e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10176 | 0.10176 | 0.10176 | 0.0 | 74.22 Neigh | 0.0087645 | 0.0087645 | 0.0087645 | 0.0 | 6.39 Comm | 0.0062327 | 0.0062327 | 0.0062327 | 0.0 | 4.55 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.05 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.25 Other | | 0.01994 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 36 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 : 356317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356317 -235.25159 -235.25159 2.6165078 0.48681609 1.2645008 6.0982065 -235.25159 0 356380 -235.2516 -235.2516 0.0080989572 0.0037830425 0.004089295 0.016424534 -235.2516 0 Loop time of 0.0302629 on 1 procs for 63 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.251594308 -235.251595564 -235.251595564 Force two-norm initial, final = 0.0136419 5.32096e-05 Force max component initial, final = 0.0130869 3.52471e-05 Final line search alpha, max atom move = 1 3.52471e-05 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02179 | 0.02179 | 0.02179 | 0.0 | 72.00 Neigh | 0.0025654 | 0.0025654 | 0.0025654 | 0.0 | 8.48 Comm | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 4.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.20 Other | | 0.00435 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356380 -235.25216 -235.25216 -11.815702 -2.1849973 -5.6849297 -27.577179 -235.25216 0 356400 -235.25217 -235.25217 -5.2230206 -6.5836874 -6.5265763 -2.5587981 -235.25217 0 356500 -235.25218 -235.25218 -0.31873829 -0.31859497 -0.58373085 -0.053889061 -235.25218 0 356600 -235.25218 -235.25218 -0.021427557 -0.010099779 0.070202582 -0.12438547 -235.25218 0 356700 -235.25218 -235.25218 0.09370079 0.08820995 0.06999774 0.12289468 -235.25218 0 356800 -235.25218 -235.25218 -0.019061963 -0.013572263 -0.0037041953 -0.03990943 -235.25218 0 356900 -235.25218 -235.25218 1.0644561e-05 -6.3413611e-06 2.1194213e-05 1.708083e-05 -235.25218 0 357000 -235.25218 -235.25218 2.911209e-07 1.1397325e-07 4.4879598e-07 3.1059346e-07 -235.25218 0 357100 -235.25218 -235.25218 -1.2495488e-08 -9.8887061e-08 3.367977e-09 5.803262e-08 -235.25218 0 357135 -235.25218 -235.25218 -8.7791542e-09 -6.7263863e-09 -1.6247868e-08 -3.3632087e-09 -235.25218 0 Loop time of 0.325984 on 1 procs for 755 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.252155832 -235.252182199 -235.252182199 Force two-norm initial, final = 0.0616804 4.00631e-11 Force max component initial, final = 0.0591815 3.48674e-11 Final line search alpha, max atom move = 1 3.48674e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24402 | 0.24402 | 0.24402 | 0.0 | 74.86 Neigh | 0.017705 | 0.017705 | 0.017705 | 0.0 | 5.43 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 4.58 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.04 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.25 Other | | 0.04837 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 66 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 : 357135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357135 -235.2544 -235.2544 -57.347011 -45.487243 -13.68793 -112.86586 -235.2544 0 357200 -235.25498 -235.25498 5.0272178 2.7634527 8.7628656 3.5553351 -235.25498 0 357300 -235.25501 -235.25501 0.33473718 -3.2140231 1.0350782 3.1831564 -235.25501 0 357400 -235.25501 -235.25501 0.14166958 0.16446862 -0.14751723 0.40805735 -235.25501 0 357500 -235.25501 -235.25501 0.00098914725 -0.0034211631 0.0050224378 0.0013661671 -235.25501 0 357600 -235.25501 -235.25501 0.0014585651 0.0017834675 0.0027991228 -0.00020689508 -235.25501 0 357700 -235.25501 -235.25501 0.00014023899 -0.00026046682 8.3830876e-05 0.00059735292 -235.25501 0 357800 -235.25501 -235.25501 0.00042440253 0.00057016686 -0.00032984579 0.0010328865 -235.25501 0 357859 -235.25501 -235.25501 6.673084e-06 4.5784737e-05 4.0456288e-05 -6.6221772e-05 -235.25501 0 Loop time of 0.450708 on 1 procs for 724 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.25439602 -235.255008227 -235.255008227 Force two-norm initial, final = 0.267677 2.96651e-07 Force max component initial, final = 0.24221 1.42123e-07 Final line search alpha, max atom move = 0.5 7.10613e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32755 | 0.32755 | 0.32755 | 0.0 | 72.67 Neigh | 0.032426 | 0.032426 | 0.032426 | 0.0 | 7.19 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 3.46 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.17 Other | | 0.07425 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 124 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 : 357859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357859 -235.26824 -235.26824 -127.52711 -110.64678 -24.874816 -247.05973 -235.26824 0 357900 -235.27109 -235.27109 -2.8747826 -7.1526277 -14.409975 12.938255 -235.27109 0 358000 -235.27132 -235.27132 0.074369883 0.23578557 -0.35734818 0.34467226 -235.27132 0 358100 -235.27133 -235.27133 0.21951279 0.089683204 0.26585294 0.30300222 -235.27133 0 358200 -235.27133 -235.27133 0.16074515 0.092765777 0.13985806 0.24961162 -235.27133 0 358300 -235.27133 -235.27133 0.15833163 0.070961419 0.1338398 0.27019366 -235.27133 0 358400 -235.27133 -235.27133 0.038922829 0.026808018 0.04619099 0.043769479 -235.27133 0 358500 -235.27133 -235.27133 0.029511574 0.0090630922 0.057675282 0.021796348 -235.27133 0 358600 -235.27133 -235.27133 0.0051789222 0.0027758156 -0.0023873198 0.015148271 -235.27133 0 358700 -235.27133 -235.27133 0.0014991414 0.002098975 0.00013869359 0.0022597558 -235.27133 0 358756 -235.27133 -235.27133 0.00038041545 0.00036461142 0.00045786315 0.00031877179 -235.27133 0 Loop time of 0.426639 on 1 procs for 897 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.268239579 -235.27132884 -235.27132884 Force two-norm initial, final = 0.594548 1.90257e-06 Force max component initial, final = 0.530125 9.81594e-07 Final line search alpha, max atom move = 1 9.81594e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30261 | 0.30261 | 0.30261 | 0.0 | 70.93 Neigh | 0.039871 | 0.039871 | 0.039871 | 0.0 | 9.35 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 4.81 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.04 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.24 Other | | 0.06241 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 154 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 : 358756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358756 -235.29862 -235.29862 -101.75549 -49.388034 -34.236306 -221.64214 -235.29862 0 358800 -235.29982 -235.29982 -39.665252 -49.869225 -46.092206 -23.034325 -235.29982 0 358900 -235.30035 -235.30035 -3.3729528 2.8571248 0.77372498 -13.749708 -235.30035 0 359000 -235.30045 -235.30045 8.7177932 4.7251918 6.023599 15.404589 -235.30045 0 359100 -235.30057 -235.30057 -4.2411832 1.8841115 -0.38877044 -14.218891 -235.30057 0 359200 -235.3006 -235.3006 0.89295378 0.33899188 1.0369668 1.3029027 -235.3006 0 359300 -235.3006 -235.3006 0.00031211496 0.017465898 0.0078951608 -0.024424713 -235.3006 0 359400 -235.3006 -235.3006 0.016326483 0.017472976 -0.0001386852 0.031645159 -235.3006 0 359500 -235.3006 -235.3006 0.00011089913 -0.0002873048 -5.4552349e-05 0.00067455453 -235.3006 0 359600 -235.3006 -235.3006 1.2557118e-06 3.3407458e-05 -1.4141007e-05 -1.5499315e-05 -235.3006 0 359700 -235.3006 -235.3006 3.8389587e-08 3.0924997e-08 4.3787129e-08 4.0456635e-08 -235.3006 0 359747 -235.3006 -235.3006 -1.282193e-08 -1.1600663e-08 -1.0623192e-08 -1.6241933e-08 -235.3006 0 Loop time of 0.584094 on 1 procs for 991 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 = -235.298622575 -235.300595769 -235.300595769 Force two-norm initial, final = 0.502566 4.88933e-11 Force max component initial, final = 0.475453 3.48478e-11 Final line search alpha, max atom move = 1 3.48478e-11 Iterations, force evaluations = 991 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32348 | 0.32348 | 0.32348 | 0.0 | 55.38 Neigh | 0.14816 | 0.14816 | 0.14816 | 0.0 | 25.37 Comm | 0.031623 | 0.031623 | 0.031623 | 0.0 | 5.41 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.19 Other | | 0.07957 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 572 Dangerous builds = 516 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359747 -235.33099 -235.33099 -66.394186 9.5796073 -45.903391 -162.85877 -235.33099 0 359800 -235.33182 -235.33182 -5.1040007 -8.5468529 -7.7541162 0.98896697 -235.33182 0 359900 -235.33187 -235.33187 -0.071105939 0.22701516 0.21338348 -0.65371645 -235.33187 0 360000 -235.33188 -235.33188 -0.0030482753 -0.031082753 -0.017499308 0.039437235 -235.33188 0 360100 -235.33188 -235.33188 -1.1407361 -1.0466371 -1.2439134 -1.1316577 -235.33188 0 360136 -235.33188 -235.33188 0.0034086999 0.010320765 -0.0017634046 0.0016687389 -235.33188 0 Loop time of 0.382534 on 1 procs for 389 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.330987763 -235.331876731 -235.331876731 Force two-norm initial, final = 0.36965 2.56669e-05 Force max component initial, final = 0.349286 2.21253e-05 Final line search alpha, max atom move = 1 2.21253e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25362 | 0.25362 | 0.25362 | 0.0 | 66.30 Neigh | 0.065041 | 0.065041 | 0.065041 | 0.0 | 17.00 Comm | 0.0099039 | 0.0099039 | 0.0099039 | 0.0 | 2.59 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.11 Other | | 0.05347 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 144 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 : 360136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360136 -235.35612 -235.35612 -76.918949 -1.7782928 -72.950732 -156.02782 -235.35612 0 360200 -235.35679 -235.35679 -0.072511614 -3.3971367 6.3011864 -3.1215846 -235.35679 0 360300 -235.35681 -235.35681 -1.7015929 -0.12942986 -3.2780465 -1.6973025 -235.35681 0 360400 -235.35681 -235.35681 0.46794744 0.50014234 0.35806168 0.54563831 -235.35681 0 360500 -235.35681 -235.35681 0.012528264 -0.0011360038 0.025360214 0.013360582 -235.35681 0 360600 -235.35681 -235.35681 3.8233857e-05 0.0005380254 -0.00064498218 0.00022165835 -235.35681 0 360700 -235.35681 -235.35681 7.0950045e-06 1.3188829e-05 1.252399e-05 -4.4278056e-06 -235.35681 0 360768 -235.35681 -235.35681 2.8151757e-06 2.2379876e-06 3.9756317e-06 2.2319079e-06 -235.35681 0 Loop time of 0.32693 on 1 procs for 632 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.356115209 -235.356806671 -235.356806671 Force two-norm initial, final = 0.373496 1.16855e-08 Force max component initial, final = 0.334596 8.52639e-09 Final line search alpha, max atom move = 1 8.52639e-09 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21001 | 0.21001 | 0.21001 | 0.0 | 64.24 Neigh | 0.053332 | 0.053332 | 0.053332 | 0.0 | 16.31 Comm | 0.025001 | 0.025001 | 0.025001 | 0.0 | 7.65 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.20 Other | | 0.03782 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360768 -235.37122 -235.37122 -114.74047 -48.340244 -103.35939 -192.52178 -235.37122 0 360800 -235.372 -235.372 -4.5980137 0.49875939 1.0803053 -15.373106 -235.372 0 360900 -235.37207 -235.37207 7.4446569 4.8251142 4.486856 13.022001 -235.37207 0 361000 -235.3721 -235.3721 -5.4787226 -7.5308753 -7.7036877 -1.2016048 -235.3721 0 361100 -235.37222 -235.37222 0.85120748 3.6288945 0.90448262 -1.9797546 -235.37222 0 361200 -235.37224 -235.37224 -0.17345677 -0.33359635 -0.29867047 0.11189653 -235.37224 0 361300 -235.37224 -235.37224 -0.0012831811 0.01466136 -0.0074815493 -0.011029354 -235.37224 0 361397 -235.37224 -235.37224 0.0024288676 0.0024916533 0.002407796 0.0023871536 -235.37224 0 Loop time of 0.515695 on 1 procs for 629 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.371221668 -235.372236373 -235.372236373 Force two-norm initial, final = 0.483778 9.02799e-06 Force max component initial, final = 0.412797 5.33969e-06 Final line search alpha, max atom move = 1 5.33969e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3018 | 0.3018 | 0.3018 | 0.0 | 58.52 Neigh | 0.13449 | 0.13449 | 0.13449 | 0.0 | 26.08 Comm | 0.024068 | 0.024068 | 0.024068 | 0.0 | 4.67 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.12 Other | | 0.0546 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 542 Dangerous builds = 500 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361397 -235.37862 -235.37862 -150.00154 -86.441694 -123.65868 -239.90424 -235.37862 0 361400 -235.37879 -235.37879 -40.134661 -40.992057 -44.947928 -34.463997 -235.37879 0 361500 -235.37992 -235.37992 -7.1137331 0.46314446 2.1545667 -23.95891 -235.37992 0 361600 -235.38022 -235.38022 7.836546 3.9149161 2.9769693 16.617753 -235.38022 0 361700 -235.38032 -235.38032 -7.198233 -9.1544222 -9.5936942 -2.8465826 -235.38032 0 361800 -235.38056 -235.38056 -9.9275851 -2.431208 -0.72504244 -26.626505 -235.38056 0 361900 -235.38059 -235.38059 -0.96197429 -4.1750342 0.54978806 0.7393233 -235.38059 0 362000 -235.3806 -235.3806 0.29641857 0.99110235 0.84735307 -0.94919972 -235.3806 0 362100 -235.3806 -235.3806 0.0016665513 0.0095665901 0.0011758783 -0.0057428144 -235.3806 0 362200 -235.3806 -235.3806 0.014493428 0.015223329 0.01462142 0.013635536 -235.3806 0 362300 -235.3806 -235.3806 0.00090187011 0.001091092 0.0012841418 0.00033037661 -235.3806 0 362354 -235.3806 -235.3806 0.00031078466 0.0004074304 0.00072331627 -0.00019839268 -235.3806 0 Loop time of 0.633156 on 1 procs for 957 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.378615026 -235.380597412 -235.380597412 Force two-norm initial, final = 0.613104 4.38109e-06 Force max component initial, final = 0.514273 1.5503e-06 Final line search alpha, max atom move = 1 1.5503e-06 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35063 | 0.35063 | 0.35063 | 0.0 | 55.38 Neigh | 0.18963 | 0.18963 | 0.18963 | 0.0 | 29.95 Comm | 0.032275 | 0.032275 | 0.032275 | 0.0 | 5.10 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.04 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.16 Other | | 0.05937 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 733 Dangerous builds = 671 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362354 -235.38319 -235.38319 -162.60461 -101.21098 -118.02112 -268.58173 -235.38319 0 362400 -235.38461 -235.38461 -13.442507 -30.610912 -36.498651 26.782043 -235.38461 0 362500 -235.38557 -235.38557 19.528884 26.946732 29.62028 2.0196417 -235.38557 0 362600 -235.38584 -235.38584 -11.466835 -10.886936 -10.684393 -12.829176 -235.38584 0 362700 -235.38595 -235.38595 -2.6767425 -6.8626102 -8.4627438 7.2951265 -235.38595 0 362800 -235.38625 -235.38625 0.22428641 0.25923824 0.66006781 -0.24644683 -235.38625 0 362900 -235.3863 -235.3863 0.12480737 0.025956273 0.20397217 0.14449367 -235.3863 0 363000 -235.3863 -235.3863 0.14779496 0.23093956 -0.032944349 0.24538968 -235.3863 0 363100 -235.3863 -235.3863 0.032995568 0.24028252 0.05256146 -0.19385727 -235.3863 0 363200 -235.3863 -235.3863 -0.14926036 -0.044224059 -0.25257324 -0.15098379 -235.3863 0 363300 -235.3863 -235.3863 0.037425896 -0.010914028 0.087310941 0.035880775 -235.3863 0 363400 -235.3863 -235.3863 -0.11865194 -0.14800941 -0.082829004 -0.1251174 -235.3863 0 363500 -235.3863 -235.3863 0.042007833 0.058364624 0.052361839 0.015297034 -235.3863 0 363600 -235.3863 -235.3863 0.022263821 0.017410667 0.022872396 0.026508399 -235.3863 0 363700 -235.3863 -235.3863 0.029569525 0.024667311 0.020024137 0.044017127 -235.3863 0 363800 -235.3863 -235.3863 0.056122934 0.070601567 0.048118515 0.049648718 -235.3863 0 363900 -235.3863 -235.3863 0.019673776 0.016244809 0.021523032 0.021253487 -235.3863 0 363920 -235.3863 -235.3863 0.0010271478 -0.0014887912 0.00044263627 0.0041275984 -235.3863 0 Loop time of 1.13265 on 1 procs for 1566 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.383191936 -235.386304973 -235.386304973 Force two-norm initial, final = 0.672734 2.06634e-05 Force max component initial, final = 0.575559 8.8465e-06 Final line search alpha, max atom move = 1 8.8465e-06 Iterations, force evaluations = 1566 3132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6604 | 0.6604 | 0.6604 | 0.0 | 58.31 Neigh | 0.24936 | 0.24936 | 0.24936 | 0.0 | 22.02 Comm | 0.070938 | 0.070938 | 0.070938 | 0.0 | 6.26 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.03 Modify | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 0.16 Other | | 0.1499 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 712 Dangerous builds = 622 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363920 -235.38611 -235.38611 -126.71992 -73.430098 -100.31779 -206.41186 -235.38611 0 364000 -235.38717 -235.38717 16.759308 19.868938 22.056072 8.3529142 -235.38717 0 364100 -235.38747 -235.38747 -10.953709 -8.835529 -7.3374948 -16.688103 -235.38747 0 364200 -235.38756 -235.38756 -4.0536728 -6.9814451 -9.2470506 4.0674772 -235.38756 0 364300 -235.38769 -235.38769 -0.42822448 -0.82410092 -1.1376635 0.67709097 -235.38769 0 364400 -235.38774 -235.38774 0.048424064 0.13655251 -0.19627218 0.20499186 -235.38774 0 364500 -235.38774 -235.38774 -0.22331534 -0.31350064 -0.21722533 -0.13922005 -235.38774 0 364600 -235.38774 -235.38774 -0.24524453 -0.43081386 -0.22221614 -0.082703588 -235.38774 0 364700 -235.38774 -235.38774 -0.047584215 -0.090418539 0.020888874 -0.073222979 -235.38774 0 364800 -235.38774 -235.38774 -0.09157247 -0.14747419 -0.043848906 -0.083394315 -235.38774 0 364900 -235.38774 -235.38774 -0.050339465 -0.0299329 -0.11141274 -0.0096727542 -235.38774 0 365000 -235.38774 -235.38774 -0.10831111 -0.088976316 -0.14398658 -0.091970427 -235.38774 0 365100 -235.38774 -235.38774 -0.0015104681 -0.0012066733 -0.0031911533 -0.00013357772 -235.38774 0 365144 -235.38774 -235.38774 -0.0052404107 -0.0041442184 -0.0047762109 -0.0068008027 -235.38774 0 Loop time of 0.841256 on 1 procs for 1224 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.386106752 -235.387742016 -235.387742016 Force two-norm initial, final = 0.521968 1.99518e-05 Force max component initial, final = 0.442167 1.45696e-05 Final line search alpha, max atom move = 1 1.45696e-05 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51548 | 0.51548 | 0.51548 | 0.0 | 61.28 Neigh | 0.16718 | 0.16718 | 0.16718 | 0.0 | 19.87 Comm | 0.061366 | 0.061366 | 0.061366 | 0.0 | 7.29 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.15 Other | | 0.09578 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 668 Dangerous builds = 590 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365144 -235.37607 -235.37607 -43.890473 -23.192989 -64.263184 -44.215247 -235.37607 0 365200 -235.37611 -235.37611 0.39208327 -0.15513603 0.66341592 0.66796993 -235.37611 0 365300 -235.37611 -235.37611 -0.057972892 -0.047811621 -0.046915326 -0.079191731 -235.37611 0 365400 -235.37611 -235.37611 -0.097894452 -0.099423699 -0.02723156 -0.1670281 -235.37611 0 365500 -235.37611 -235.37611 -0.034783648 -0.028182035 -0.035784171 -0.040384738 -235.37611 0 365600 -235.37611 -235.37611 -0.011398691 0.0082740005 -0.019168703 -0.02330137 -235.37611 0 365700 -235.37611 -235.37611 -0.005281606 0.013951342 -0.010736449 -0.01905971 -235.37611 0 365779 -235.37611 -235.37611 0.0024941432 0.003337114 -0.0014085844 0.0055539 -235.37611 0 Loop time of 0.27372 on 1 procs for 635 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 = -235.376068646 -235.3761139 -235.3761139 Force two-norm initial, final = 0.174441 1.93582e-05 Force max component initial, final = 0.137624 1.1893e-05 Final line search alpha, max atom move = 1 1.1893e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20966 | 0.20966 | 0.20966 | 0.0 | 76.60 Neigh | 0.0090687 | 0.0090687 | 0.0090687 | 0.0 | 3.31 Comm | 0.01227 | 0.01227 | 0.01227 | 0.0 | 4.48 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.25 Other | | 0.04194 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365779 -235.34904 -235.34904 52.742518 18.699638 0.007399137 139.52052 -235.34904 0 365800 -235.35032 -235.35032 3.7366778 -1.4492174 0.11506513 12.544186 -235.35032 0 365900 -235.35042 -235.35042 0.051433938 -0.47901497 -0.023144868 0.65646166 -235.35042 0 366000 -235.35042 -235.35042 0.053146195 0.035866758 0.088201238 0.035370589 -235.35042 0 366100 -235.35042 -235.35042 -0.051083891 -0.041599455 -0.064620491 -0.047031727 -235.35042 0 366200 -235.35042 -235.35042 0.0036794499 0.0023682097 0.0056324456 0.0030376943 -235.35042 0 366300 -235.35042 -235.35042 -0.00016351662 -0.00041722095 -8.9189926e-05 1.5861022e-05 -235.35042 0 366400 -235.35042 -235.35042 1.3839345e-05 1.0651654e-05 2.4257323e-05 6.609058e-06 -235.35042 0 366464 -235.35042 -235.35042 1.2868753e-08 -2.1923898e-08 1.1646125e-08 4.8884032e-08 -235.35042 0 Loop time of 0.432541 on 1 procs for 685 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.349036379 -235.350419939 -235.350419939 Force two-norm initial, final = 0.311447 1.79611e-10 Force max component initial, final = 0.298764 1.04653e-10 Final line search alpha, max atom move = 1 1.04653e-10 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3048 | 0.3048 | 0.3048 | 0.0 | 70.47 Neigh | 0.030953 | 0.030953 | 0.030953 | 0.0 | 7.16 Comm | 0.015758 | 0.015758 | 0.015758 | 0.0 | 3.64 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.05 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.18 Other | | 0.08004 | | | 18.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 114 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 : 366464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366464 -235.31714 -235.31714 202.25083 113.04773 120.59264 373.11211 -235.31714 0 366500 -235.32371 -235.32371 -9.7448388 -2.9715086 2.4985034 -28.761511 -235.32371 0 366600 -235.32471 -235.32471 -4.4504221 -10.605355 -15.334749 12.588837 -235.32471 0 366700 -235.32484 -235.32484 11.118331 13.834815 15.964441 3.5557382 -235.32484 0 366800 -235.32494 -235.32494 -5.9558796 -5.1886663 -4.6692832 -8.0096894 -235.32494 0 366900 -235.32551 -235.32551 7.4452752 -2.1412067 17.379191 7.0978417 -235.32551 0 367000 -235.32555 -235.32555 -0.073564603 -0.2829606 0.13487724 -0.072610444 -235.32555 0 367100 -235.32555 -235.32555 5.5870398e-06 0.032601543 0.085223523 -0.1178083 -235.32555 0 367200 -235.32555 -235.32555 -0.30170576 -0.21494394 -0.47713895 -0.2130344 -235.32555 0 367300 -235.32555 -235.32555 -0.0045752372 0.0028074777 -0.0082002928 -0.0083328965 -235.32555 0 367400 -235.32555 -235.32555 -0.013730686 0.01344937 -0.065723539 0.011082113 -235.32555 0 367500 -235.32555 -235.32555 -0.022439301 -0.048870053 -0.016137316 -0.0023105358 -235.32555 0 367600 -235.32555 -235.32555 0.00082350031 -0.0077767126 -0.003023604 0.013270817 -235.32555 0 367700 -235.32555 -235.32555 0.00012278466 0.00015147948 0.0010519321 -0.0008350576 -235.32555 0 367800 -235.32555 -235.32555 0.00027900611 0.0003568434 0.00030450524 0.0001756697 -235.32555 0 367828 -235.32555 -235.32555 9.3585485e-05 -4.9559082e-05 5.4103446e-05 0.00027621209 -235.32555 0 Loop time of 1.00834 on 1 procs for 1364 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.317138571 -235.325547188 -235.325547188 Force two-norm initial, final = 0.889212 1.67557e-06 Force max component initial, final = 0.799083 5.91396e-07 Final line search alpha, max atom move = 1 5.91396e-07 Iterations, force evaluations = 1364 2727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59383 | 0.59383 | 0.59383 | 0.0 | 58.89 Neigh | 0.27793 | 0.27793 | 0.27793 | 0.0 | 27.56 Comm | 0.041946 | 0.041946 | 0.041946 | 0.0 | 4.16 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.03 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.15 Other | | 0.09283 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 701 Dangerous builds = 641 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367828 -235.3058 -235.3058 237.40493 130.68069 171.39057 410.14353 -235.3058 0 367900 -235.31204 -235.31204 16.671701 12.76443 11.535163 25.71551 -235.31204 0 368000 -235.31215 -235.31215 -9.0827298 -11.238392 -12.015513 -3.9942849 -235.31215 0 368100 -235.31222 -235.31222 -1.987053 0.072257699 0.74234289 -6.7757597 -235.31222 0 368200 -235.31228 -235.31228 8.2362173 5.4865648 4.6278032 14.594284 -235.31228 0 368300 -235.31249 -235.31249 14.63148 18.239533 19.466495 6.1884111 -235.31249 0 368400 -235.31268 -235.31268 -0.56199612 0.90334929 -1.3017753 -1.2875624 -235.31268 0 368500 -235.31269 -235.31269 -0.010993187 0.11276547 -0.21538054 0.069635503 -235.31269 0 368600 -235.31269 -235.31269 0.001724108 -0.0097681615 0.00045670795 0.014483777 -235.31269 0 368700 -235.31269 -235.31269 0.0016729154 0.0035797994 0.00223949 -0.00080054329 -235.31269 0 368800 -235.31269 -235.31269 -0.0029305292 -0.0025476326 -0.0014923209 -0.0047516342 -235.31269 0 368900 -235.31269 -235.31269 0.00058321542 -0.00084980484 -0.004351996 0.0069514471 -235.31269 0 369000 -235.31269 -235.31269 5.4293582e-05 6.0866974e-05 4.7294436e-05 5.4719337e-05 -235.31269 0 369100 -235.31269 -235.31269 -5.3677245e-06 -7.8329421e-06 2.7169388e-06 -1.098717e-05 -235.31269 0 369189 -235.31269 -235.31269 1.9987661e-09 1.9358745e-08 -8.6835919e-09 -4.6788543e-09 -235.31269 0 Loop time of 1.20984 on 1 procs for 1361 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.305799111 -235.312690469 -235.312690469 Force two-norm initial, final = 1.00541 4.68942e-11 Force max component initial, final = 0.878959 4.15255e-11 Final line search alpha, max atom move = 1 4.15255e-11 Iterations, force evaluations = 1361 2721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69222 | 0.69222 | 0.69222 | 0.0 | 57.22 Neigh | 0.34212 | 0.34212 | 0.34212 | 0.0 | 28.28 Comm | 0.046382 | 0.046382 | 0.046382 | 0.0 | 3.83 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.12 Other | | 0.1274 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 945 Dangerous builds = 884 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369189 -235.296 -235.296 174.17802 101.80722 134.27117 286.45568 -235.296 0 369200 -235.29745 -235.29745 -34.32779 -24.355743 -34.730561 -43.897067 -235.29745 0 369300 -235.29792 -235.29792 2.3452044 0.73366211 4.1187946 2.1831566 -235.29792 0 369400 -235.29795 -235.29795 2.6583221 2.5962396 2.3427568 3.03597 -235.29795 0 369500 -235.29796 -235.29796 -0.070482875 -0.08740239 -0.036923974 -0.087122262 -235.29796 0 369600 -235.29796 -235.29796 -0.035654212 -0.034059104 -0.032609065 -0.040294467 -235.29796 0 369700 -235.29796 -235.29796 0.00026773144 0.00028577836 0.0002875338 0.00022988217 -235.29796 0 369800 -235.29796 -235.29796 -3.0977574e-05 -4.1129479e-05 -5.5969442e-05 4.1662008e-06 -235.29796 0 369900 -235.29796 -235.29796 4.769176e-09 6.8266173e-08 -5.5647079e-08 1.6884342e-09 -235.29796 0 369907 -235.29796 -235.29796 -6.1401405e-10 -1.0369454e-08 5.6440618e-09 2.8833499e-09 -235.29796 0 Loop time of 0.606643 on 1 procs for 718 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.295996927 -235.297957424 -235.297957424 Force two-norm initial, final = 0.717804 2.6543e-10 Force max component initial, final = 0.614217 5.25726e-11 Final line search alpha, max atom move = 0.5 2.62863e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44263 | 0.44263 | 0.44263 | 0.0 | 72.96 Neigh | 0.077096 | 0.077096 | 0.077096 | 0.0 | 12.71 Comm | 0.014416 | 0.014416 | 0.014416 | 0.0 | 2.38 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.11 Other | | 0.07167 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369907 -235.27407 -235.27407 174.97805 97.395126 142.11021 285.42883 -235.27407 0 370000 -235.27553 -235.27553 -8.125285 -7.433387 -7.3859006 -9.5565673 -235.27553 0 370100 -235.27558 -235.27558 -3.0155336 -7.172257 -7.2977617 5.4234179 -235.27558 0 370200 -235.27561 -235.27561 7.2509527 8.9399178 8.9739689 3.8389715 -235.27561 0 370300 -235.27576 -235.27576 4.2068216 0.22333654 3.5864973 8.8106308 -235.27576 0 370400 -235.27577 -235.27577 0.01317883 0.18872389 0.044965393 -0.1941528 -235.27577 0 370500 -235.27577 -235.27577 -0.07456942 -0.032957853 -0.058330633 -0.13241977 -235.27577 0 370600 -235.27577 -235.27577 -0.02982285 -0.032099953 -0.0052070045 -0.052161594 -235.27577 0 370700 -235.27577 -235.27577 -0.0020886839 0.0044674097 0.0011092864 -0.011842748 -235.27577 0 370775 -235.27577 -235.27577 0.00073051075 0.002860695 -0.00020374851 -0.00046541426 -235.27577 0 Loop time of 0.945031 on 1 procs for 868 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.274074082 -235.275770005 -235.275770005 Force two-norm initial, final = 0.719762 6.3978e-06 Force max component initial, final = 0.612203 6.13917e-06 Final line search alpha, max atom move = 1 6.13917e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40853 | 0.40853 | 0.40853 | 0.0 | 43.23 Neigh | 0.33384 | 0.33384 | 0.33384 | 0.0 | 35.33 Comm | 0.1203 | 0.1203 | 0.1203 | 0.0 | 12.73 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.0814 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 652 Dangerous builds = 617 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370775 -235.24461 -235.24461 181.13668 93.817994 142.7676 306.82446 -235.24461 0 370800 -235.24646 -235.24646 14.352203 55.617224 -23.496742 10.936128 -235.24646 0 370900 -235.24665 -235.24665 1.1674996 1.5912061 1.1207313 0.79056132 -235.24665 0 371000 -235.24666 -235.24666 -0.1783968 -0.24524099 -0.3865639 0.096614489 -235.24666 0 371100 -235.24666 -235.24666 0.061831118 -0.21800982 0.2115978 0.19190537 -235.24666 0 371196 -235.24666 -235.24666 -0.00027765759 0.0010055558 -0.00047776296 -0.0013607656 -235.24666 0 Loop time of 0.415657 on 1 procs for 421 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.244605204 -235.246656509 -235.246656509 Force two-norm initial, final = 0.75913 5.53293e-06 Force max component initial, final = 0.658286 2.9192e-06 Final line search alpha, max atom move = 1 2.9192e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25974 | 0.25974 | 0.25974 | 0.0 | 62.49 Neigh | 0.065799 | 0.065799 | 0.065799 | 0.0 | 15.83 Comm | 0.038267 | 0.038267 | 0.038267 | 0.0 | 9.21 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.11 Other | | 0.05133 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 130 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 : 371196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371196 -235.21343 -235.21343 210.07808 114.37743 151.90082 363.95599 -235.21343 0 371200 -235.21414 -235.21414 81.251407 182.66812 114.17815 -53.092057 -235.21414 0 371300 -235.2164 -235.2164 -7.2397193 -10.270011 -9.6032459 -1.8459009 -235.2164 0 371400 -235.21653 -235.21653 -9.5890253 -8.5408209 -8.6764537 -11.549801 -235.21653 0 371500 -235.21665 -235.21665 0.033040035 -1.3477631 1.4369342 0.0099490569 -235.21665 0 371600 -235.21665 -235.21665 -0.0064907734 -0.0096077389 0.039607213 -0.049471795 -235.21665 0 371700 -235.21665 -235.21665 -0.0077768026 -0.17454867 0.11348232 0.037735945 -235.21665 0 371800 -235.21665 -235.21665 -0.085304119 -0.096699031 -0.089287799 -0.069925526 -235.21665 0 371900 -235.21665 -235.21665 0.015326783 -0.034574422 0.11048153 -0.029926759 -235.21665 0 372000 -235.21665 -235.21665 0.0036168258 -0.001613891 0.0067251402 0.0057392283 -235.21665 0 372100 -235.21665 -235.21665 9.317896e-05 0.00058101371 -0.00011226272 -0.00018921411 -235.21665 0 372200 -235.21665 -235.21665 7.7033429e-06 5.5056273e-06 1.1711717e-05 5.8926844e-06 -235.21665 0 372254 -235.21665 -235.21665 2.0182544e-09 2.6849677e-09 -4.1222266e-09 7.4920222e-09 -235.21665 0 Loop time of 1.03359 on 1 procs for 1058 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.213426614 -235.216654263 -235.216654263 Force two-norm initial, final = 0.889049 1.86997e-10 Force max component initial, final = 0.781098 3.80397e-11 Final line search alpha, max atom move = 0.5 1.90198e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66436 | 0.66436 | 0.66436 | 0.0 | 64.28 Neigh | 0.20081 | 0.20081 | 0.20081 | 0.0 | 19.43 Comm | 0.042252 | 0.042252 | 0.042252 | 0.0 | 4.09 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.11 Other | | 0.1249 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 388 Dangerous builds = 343 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372254 -235.19106 -235.19106 269.55225 187.32338 173.28182 448.05155 -235.19106 0 372300 -235.19609 -235.19609 12.742058 8.4638706 9.3916938 20.370611 -235.19609 0 372400 -235.19666 -235.19666 -3.8252855 -2.2203672 -8.4874845 -0.76800463 -235.19666 0 372500 -235.19675 -235.19675 -0.33918761 -0.057613845 -0.35242656 -0.60752241 -235.19675 0 372600 -235.19676 -235.19676 0.06904778 -0.068335272 0.25082788 0.024650731 -235.19676 0 372700 -235.19676 -235.19676 -0.0026696697 -0.047352357 0.030875497 0.0084678513 -235.19676 0 372800 -235.19676 -235.19676 0.0023322701 -0.014901893 -0.0044877486 0.026386452 -235.19676 0 372900 -235.19676 -235.19676 -0.015173827 -0.011473994 -0.014663618 -0.019383869 -235.19676 0 372922 -235.19676 -235.19676 -3.3149402e-06 0.00022905167 0.0015523063 -0.0017913028 -235.19676 0 Loop time of 0.606576 on 1 procs for 668 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191060656 -235.196763605 -235.196763605 Force two-norm initial, final = 1.11753 5.41185e-06 Force max component initial, final = 0.961917 3.84512e-06 Final line search alpha, max atom move = 1 3.84512e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39206 | 0.39206 | 0.39206 | 0.0 | 64.63 Neigh | 0.1136 | 0.1136 | 0.1136 | 0.0 | 18.73 Comm | 0.016404 | 0.016404 | 0.016404 | 0.0 | 2.70 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10 Other | | 0.08378 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 269 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372922 -235.1888 -235.1888 273.17879 220.29683 170.68267 428.55688 -235.1888 0 373000 -235.19313 -235.19313 7.1742944 9.0594183 8.9536252 3.5098398 -235.19313 0 373100 -235.19331 -235.19331 0.13342429 6.4615183 1.3583692 -7.4196146 -235.19331 0 373200 -235.19333 -235.19333 -0.063791054 0.71229846 0.31536219 -1.2190338 -235.19333 0 373300 -235.19334 -235.19334 0.44975045 0.27794433 0.37234871 0.6989583 -235.19334 0 373400 -235.19334 -235.19334 0.00073936058 0.00089698497 -0.0025617238 0.0038828206 -235.19334 0 373500 -235.19334 -235.19334 -0.00015424163 0.00046507692 -0.00039353274 -0.00053426908 -235.19334 0 373548 -235.19334 -235.19334 0.0016683114 0.0020088908 0.0017438111 0.0012522323 -235.19334 0 Loop time of 0.317704 on 1 procs for 626 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.188800262 -235.193336449 -235.193336449 Force two-norm initial, final = 1.10726 6.46462e-06 Force max component initial, final = 0.920487 4.31581e-06 Final line search alpha, max atom move = 1 4.31581e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18251 | 0.18251 | 0.18251 | 0.0 | 57.45 Neigh | 0.082194 | 0.082194 | 0.082194 | 0.0 | 25.87 Comm | 0.015948 | 0.015948 | 0.015948 | 0.0 | 5.02 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.19 Other | | 0.03633 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 264 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373548 -235.19361 -235.19361 169.99329 134.67116 132.56097 242.74773 -235.19361 0 373600 -235.19442 -235.19442 -8.8611715 -9.0525714 -9.0173978 -8.5135453 -235.19442 0 373700 -235.19447 -235.19447 -1.8474284 -5.0697145 -4.9429208 4.4703502 -235.19447 0 373800 -235.19457 -235.19457 -0.51487016 -0.75424248 -0.68524743 -0.10512058 -235.19457 0 373900 -235.19459 -235.19459 -0.29359358 -0.19909228 -0.19790363 -0.48378483 -235.19459 0 374000 -235.19459 -235.19459 -0.025828372 -0.055866427 0.10892995 -0.13054864 -235.19459 0 374100 -235.19459 -235.19459 -0.074197602 0.062728416 -0.13666717 -0.14865405 -235.19459 0 374200 -235.19459 -235.19459 -0.024306199 -0.013604252 -0.034686932 -0.024627413 -235.19459 0 374300 -235.19459 -235.19459 -0.018120975 -0.025612463 0.00124079 -0.029991251 -235.19459 0 374314 -235.19459 -235.19459 -0.0055761536 -0.0036908274 -0.0073322577 -0.0057053758 -235.19459 0 Loop time of 0.556696 on 1 procs for 766 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19361259 -235.1945945 -235.1945945 Force two-norm initial, final = 0.664064 3.10631e-05 Force max component initial, final = 0.521596 1.57583e-05 Final line search alpha, max atom move = 1 1.57583e-05 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26755 | 0.26755 | 0.26755 | 0.0 | 48.06 Neigh | 0.17794 | 0.17794 | 0.17794 | 0.0 | 31.96 Comm | 0.024052 | 0.024052 | 0.024052 | 0.0 | 4.32 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.15 Other | | 0.08618 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 495 Dangerous builds = 459 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374314 -235.19493 -235.19493 123.02852 96.630901 96.72956 175.72509 -235.19493 0 374400 -235.19533 -235.19533 -2.6195077 -6.7074582 -6.4872763 5.3362114 -235.19533 0 374500 -235.19541 -235.19541 0.13786764 0.22535147 0.19087443 -0.0026229944 -235.19541 0 374600 -235.19541 -235.19541 0.076341401 0.085209674 0.12903972 0.014774809 -235.19541 0 374700 -235.19541 -235.19541 0.052676279 -0.0035501813 0.020841681 0.14073734 -235.19541 0 374800 -235.19541 -235.19541 0.029905434 -0.011251335 0.04508973 0.055877906 -235.19541 0 374900 -235.19541 -235.19541 0.10722716 0.093886972 0.20171964 0.026074886 -235.19541 0 375000 -235.19541 -235.19541 0.013888823 0.029189345 0.017574863 -0.0050977399 -235.19541 0 375100 -235.19541 -235.19541 0.0024499651 0.00075276951 -0.00090581224 0.007502938 -235.19541 0 375200 -235.19541 -235.19541 0.025299699 0.021483242 0.027492035 0.02692382 -235.19541 0 375292 -235.19541 -235.19541 0.0021284214 -0.004305213 0.0055687588 0.0051217185 -235.19541 0 Loop time of 0.703603 on 1 procs for 978 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194926979 -235.195414563 -235.195414563 Force two-norm initial, final = 0.480673 2.28931e-05 Force max component initial, final = 0.377672 1.19702e-05 Final line search alpha, max atom move = 1 1.19702e-05 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4978 | 0.4978 | 0.4978 | 0.0 | 70.75 Neigh | 0.080425 | 0.080425 | 0.080425 | 0.0 | 11.43 Comm | 0.044544 | 0.044544 | 0.044544 | 0.0 | 6.33 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.13 Other | | 0.07975 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 262 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375292 -235.19551 -235.19551 72.119286 55.374529 56.263016 104.72031 -235.19551 0 375300 -235.19555 -235.19555 -21.685058 -21.471889 -21.419438 -22.163847 -235.19555 0 375400 -235.19567 -235.19567 -0.39933205 -0.62572089 -0.18308718 -0.3891881 -235.19567 0 375500 -235.19568 -235.19568 0.00078112474 -0.0091372543 0.012332049 -0.00085142069 -235.19568 0 375600 -235.19568 -235.19568 0.0039812882 0.0071186071 0.00039457623 0.0044306812 -235.19568 0 375700 -235.19568 -235.19568 0.0021113754 -0.00013942301 0.0036642061 0.0028093431 -235.19568 0 375800 -235.19568 -235.19568 2.3741729e-07 -2.3119182e-08 -7.0100027e-07 1.4363713e-06 -235.19568 0 375811 -235.19568 -235.19568 1.4564063e-07 1.9896827e-08 2.2401053e-07 1.9301454e-07 -235.19568 0 Loop time of 0.291739 on 1 procs for 519 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195506325 -235.195677027 -235.195677027 Force two-norm initial, final = 0.283214 1.2726e-09 Force max component initial, final = 0.225103 4.81566e-10 Final line search alpha, max atom move = 0.5 2.40783e-10 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19952 | 0.19952 | 0.19952 | 0.0 | 68.39 Neigh | 0.027128 | 0.027128 | 0.027128 | 0.0 | 9.30 Comm | 0.040962 | 0.040962 | 0.040962 | 0.0 | 14.04 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.15 Other | | 0.02359 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 70 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 : 375811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375811 -235.19572 -235.19572 28.967089 22.300795 22.467079 42.133392 -235.19572 0 375900 -235.19575 -235.19575 -0.22662648 -0.089750546 -0.2926232 -0.29750569 -235.19575 0 376000 -235.19575 -235.19575 0.343937 0.37382055 0.45012508 0.20786535 -235.19575 0 376100 -235.19575 -235.19575 -0.00089872374 -0.081049537 0.029028663 0.049324702 -235.19575 0 376200 -235.19575 -235.19575 -0.019306032 -0.06012583 -0.00092345102 0.0031311844 -235.19575 0 376300 -235.19575 -235.19575 -0.029115058 -0.040334636 -0.028026471 -0.018984067 -235.19575 0 376400 -235.19575 -235.19575 -0.009782452 -0.014304641 -0.0054031638 -0.0096395516 -235.19575 0 376500 -235.19575 -235.19575 -0.0028953033 -0.0022240714 -0.001655983 -0.0048058556 -235.19575 0 376532 -235.19575 -235.19575 3.3965996e-05 6.8582309e-05 5.3787215e-05 -2.0471538e-05 -235.19575 0 Loop time of 0.278749 on 1 procs for 721 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195717949 -235.195746077 -235.195746077 Force two-norm initial, final = 0.11385 8.81675e-07 Force max component initial, final = 0.0905766 2.05966e-07 Final line search alpha, max atom move = 0.5 1.02983e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21785 | 0.21785 | 0.21785 | 0.0 | 78.15 Neigh | 0.01316 | 0.01316 | 0.01316 | 0.0 | 4.72 Comm | 0.011403 | 0.011403 | 0.011403 | 0.0 | 4.09 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.22 Other | | 0.0356 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 50 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 : 376532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376532 -235.1957 -235.1957 -15.541521 -12.001273 -12.08554 -22.53775 -235.1957 0 376600 -235.19571 -235.19571 0.082080588 0.17721101 -0.2819236 0.35095435 -235.19571 0 376700 -235.19571 -235.19571 0.0368267 -0.048363056 0.0178252 0.14101796 -235.19571 0 376800 -235.19571 -235.19571 0.0068735913 -0.0047370929 0.016593998 0.008763869 -235.19571 0 376900 -235.19571 -235.19571 -0.014174863 -0.0062327637 -0.013117934 -0.02317389 -235.19571 0 377000 -235.19571 -235.19571 -5.4079535e-05 9.8871478e-07 -0.00028938537 0.00012615805 -235.19571 0 377100 -235.19571 -235.19571 -4.4047819e-06 -5.1601803e-05 4.7038928e-05 -8.6514703e-06 -235.19571 0 377171 -235.19571 -235.19571 4.7284476e-05 4.8879124e-05 5.1324491e-05 4.1649815e-05 -235.19571 0 Loop time of 0.456332 on 1 procs for 639 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195699887 -235.195707889 -235.195707889 Force two-norm initial, final = 0.061024 1.77465e-07 Force max component initial, final = 0.0484525 1.10337e-07 Final line search alpha, max atom move = 1 1.10337e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37657 | 0.37657 | 0.37657 | 0.0 | 82.52 Neigh | 0.0041463 | 0.0041463 | 0.0041463 | 0.0 | 0.91 Comm | 0.025834 | 0.025834 | 0.025834 | 0.0 | 5.66 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.12 Other | | 0.04913 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 22 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 : 377171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377171 -235.19543 -235.19543 -59.344857 -46.132329 -46.285324 -85.61692 -235.19543 0 377200 -235.19548 -235.19548 9.312755 5.8056075 5.9962011 16.136456 -235.19548 0 377300 -235.19554 -235.19554 2.2309229 1.5939626 1.8037129 3.2950933 -235.19554 0 377400 -235.19555 -235.19555 -0.89655326 -1.4040005 0.46303626 -1.7486955 -235.19555 0 377500 -235.19555 -235.19555 0.023478053 0.060680783 -0.08043479 0.090188166 -235.19555 0 377600 -235.19555 -235.19555 0.036012515 0.014174064 0.029288944 0.064574538 -235.19555 0 377664 -235.19555 -235.19555 0.0030689398 0.0024952098 0.0061011499 0.00061045979 -235.19555 0 Loop time of 0.405059 on 1 procs for 493 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195431357 -235.195546318 -235.195546318 Force two-norm initial, final = 0.232619 1.43867e-05 Force max component initial, final = 0.184059 1.31153e-05 Final line search alpha, max atom move = 1 1.31153e-05 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2113 | 0.2113 | 0.2113 | 0.0 | 52.16 Neigh | 0.10923 | 0.10923 | 0.10923 | 0.0 | 26.97 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 6.24 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.11 Other | | 0.05871 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 262 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377664 -235.19454 -235.19454 -107.0425 -85.199837 -84.845495 -151.08217 -235.19454 0 377700 -235.1947 -235.1947 -13.304005 -12.310946 -12.321955 -15.279113 -235.1947 0 377800 -235.19481 -235.19481 -2.2307191 -6.0689546 -5.8328699 5.2096673 -235.19481 0 377900 -235.19488 -235.19488 1.5569482 -2.7616388 2.1309634 5.3015199 -235.19488 0 378000 -235.1949 -235.1949 0.16731351 0.25737866 -0.026774192 0.27133605 -235.1949 0 378100 -235.1949 -235.1949 -0.083960243 0.02924803 -0.13781556 -0.1433132 -235.1949 0 378200 -235.1949 -235.1949 -0.070212 -0.0032183906 -0.095468481 -0.11194913 -235.1949 0 378300 -235.1949 -235.1949 -0.043014866 0.0022180746 -0.061414246 -0.069848425 -235.1949 0 378400 -235.1949 -235.1949 -0.11340494 -0.12996416 -0.093475771 -0.11677488 -235.1949 0 378500 -235.1949 -235.1949 0.00036380592 7.9910063e-05 0.00042922792 0.00058227977 -235.1949 0 378600 -235.1949 -235.1949 3.0123739e-06 2.1992658e-05 -1.9176738e-06 -1.1037862e-05 -235.1949 0 378615 -235.1949 -235.1949 -3.7658792e-05 -3.1358996e-05 -4.2639302e-05 -3.8978078e-05 -235.1949 0 Loop time of 0.526597 on 1 procs for 951 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194542124 -235.194897099 -235.194897099 Force two-norm initial, final = 0.41677 1.43994e-07 Force max component initial, final = 0.324772 9.16475e-08 Final line search alpha, max atom move = 1 9.16475e-08 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32494 | 0.32494 | 0.32494 | 0.0 | 61.71 Neigh | 0.11463 | 0.11463 | 0.11463 | 0.0 | 21.77 Comm | 0.02664 | 0.02664 | 0.02664 | 0.0 | 5.06 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.18 Other | | 0.05928 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 480 Dangerous builds = 461 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378615 -235.19297 -235.19297 -156.53384 -127.36717 -124.22035 -218.01401 -235.19297 0 378700 -235.19346 -235.19346 -6.2344992 -0.25633179 -0.53876637 -17.908399 -235.19346 0 378800 -235.19359 -235.19359 7.8085083 5.0949542 5.1827819 13.147789 -235.19359 0 378900 -235.19364 -235.19364 -5.6726351 -7.4136266 -7.3072108 -2.297068 -235.19364 0 379000 -235.19373 -235.19373 2.9576486 -4.5135048 8.6943611 4.6920894 -235.19373 0 379100 -235.19375 -235.19375 0.061781072 0.00064197594 -0.00727081 0.19197205 -235.19375 0 379200 -235.19375 -235.19375 0.17833212 0.43905044 -0.18041907 0.27636499 -235.19375 0 379300 -235.19375 -235.19375 0.069301441 0.049260992 0.15211749 0.0065258422 -235.19375 0 379400 -235.19375 -235.19375 0.084345742 0.060820353 0.071980506 0.12023637 -235.19375 0 379500 -235.19375 -235.19375 0.020483382 0.036085251 0.0060935504 0.019271344 -235.19375 0 379600 -235.19375 -235.19375 0.0020921747 -0.0044201414 -0.00075571348 0.011452379 -235.19375 0 379700 -235.19375 -235.19375 0.00013325963 0.00043201343 0.00036781314 -0.00040004768 -235.19375 0 379800 -235.19375 -235.19375 -0.00033882837 -0.00032375238 -0.00030884405 -0.00038388867 -235.19375 0 379900 -235.19375 -235.19375 1.8669089e-06 -4.1742635e-06 -2.3069229e-06 1.2081913e-05 -235.19375 0 380000 -235.19375 -235.19375 6.8412519e-07 1.237022e-06 1.4378112e-06 -6.2245765e-07 -235.19375 0 380024 -235.19375 -235.19375 9.2627785e-09 -9.3083736e-09 3.2804644e-08 4.2920648e-09 -235.19375 0 Loop time of 1.3524 on 1 procs for 1409 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192971263 -235.193746856 -235.193746856 Force two-norm initial, final = 0.607225 2.81264e-10 Force max component initial, final = 0.468586 7.04948e-11 Final line search alpha, max atom move = 0.5 3.52474e-11 Iterations, force evaluations = 1409 2817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79898 | 0.79898 | 0.79898 | 0.0 | 59.08 Neigh | 0.35072 | 0.35072 | 0.35072 | 0.0 | 25.93 Comm | 0.069424 | 0.069424 | 0.069424 | 0.0 | 5.13 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.017012 | 0.017012 | 0.017012 | 0.0 | 1.26 Other | | 0.116 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 726 Dangerous builds = 705 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380024 -235.19201 -235.19201 -211.41781 -172.62209 -154.60065 -307.03068 -235.19201 0 380100 -235.19321 -235.19321 -12.4536 -29.827398 -26.97409 19.440687 -235.19321 0 380200 -235.19371 -235.19371 12.922574 17.874932 17.047616 3.8451751 -235.19371 0 380300 -235.19389 -235.19389 -10.570383 -9.3997754 -9.5805713 -12.730803 -235.19389 0 380400 -235.19411 -235.19411 -8.2726855 -14.175263 -13.181499 2.538705 -235.19411 0 380500 -235.19422 -235.19422 -1.1504527 -2.9593269 -2.6828217 2.1907905 -235.19422 0 380600 -235.19424 -235.19424 -0.35796211 -0.51119067 -0.36512903 -0.19756664 -235.19424 0 380700 -235.19424 -235.19424 -0.075207208 0.036743729 0.16939036 -0.43175571 -235.19424 0 380800 -235.19424 -235.19424 -0.0025911963 -0.024622812 0.013226681 0.0036225415 -235.19424 0 380900 -235.19424 -235.19424 -5.116823e-05 0.0003234093 4.9420716e-05 -0.00052633471 -235.19424 0 380987 -235.19424 -235.19424 2.7509889e-06 8.3136597e-06 -7.0415206e-06 6.9808277e-06 -235.19424 0 Loop time of 1.0688 on 1 procs for 963 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192008658 -235.194241011 -235.194241011 Force two-norm initial, final = 0.830905 7.20771e-08 Force max component initial, final = 0.659774 1.78611e-08 Final line search alpha, max atom move = 1 1.78611e-08 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53902 | 0.53902 | 0.53902 | 0.0 | 50.43 Neigh | 0.36344 | 0.36344 | 0.36344 | 0.0 | 34.00 Comm | 0.067457 | 0.067457 | 0.067457 | 0.0 | 6.31 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.08 Other | | 0.09784 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 743 Dangerous builds = 648 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380987 -235.20327 -235.20327 -269.6497 -208.96266 -171.63524 -428.35119 -235.20327 0 381000 -235.20431 -235.20431 -30.34435 4.2170958 -0.38967753 -94.860469 -235.20431 0 381100 -235.20713 -235.20713 31.841495 16.724926 20.109496 58.690062 -235.20713 0 381200 -235.20801 -235.20801 -22.270116 -28.262931 -26.807195 -11.740221 -235.20801 0 381300 -235.20834 -235.20834 -5.3641205 0.91514144 -0.45930986 -16.548193 -235.20834 0 381400 -235.20871 -235.20871 6.6086976 9.216093 8.6069789 2.0030207 -235.20871 0 381500 -235.20875 -235.20875 -4.9857962 -4.2650469 -4.4108221 -6.2815196 -235.20875 0 381600 -235.20879 -235.20879 0.2606639 -5.6784647 -4.381633 10.842089 -235.20879 0 381700 -235.20903 -235.20903 -0.61897195 -3.6252645 -1.9117896 3.6801382 -235.20903 0 381800 -235.20904 -235.20904 0.21248647 0.41029905 0.38739622 -0.16023585 -235.20904 0 381900 -235.20904 -235.20904 -0.076648415 -0.1400243 -0.2788613 0.18894036 -235.20904 0 382000 -235.20904 -235.20904 -0.11256622 -0.11376602 -0.12653697 -0.097395674 -235.20904 0 382100 -235.20904 -235.20904 0.00030779757 -0.00089239953 -0.004819764 0.0066355562 -235.20904 0 382200 -235.20904 -235.20904 -0.0028225688 -0.0021415068 -0.0025034942 -0.0038227054 -235.20904 0 382274 -235.20904 -235.20904 -0.00085464092 -0.00075043153 -0.00067725119 -0.00113624 -235.20904 0 Loop time of 1.30561 on 1 procs for 1287 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203269604 -235.209043772 -235.209043772 Force two-norm initial, final = 1.09695 3.28193e-06 Force max component initial, final = 0.920172 2.44122e-06 Final line search alpha, max atom move = 1 2.44122e-06 Iterations, force evaluations = 1287 2573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62221 | 0.62221 | 0.62221 | 0.0 | 47.66 Neigh | 0.46238 | 0.46238 | 0.46238 | 0.0 | 35.41 Comm | 0.054178 | 0.054178 | 0.054178 | 0.0 | 4.15 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.11 Other | | 0.1652 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1123 Dangerous builds = 991 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382274 -235.23332 -235.23332 -230.17128 -146.23262 -159.74615 -384.53506 -235.23332 0 382300 -235.23464 -235.23464 47.69038 64.608638 61.613032 16.849469 -235.23464 0 382400 -235.23621 -235.23621 -27.735027 -25.136123 -25.438749 -32.630208 -235.23621 0 382500 -235.23663 -235.23663 -6.5123498 -15.149017 -13.802185 9.4141518 -235.23663 0 382600 -235.2368 -235.2368 6.6672565 10.108829 9.5523219 0.34061822 -235.2368 0 382700 -235.2372 -235.2372 -4.7568114 -11.202366 -10.936773 7.8687053 -235.2372 0 382800 -235.23724 -235.23724 3.6977059 5.1502481 0.97468343 4.9681862 -235.23724 0 382900 -235.23725 -235.23725 -0.38645944 0.034258265 -0.63063614 -0.56300044 -235.23725 0 383000 -235.23725 -235.23725 -0.44393354 -0.67705512 -0.39262271 -0.26212279 -235.23725 0 383100 -235.23725 -235.23725 0.07261049 0.05324415 0.074316911 0.090270409 -235.23725 0 383200 -235.23725 -235.23725 -0.031039352 -0.030970452 -0.038327411 -0.023820191 -235.23725 0 383226 -235.23725 -235.23725 -0.011291127 -0.012429457 -0.0075335522 -0.01391037 -235.23725 0 Loop time of 0.837945 on 1 procs for 952 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.233324323 -235.237247796 -235.237247796 Force two-norm initial, final = 0.955414 4.37937e-05 Force max component initial, final = 0.825661 2.98726e-05 Final line search alpha, max atom move = 1 2.98726e-05 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43286 | 0.43286 | 0.43286 | 0.0 | 51.66 Neigh | 0.26129 | 0.26129 | 0.26129 | 0.0 | 31.18 Comm | 0.062788 | 0.062788 | 0.062788 | 0.0 | 7.49 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.13 Other | | 0.07973 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 748 Dangerous builds = 666 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383226 -235.26535 -235.26535 -190.67781 -108.25894 -149.33256 -314.44192 -235.26535 0 383300 -235.26668 -235.26668 18.974092 27.25356 26.869068 2.7996487 -235.26668 0 383400 -235.26711 -235.26711 -13.90004 -12.32708 -12.333416 -17.039624 -235.26711 0 383500 -235.26726 -235.26726 -4.4535856 -10.25265 -10.145166 7.0370589 -235.26726 0 383600 -235.26749 -235.26749 -5.6863892 -14.083214 -14.915982 11.940029 -235.26749 0 383700 -235.26757 -235.26757 0.017731509 1.0257457 3.7695769 -4.7421281 -235.26757 0 383800 -235.26759 -235.26759 0.86967026 1.251891 0.72531059 0.63180916 -235.26759 0 383900 -235.26759 -235.26759 0.078651467 -0.00020833101 0.143965 0.092197729 -235.26759 0 384000 -235.26759 -235.26759 0.083815177 0.067204516 0.1528571 0.031383917 -235.26759 0 384100 -235.26759 -235.26759 0.0057737917 0.0061536741 0.02013695 -0.0089692485 -235.26759 0 384200 -235.26759 -235.26759 0.0024707346 0.011896662 0.0022896729 -0.0067741306 -235.26759 0 384300 -235.26759 -235.26759 0.00033820574 0.0016792229 -0.0007864552 0.00012184949 -235.26759 0 384400 -235.26759 -235.26759 0.00057843736 0.0028030774 0.00076864264 -0.0018364079 -235.26759 0 384500 -235.26759 -235.26759 0.00023125339 0.00026369244 0.00011963974 0.00031042799 -235.26759 0 384600 -235.26759 -235.26759 1.5549758e-05 1.1551337e-05 2.0698357e-05 1.4399579e-05 -235.26759 0 384640 -235.26759 -235.26759 4.9274096e-08 -5.5721079e-07 5.0395217e-07 2.0108091e-07 -235.26759 0 Loop time of 1.17908 on 1 procs for 1414 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.26535146 -235.267587023 -235.267587023 Force two-norm initial, final = 0.787902 3.285e-09 Force max component initial, final = 0.674898 1.19527e-09 Final line search alpha, max atom move = 0.5 5.97636e-10 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57761 | 0.57761 | 0.57761 | 0.0 | 48.99 Neigh | 0.30213 | 0.30213 | 0.30213 | 0.0 | 25.62 Comm | 0.14378 | 0.14378 | 0.14378 | 0.0 | 12.19 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0053241 | 0.0053241 | 0.0053241 | 0.0 | 0.45 Other | | 0.15 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 809 Dangerous builds = 770 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384640 -235.29053 -235.29053 -173.56256 -99.882819 -147.41898 -273.38589 -235.29053 0 384700 -235.29197 -235.29197 -7.0262007 -7.1899793 -7.2008842 -6.6877384 -235.29197 0 384800 -235.2921 -235.2921 -2.7557324 -6.7734826 -5.0031293 3.5094146 -235.2921 0 384900 -235.29212 -235.29212 -0.17638682 -0.074367688 -0.16523001 -0.28956276 -235.29212 0 385000 -235.29212 -235.29212 -0.14620503 -0.22138678 -0.24236882 0.025140512 -235.29212 0 385100 -235.29212 -235.29212 0.03849307 0.059453983 0.019039722 0.036985505 -235.29212 0 385200 -235.29212 -235.29212 -0.033078696 -0.046346907 -0.035334353 -0.017554827 -235.29212 0 385300 -235.29212 -235.29212 0.017294213 0.011850054 0.019768079 0.020264507 -235.29212 0 385400 -235.29212 -235.29212 0.0014819594 0.0014367703 0.0015243108 0.0014847971 -235.29212 0 385460 -235.29212 -235.29212 -1.752656e-05 3.9864946e-05 6.5188418e-05 -0.00015763304 -235.29212 0 Loop time of 0.386176 on 1 procs for 820 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.290530057 -235.292121907 -235.292121907 Force two-norm initial, final = 0.703832 3.79575e-07 Force max component initial, final = 0.586597 3.38256e-07 Final line search alpha, max atom move = 1 3.38256e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2619 | 0.2619 | 0.2619 | 0.0 | 67.82 Neigh | 0.058965 | 0.058965 | 0.058965 | 0.0 | 15.27 Comm | 0.018297 | 0.018297 | 0.018297 | 0.0 | 4.74 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.04 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.19 Other | | 0.04613 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 234 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385460 -235.30739 -235.30739 -161.3981 -95.40169 -137.22587 -251.56674 -235.30739 0 385500 -235.30855 -235.30855 -14.932845 -16.613252 -17.139722 -11.04556 -235.30855 0 385600 -235.30865 -235.30865 -3.895695 -0.34350748 0.58898831 -11.932566 -235.30865 0 385700 -235.3087 -235.3087 7.2728443 5.1885893 4.6700903 11.959853 -235.3087 0 385800 -235.30874 -235.30874 -4.8123337 -6.0122887 -6.3618428 -2.0628696 -235.30874 0 385900 -235.30884 -235.30884 -1.2029078 -0.90919077 -0.83824973 -1.8612828 -235.30884 0 386000 -235.30891 -235.30891 -2.0804929 -1.3394233 -0.84435694 -4.0576984 -235.30891 0 386100 -235.30892 -235.30892 0.31629107 0.36805932 0.40361354 0.17720034 -235.30892 0 386200 -235.30892 -235.30892 -0.01628199 -0.005156292 -0.0094542935 -0.034235384 -235.30892 0 386300 -235.30892 -235.30892 -0.0001849958 -0.0028185498 0.0022987544 -3.5191966e-05 -235.30892 0 386400 -235.30892 -235.30892 -0.0065983984 -0.0073547861 -0.0049301368 -0.0075102723 -235.30892 0 386500 -235.30892 -235.30892 6.8614695e-05 -0.0012023847 0.0011531833 0.00025504551 -235.30892 0 386504 -235.30892 -235.30892 0.0021054292 0.0017197018 0.0025318789 0.0020647068 -235.30892 0 Loop time of 0.689899 on 1 procs for 1044 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30739321 -235.308919714 -235.308919714 Force two-norm initial, final = 0.651173 8.00066e-06 Force max component initial, final = 0.539622 5.43017e-06 Final line search alpha, max atom move = 1 5.43017e-06 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35509 | 0.35509 | 0.35509 | 0.0 | 51.47 Neigh | 0.2208 | 0.2208 | 0.2208 | 0.0 | 32.00 Comm | 0.035585 | 0.035585 | 0.035585 | 0.0 | 5.16 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.013252 | 0.013252 | 0.013252 | 0.0 | 1.92 Other | | 0.06498 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 828 Dangerous builds = 740 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386504 -235.31823 -235.31823 -155.26149 -87.288085 -125.09213 -253.40425 -235.31823 0 386600 -235.31953 -235.31953 -27.894553 -25.213329 -24.400389 -34.069942 -235.31953 0 386700 -235.32004 -235.32004 -8.0282787 -16.419357 -20.532672 12.867193 -235.32004 0 386800 -235.32029 -235.32029 12.047243 15.067683 16.679096 4.39495 -235.32029 0 386900 -235.32066 -235.32066 -6.2332122 -7.731583 -8.6129036 -2.35515 -235.32066 0 387000 -235.32069 -235.32069 -1.9793747 -0.45913115 0.36986942 -5.8488624 -235.32069 0 387100 -235.32088 -235.32088 -1.4287617 -3.3779678 -4.551721 3.6434038 -235.32088 0 387200 -235.32094 -235.32094 0.55189323 0.54255282 0.56371683 0.54941004 -235.32094 0 387300 -235.32094 -235.32094 0.37502235 0.56671958 0.51666384 0.041683629 -235.32094 0 387400 -235.32094 -235.32094 -0.00043230618 -0.018949383 0.0088437387 0.008808726 -235.32094 0 387500 -235.32094 -235.32094 0.00012289483 0.00045506003 -5.5381417e-05 -3.0994117e-05 -235.32094 0 387556 -235.32094 -235.32094 -5.1395076e-07 -1.6201946e-05 -3.2737492e-06 1.7933843e-05 -235.32094 0 Loop time of 0.631259 on 1 procs for 1052 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 = -235.318232728 -235.320941034 -235.320941034 Force two-norm initial, final = 0.63867 7.30052e-08 Force max component initial, final = 0.5434 3.84642e-08 Final line search alpha, max atom move = 1 3.84642e-08 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29416 | 0.29416 | 0.29416 | 0.0 | 46.60 Neigh | 0.23864 | 0.23864 | 0.23864 | 0.0 | 37.80 Comm | 0.037866 | 0.037866 | 0.037866 | 0.0 | 6.00 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.15 Other | | 0.05947 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 1074 Dangerous builds = 954 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387556 -235.33312 -235.33312 -185.55705 -92.196653 -140.20941 -324.26508 -235.33312 0 387600 -235.3409 -235.3409 7.1830422 -5.6370745 12.090429 15.095772 -235.3409 0 387700 -235.34098 -235.34098 -7.4079534 -8.6413687 -9.9956462 -3.5868455 -235.34098 0 387800 -235.34106 -235.34106 -3.83942 -1.4506236 0.86452989 -10.932166 -235.34106 0 387900 -235.34112 -235.34112 4.824313 3.7807138 2.8144482 7.877777 -235.34112 0 388000 -235.34148 -235.34148 6.2508515 6.9878544 7.8531836 3.9115165 -235.34148 0 388100 -235.34168 -235.34168 -3.0690224 -5.6167249 -9.070435 5.4800927 -235.34168 0 388200 -235.34173 -235.34173 -1.2770131 -0.50265841 -1.6917269 -1.6366539 -235.34173 0 388300 -235.34174 -235.34174 -0.00061964535 0.012153991 0.0065457897 -0.020558717 -235.34174 0 388400 -235.34174 -235.34174 -0.002508242 -0.0021003574 -0.0095055429 0.0040811744 -235.34174 0 388500 -235.34174 -235.34174 -0.0001179201 -0.00031220445 -0.00021171915 0.00017016331 -235.34174 0 388600 -235.34174 -235.34174 -2.2916533e-05 -2.7693831e-05 -1.9901058e-05 -2.1154711e-05 -235.34174 0 388619 -235.34174 -235.34174 9.2223413e-07 -8.2302658e-07 -4.6297154e-07 4.0527005e-06 -235.34174 0 Loop time of 0.757214 on 1 procs for 1063 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.333124011 -235.341737344 -235.341737344 Force two-norm initial, final = 0.792459 1.59511e-08 Force max component initial, final = 0.695061 8.68931e-09 Final line search alpha, max atom move = 0.5 4.34465e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36178 | 0.36178 | 0.36178 | 0.0 | 47.78 Neigh | 0.26641 | 0.26641 | 0.26641 | 0.0 | 35.18 Comm | 0.069895 | 0.069895 | 0.069895 | 0.0 | 9.23 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.12 Other | | 0.05798 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 867 Dangerous builds = 744 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388619 -235.36649 -235.36649 -103.68084 -51.974772 -42.518081 -216.54966 -235.36649 0 388700 -235.36933 -235.36933 10.624622 9.1003398 7.4850336 15.288494 -235.36933 0 388800 -235.36938 -235.36938 -6.9994499 -8.2155123 -9.7252715 -3.0575658 -235.36938 0 388900 -235.36953 -235.36953 2.3064058 2.3032633 1.4688276 3.1471266 -235.36953 0 389000 -235.36958 -235.36958 0.60096145 0.36688226 2.1446155 -0.70861344 -235.36958 0 389100 -235.36958 -235.36958 0.043608032 0.046637294 0.070746418 0.013440385 -235.36958 0 389200 -235.36958 -235.36958 0.0093013269 0.01121032 -0.0095774491 0.02627111 -235.36958 0 389300 -235.36958 -235.36958 0.027309143 0.026046404 0.031651616 0.02422941 -235.36958 0 389378 -235.36958 -235.36958 0.0004002046 0.0029865766 0.0027181196 -0.0045040824 -235.36958 0 Loop time of 0.452698 on 1 procs for 759 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.366488969 -235.369579528 -235.369579528 Force two-norm initial, final = 0.497528 1.31405e-05 Force max component initial, final = 0.46384 9.65018e-06 Final line search alpha, max atom move = 1 9.65018e-06 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23604 | 0.23604 | 0.23604 | 0.0 | 52.14 Neigh | 0.15438 | 0.15438 | 0.15438 | 0.0 | 34.10 Comm | 0.021312 | 0.021312 | 0.021312 | 0.0 | 4.71 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.14 Other | | 0.04021 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 500 Dangerous builds = 435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389378 -235.38581 -235.38581 15.201205 8.5454519 46.991602 -9.9334376 -235.38581 0 389400 -235.38588 -235.38588 -6.0566999 -5.4324141 -4.9396602 -7.7980254 -235.38588 0 389500 -235.38591 -235.38591 -0.022824629 0.02623419 0.059424619 -0.1541327 -235.38591 0 389600 -235.38591 -235.38591 0.013269015 -0.004298919 -0.018329573 0.062435537 -235.38591 0 389700 -235.38591 -235.38591 -0.0017798068 0.0004284548 0.0020956429 -0.007863518 -235.38591 0 389763 -235.38591 -235.38591 -5.7701566e-05 -0.00010077976 0.0004079164 -0.00048024134 -235.38591 0 Loop time of 0.153358 on 1 procs for 385 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.38581157 -235.385911809 -235.385911809 Force two-norm initial, final = 0.107101 2.8968e-06 Force max component initial, final = 0.100627 1.02853e-06 Final line search alpha, max atom move = 0.5 5.14265e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10034 | 0.10034 | 0.10034 | 0.0 | 65.43 Neigh | 0.025607 | 0.025607 | 0.025607 | 0.0 | 16.70 Comm | 0.0077796 | 0.0077796 | 0.0077796 | 0.0 | 5.07 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.04 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.21 Other | | 0.01925 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 130 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 : 389763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389763 -235.38667 -235.38667 111.30815 60.711366 102.48678 170.72632 -235.38667 0 389800 -235.3875 -235.3875 11.131957 13.817316 15.204774 4.3737816 -235.3875 0 389900 -235.38759 -235.38759 -0.47071398 -0.063654056 -0.85929804 -0.48918985 -235.38759 0 390000 -235.38759 -235.38759 0.017985578 -0.012890128 0.066999434 -0.00015257173 -235.38759 0 390100 -235.38759 -235.38759 0.018670639 0.023870353 0.022797929 0.0093436361 -235.38759 0 390200 -235.38759 -235.38759 -0.00037523112 0.00036064984 -0.0014298308 -5.6512447e-05 -235.38759 0 390300 -235.38759 -235.38759 -0.00070559623 -0.00068054372 -0.00043506064 -0.0010011843 -235.38759 0 390400 -235.38759 -235.38759 -2.8001612e-05 0.00023869666 -0.00016618197 -0.00015651952 -235.38759 0 390478 -235.38759 -235.38759 -6.4804385e-07 -4.9696181e-07 -6.0871127e-07 -8.3845847e-07 -235.38759 0 Loop time of 0.269535 on 1 procs for 715 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.386668849 -235.387587626 -235.387587626 Force two-norm initial, final = 0.449831 8.16804e-09 Force max component initial, final = 0.365605 2.66138e-09 Final line search alpha, max atom move = 1 2.66138e-09 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18887 | 0.18887 | 0.18887 | 0.0 | 70.07 Neigh | 0.031098 | 0.031098 | 0.031098 | 0.0 | 11.54 Comm | 0.013043 | 0.013043 | 0.013043 | 0.0 | 4.84 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.05 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.22 Other | | 0.0358 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 145 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 : 390478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390478 -235.37904 -235.37904 176.22343 100.76009 126.31574 301.59448 -235.37904 0 390500 -235.38205 -235.38205 8.6835136 8.233194 7.9210783 9.8962684 -235.38205 0 390600 -235.38239 -235.38239 2.4303821 5.1230987 5.7944852 -3.6264377 -235.38239 0 390700 -235.38244 -235.38244 -0.18020732 -0.087779983 0.056219007 -0.509061 -235.38244 0 390800 -235.38244 -235.38244 0.19071967 -0.033664418 0.29339284 0.31243058 -235.38244 0 390900 -235.38244 -235.38244 -0.059551441 -0.053826011 -0.055033045 -0.069795267 -235.38244 0 391000 -235.38244 -235.38244 0.0090555221 0.017347628 0.022315477 -0.012496538 -235.38244 0 391100 -235.38244 -235.38244 0.035876922 0.010419896 -0.01565015 0.11286102 -235.38244 0 391200 -235.38244 -235.38244 -0.00042251468 -0.0010547555 0.00020694454 -0.0004197331 -235.38244 0 391287 -235.38244 -235.38244 0.0099196278 0.0097590604 0.0091346833 0.01086514 -235.38244 0 Loop time of 0.315124 on 1 procs for 809 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 = -235.379041955 -235.382440364 -235.382440364 Force two-norm initial, final = 0.742855 3.69573e-05 Force max component initial, final = 0.645998 2.32691e-05 Final line search alpha, max atom move = 1 2.32691e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20865 | 0.20865 | 0.20865 | 0.0 | 66.21 Neigh | 0.049783 | 0.049783 | 0.049783 | 0.0 | 15.80 Comm | 0.015907 | 0.015907 | 0.015907 | 0.0 | 5.05 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.04 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.20 Other | | 0.04001 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 238 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391287 -235.37242 -235.37242 173.77556 97.000981 127.2247 297.10101 -235.37242 0 391300 -235.3747 -235.3747 20.466153 19.066097 18.494385 23.837978 -235.3747 0 391400 -235.37524 -235.37524 0.44091258 0.41307807 1.1717527 -0.26209298 -235.37524 0 391500 -235.37528 -235.37528 -2.0830819 -2.0180057 -2.598933 -1.632307 -235.37528 0 391600 -235.37528 -235.37528 -0.33087049 -0.32959408 -0.38410495 -0.27891243 -235.37528 0 391700 -235.37528 -235.37528 -0.0011203148 -0.0024529181 -2.8508833e-05 -0.00087951734 -235.37528 0 391708 -235.37528 -235.37528 -0.015924609 -0.018510949 -0.024347979 -0.0049148985 -235.37528 0 Loop time of 0.17498 on 1 procs for 421 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 = -235.372416574 -235.375280989 -235.375280989 Force two-norm initial, final = 0.732177 6.97392e-05 Force max component initial, final = 0.636604 5.21824e-05 Final line search alpha, max atom move = 1 5.21824e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11612 | 0.11612 | 0.11612 | 0.0 | 66.36 Neigh | 0.027687 | 0.027687 | 0.027687 | 0.0 | 15.82 Comm | 0.0089395 | 0.0089395 | 0.0089395 | 0.0 | 5.11 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.21 Other | | 0.02179 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 136 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 : 391708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391708 -235.34882 -235.34882 57.926212 30.785913 3.9006227 139.0921 -235.34882 0 391800 -235.34954 -235.34954 -2.6142975 0.15618325 0.96561063 -8.9646863 -235.34954 0 391900 -235.34961 -235.34961 0.70397123 0.29805794 0.18029742 1.6335583 -235.34961 0 392000 -235.34963 -235.34963 -0.12457058 -0.19606908 0.23565995 -0.41330262 -235.34963 0 392100 -235.34963 -235.34963 0.00036460024 0.014405373 -0.010040967 -0.0032706049 -235.34963 0 392200 -235.34963 -235.34963 -0.0057998015 -0.0049339219 -0.0089698158 -0.003495667 -235.34963 0 392300 -235.34963 -235.34963 -0.00083101115 -0.001172564 -0.00098817766 -0.00033229179 -235.34963 0 392400 -235.34963 -235.34963 -0.00030053529 -0.00071212225 -0.00032778423 0.00013830059 -235.34963 0 392432 -235.34963 -235.34963 5.936351e-07 2.2853236e-06 -1.0961702e-06 5.917519e-07 -235.34963 0 Loop time of 0.410539 on 1 procs for 724 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.348820589 -235.349634011 -235.349634011 Force two-norm initial, final = 0.311822 7.63184e-08 Force max component initial, final = 0.298139 1.58727e-08 Final line search alpha, max atom move = 0.5 7.93634e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24819 | 0.24819 | 0.24819 | 0.0 | 60.46 Neigh | 0.095222 | 0.095222 | 0.095222 | 0.0 | 23.19 Comm | 0.022297 | 0.022297 | 0.022297 | 0.0 | 5.43 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.16 Other | | 0.04405 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 361 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392432 -235.33324 -235.33324 127.13539 61.678708 100.4731 219.25435 -235.33324 0 392500 -235.33434 -235.33434 -5.5588985 -6.339104 -6.3152807 -4.0223109 -235.33434 0 392600 -235.33438 -235.33438 0.30334624 0.36005215 0.99426524 -0.44427867 -235.33438 0 392700 -235.33439 -235.33439 0.29334654 0.66595875 -0.11937543 0.33345629 -235.33439 0 392800 -235.33439 -235.33439 -0.022244882 -0.034783471 -0.031017123 -0.00093405398 -235.33439 0 392900 -235.33439 -235.33439 -0.011722744 -0.013424061 -0.010391345 -0.011352827 -235.33439 0 393000 -235.33439 -235.33439 -0.0018228681 -0.0026512033 0.00453879 -0.007356191 -235.33439 0 393100 -235.33439 -235.33439 -0.00078986953 -0.001299913 -0.00010258659 -0.00096710895 -235.33439 0 393151 -235.33439 -235.33439 1.4107333e-07 -1.3533712e-05 -1.3812452e-05 2.7769384e-05 -235.33439 0 Loop time of 0.499527 on 1 procs for 719 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.333242259 -235.334388097 -235.334388097 Force two-norm initial, final = 0.538238 1.50121e-07 Force max component initial, final = 0.470018 5.95259e-08 Final line search alpha, max atom move = 0.5 2.9763e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36087 | 0.36087 | 0.36087 | 0.0 | 72.24 Neigh | 0.066341 | 0.066341 | 0.066341 | 0.0 | 13.28 Comm | 0.017197 | 0.017197 | 0.017197 | 0.0 | 3.44 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.13 Other | | 0.05433 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 143 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393151 -235.30898 -235.30898 95.367575 21.123983 80.56498 184.41376 -235.30898 0 393200 -235.30977 -235.30977 -1.8169194 -3.1601461 -2.9368852 0.64627302 -235.30977 0 393300 -235.30981 -235.30981 -0.28195427 -0.62195255 -0.27069275 0.046782509 -235.30981 0 393400 -235.30982 -235.30982 -0.016571408 -0.016199153 -0.017401227 -0.016113846 -235.30982 0 393500 -235.30982 -235.30982 -0.065960979 -0.02231225 -0.049263046 -0.12630764 -235.30982 0 393600 -235.30982 -235.30982 -0.00037665369 0.013572912 0.00017164085 -0.014874514 -235.30982 0 393700 -235.30982 -235.30982 -3.3082501e-05 -0.00020368619 -0.00086266517 0.00096710385 -235.30982 0 393800 -235.30982 -235.30982 0.00022570162 0.00039868282 -0.00036638512 0.00064480717 -235.30982 0 393838 -235.30982 -235.30982 -1.2161414e-05 -0.00021763771 0.00045031119 -0.00026915772 -235.30982 0 Loop time of 0.501198 on 1 procs for 687 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308981648 -235.309815252 -235.309815252 Force two-norm initial, final = 0.438263 1.28495e-06 Force max component initial, final = 0.395427 9.65555e-07 Final line search alpha, max atom move = 1 9.65555e-07 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3414 | 0.3414 | 0.3414 | 0.0 | 68.12 Neigh | 0.058224 | 0.058224 | 0.058224 | 0.0 | 11.62 Comm | 0.042851 | 0.042851 | 0.042851 | 0.0 | 8.55 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.12 Other | | 0.05802 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 114 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393838 -235.27789 -235.27789 86.821018 7.2355696 62.198579 191.02891 -235.27789 0 393900 -235.27873 -235.27873 -7.632302 -20.094421 -17.036041 14.233556 -235.27873 0 394000 -235.27892 -235.27892 -0.017809554 0.40927613 -0.63540343 0.17269863 -235.27892 0 394100 -235.27893 -235.27893 -0.42480902 -0.68024587 -0.16888871 -0.42529248 -235.27893 0 394200 -235.27893 -235.27893 -0.0035946301 -0.0089049506 -0.010219544 0.0083406042 -235.27893 0 394300 -235.27893 -235.27893 9.9354154e-06 -0.00017808432 -0.00029439632 0.00050228688 -235.27893 0 394400 -235.27893 -235.27893 -0.0004107487 -0.00040620554 -0.00042240708 -0.00040363348 -235.27893 0 394467 -235.27893 -235.27893 1.3480797e-07 6.630028e-07 1.3332261e-05 -1.359084e-05 -235.27893 0 Loop time of 0.398683 on 1 procs for 629 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.277894583 -235.278931201 -235.278931201 Force two-norm initial, final = 0.437039 4.12109e-08 Force max component initial, final = 0.409684 2.91415e-08 Final line search alpha, max atom move = 1 2.91415e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21248 | 0.21248 | 0.21248 | 0.0 | 53.29 Neigh | 0.13366 | 0.13366 | 0.13366 | 0.0 | 33.52 Comm | 0.01547 | 0.01547 | 0.01547 | 0.0 | 3.88 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.16 Other | | 0.03633 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 246 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394467 -235.24792 -235.24792 120.48838 57.342355 57.364841 246.75796 -235.24792 0 394500 -235.24986 -235.24986 -6.310316 -3.60456 -4.299491 -11.026897 -235.24986 0 394600 -235.25005 -235.25005 1.7578605 4.3422067 0.94025544 -0.008880829 -235.25005 0 394700 -235.25008 -235.25008 -0.097454944 0.21173339 -0.11388139 -0.39021684 -235.25008 0 394800 -235.25008 -235.25008 -0.050702543 0.0079824163 -0.29022958 0.13013954 -235.25008 0 394900 -235.25008 -235.25008 -0.015932147 -0.089758333 0.031188487 0.010773406 -235.25008 0 395000 -235.25008 -235.25008 -0.02908485 -0.0061229063 -0.027713892 -0.053417751 -235.25008 0 395100 -235.25008 -235.25008 -0.0058555649 -0.00013902232 -0.024002063 0.0065743904 -235.25008 0 395200 -235.25008 -235.25008 0.00028216552 -0.0014916463 -0.0072132226 0.0095513655 -235.25008 0 395300 -235.25008 -235.25008 -6.6336042e-05 -6.8820224e-05 -4.860057e-05 -8.1587332e-05 -235.25008 0 395400 -235.25008 -235.25008 2.1591743e-06 2.6115828e-06 1.3555429e-06 2.5103972e-06 -235.25008 0 395430 -235.25008 -235.25008 2.4905631e-07 1.1751588e-07 5.4492621e-07 8.4726823e-08 -235.25008 0 Loop time of 0.349538 on 1 procs for 963 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.247916482 -235.250077706 -235.250077706 Force two-norm initial, final = 0.566483 1.24939e-09 Force max component initial, final = 0.529284 1.16936e-09 Final line search alpha, max atom move = 1 1.16936e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24903 | 0.24903 | 0.24903 | 0.0 | 71.25 Neigh | 0.035962 | 0.035962 | 0.035962 | 0.0 | 10.29 Comm | 0.016601 | 0.016601 | 0.016601 | 0.0 | 4.75 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.05 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.23 Other | | 0.04697 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 158 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 : 395430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395430 -235.23074 -235.23074 147.39551 119.18926 42.56645 280.43082 -235.23074 0 395500 -235.23404 -235.23404 -3.4005317 -2.9649849 -3.0019235 -4.2346868 -235.23404 0 395600 -235.23414 -235.23414 -0.91836732 -1.5366259 1.3243489 -2.5428249 -235.23414 0 395700 -235.23415 -235.23415 -0.056522126 -0.13393562 0.14306703 -0.17869779 -235.23415 0 395800 -235.23415 -235.23415 -0.065774923 -0.089349691 0.15983497 -0.26781005 -235.23415 0 395900 -235.23415 -235.23415 0.0013154289 0.0011552296 0.0018925633 0.00089849372 -235.23415 0 396000 -235.23415 -235.23415 -0.000363632 -0.00016611796 -0.00045879026 -0.00046598777 -235.23415 0 396100 -235.23415 -235.23415 -4.6462262e-05 -0.0001515374 -2.5798284e-05 3.7948901e-05 -235.23415 0 396120 -235.23415 -235.23415 -0.00023877953 -0.00023550741 -0.0001823333 -0.00029849786 -235.23415 0 Loop time of 0.286113 on 1 procs for 690 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 = -235.23074459 -235.23415309 -235.23415309 Force two-norm initial, final = 0.671664 1.06921e-06 Force max component initial, final = 0.601656 6.40351e-07 Final line search alpha, max atom move = 1 6.40351e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19314 | 0.19314 | 0.19314 | 0.0 | 67.50 Neigh | 0.040396 | 0.040396 | 0.040396 | 0.0 | 14.12 Comm | 0.013955 | 0.013955 | 0.013955 | 0.0 | 4.88 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.04 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.22 Other | | 0.03787 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 177 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 : 396120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396120 -235.23063 -235.23063 82.736951 71.199965 22.920238 154.09065 -235.23063 0 396200 -235.23147 -235.23147 0.47083984 0.67975329 0.45371242 0.27905383 -235.23147 0 396300 -235.23149 -235.23149 -0.033689819 0.032829078 0.08997798 -0.22387651 -235.23149 0 396400 -235.23149 -235.23149 -0.0012120091 -0.070976973 -0.0049723784 0.072313324 -235.23149 0 396500 -235.23149 -235.23149 0.0042163192 -0.0032911247 -0.0012674827 0.017207565 -235.23149 0 396600 -235.23149 -235.23149 -0.0023740387 -0.0015243661 -0.0022114284 -0.0033863216 -235.23149 0 396694 -235.23149 -235.23149 -1.0730229e-06 3.7827067e-05 2.8270425e-06 -4.3873179e-05 -235.23149 0 Loop time of 0.204953 on 1 procs for 574 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 = -235.230627035 -235.231488813 -235.231488813 Force two-norm initial, final = 0.373528 2.09439e-07 Force max component initial, final = 0.3307 9.41507e-08 Final line search alpha, max atom move = 1 9.41507e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14881 | 0.14881 | 0.14881 | 0.0 | 72.61 Neigh | 0.018586 | 0.018586 | 0.018586 | 0.0 | 9.07 Comm | 0.0095546 | 0.0095546 | 0.0095546 | 0.0 | 4.66 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.23 Other | | 0.02746 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 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 : 396694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396694 -235.23079 -235.23079 19.373395 8.4152547 9.2099891 40.494941 -235.23079 0 396700 -235.23083 -235.23083 -5.8633449 -3.75527 -10.937736 -2.8970288 -235.23083 0 396800 -235.23084 -235.23084 0.82459359 -0.30430481 1.2925998 1.4854858 -235.23084 0 396900 -235.23084 -235.23084 0.00085583457 0.028839214 -0.0057078978 -0.020563812 -235.23084 0 397000 -235.23084 -235.23084 -0.017771603 -0.013040595 -0.025065058 -0.015209156 -235.23084 0 397056 -235.23084 -235.23084 -1.6408547e-05 -3.4589263e-05 -6.2978004e-06 -8.3385785e-06 -235.23084 0 Loop time of 0.123277 on 1 procs for 362 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.230793641 -235.230842265 -235.230842265 Force two-norm initial, final = 0.0921734 1.14464e-06 Force max component initial, final = 0.0869199 2.58037e-07 Final line search alpha, max atom move = 0.5 1.29019e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095462 | 0.095462 | 0.095462 | 0.0 | 77.44 Neigh | 0.0044718 | 0.0044718 | 0.0044718 | 0.0 | 3.63 Comm | 0.0053844 | 0.0053844 | 0.0053844 | 0.0 | 4.37 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.04 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.25 Other | | 0.0176 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397056 -235.23077 -235.23077 2.0828074 0.89847388 0.98176182 4.3681865 -235.23077 0 397100 -235.23077 -235.23077 -0.057574392 -0.085328442 -0.07771514 -0.0096795946 -235.23077 0 397200 -235.23077 -235.23077 -0.018917344 -0.014476141 0.0057742809 -0.048050173 -235.23077 0 397289 -235.23077 -235.23077 0.0073912125 0.005143605 0.010945077 0.0060849557 -235.23077 0 Loop time of 0.0708909 on 1 procs for 233 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.230771611 -235.230772174 -235.230772174 Force two-norm initial, final = 0.00993133 3.73909e-05 Force max component initial, final = 0.00937632 2.34937e-05 Final line search alpha, max atom move = 1 2.34937e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056949 | 0.056949 | 0.056949 | 0.0 | 80.33 Neigh | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.53 Comm | 0.0030715 | 0.0030715 | 0.0030715 | 0.0 | 4.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Modify | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.27 Other | | 0.01027 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 397289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397289 -235.23125 -235.23125 -14.802301 -6.5088985 -6.8986014 -30.999404 -235.23125 0 397300 -235.23126 -235.23126 -6.174392 -5.9769491 -5.9347107 -6.6115163 -235.23126 0 397400 -235.23128 -235.23128 -0.1948723 -0.21735436 -0.19727668 -0.16998587 -235.23128 0 397500 -235.23128 -235.23128 -0.060110656 -0.073929339 -0.0367242 -0.069678428 -235.23128 0 397600 -235.23128 -235.23128 0.0050917 -0.0049349444 0.011347023 0.0088630209 -235.23128 0 397700 -235.23128 -235.23128 0.00021814154 -0.0025055553 -7.206623e-05 0.0032320461 -235.23128 0 397800 -235.23128 -235.23128 -4.0209454e-05 -4.9745152e-05 -3.0393248e-05 -4.0489961e-05 -235.23128 0 397900 -235.23128 -235.23128 4.7390666e-08 2.0396401e-08 5.4380186e-08 6.7395412e-08 -235.23128 0 398000 -235.23128 -235.23128 7.3758544e-09 3.5160006e-08 1.3912146e-09 -1.4423657e-08 -235.23128 0 398044 -235.23128 -235.23128 1.9984398e-09 5.0802199e-10 1.9049275e-09 3.5823699e-09 -235.23128 0 Loop time of 0.248614 on 1 procs for 755 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 = -235.231250205 -235.231279409 -235.231279409 Force two-norm initial, final = 0.0705116 1.09338e-11 Force max component initial, final = 0.0665405 7.68987e-12 Final line search alpha, max atom move = 1 7.68987e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1855 | 0.1855 | 0.1855 | 0.0 | 74.61 Neigh | 0.015986 | 0.015986 | 0.015986 | 0.0 | 6.43 Comm | 0.011379 | 0.011379 | 0.011379 | 0.0 | 4.58 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.05 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.25 Other | | 0.03501 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 82 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 : 398044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398044 -235.23248 -235.23248 -44.005443 -30.499924 -14.664073 -86.852333 -235.23248 0 398100 -235.23277 -235.23277 -7.8242273 -6.8532455 -6.7352222 -9.8842142 -235.23277 0 398200 -235.23278 -235.23278 -0.16411576 -0.20919691 -0.14146578 -0.14168459 -235.23278 0 398300 -235.23278 -235.23278 -0.076005558 -0.077958887 -0.049524828 -0.10053296 -235.23278 0 398400 -235.23278 -235.23278 -0.02469769 0.035426456 -0.074330592 -0.035188934 -235.23278 0 398500 -235.23278 -235.23278 0.0028750663 0.0018706715 0.0012851215 0.0054694059 -235.23278 0 398600 -235.23278 -235.23278 7.9729577e-06 5.4327337e-05 4.63363e-05 -7.6744764e-05 -235.23278 0 398606 -235.23278 -235.23278 4.4153935e-06 1.30501e-06 -1.2038696e-05 2.3979867e-05 -235.23278 0 Loop time of 0.189333 on 1 procs for 562 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 = -235.232482081 -235.232784136 -235.232784136 Force two-norm initial, final = 0.20304 8.59291e-08 Force max component initial, final = 0.186425 5.14756e-08 Final line search alpha, max atom move = 1 5.14756e-08 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13177 | 0.13177 | 0.13177 | 0.0 | 69.59 Neigh | 0.023316 | 0.023316 | 0.023316 | 0.0 | 12.31 Comm | 0.0091658 | 0.0091658 | 0.0091658 | 0.0 | 4.84 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.05 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.23 Other | | 0.02456 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 110 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 : 398606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398606 -235.24164 -235.24164 -128.30411 -117.44074 -26.496953 -240.97464 -235.24164 0 398700 -235.24455 -235.24455 -1.5589617 -2.4041353 -2.1949495 -0.077800282 -235.24455 0 398800 -235.24462 -235.24462 -2.0626986 -2.5649952 -1.7646438 -1.8584568 -235.24462 0 398900 -235.24462 -235.24462 -0.24488101 -0.18982363 -0.41556233 -0.12925706 -235.24462 0 399000 -235.24462 -235.24462 0.0062415841 0.019990745 0.021471113 -0.022737105 -235.24462 0 399100 -235.24462 -235.24462 -0.0055865838 0.025444059 -0.023991072 -0.018212738 -235.24462 0 399200 -235.24462 -235.24462 -0.015005068 -0.010553877 -0.0094260863 -0.02503524 -235.24462 0 399300 -235.24462 -235.24462 -0.042327362 -0.04845763 -0.036681087 -0.04184337 -235.24462 0 399400 -235.24462 -235.24462 0.0028608043 0.00055152436 0.00048538345 0.007545505 -235.24462 0 399500 -235.24462 -235.24462 6.7538464e-05 0.00017758218 0.00010214279 -7.7109568e-05 -235.24462 0 399600 -235.24462 -235.24462 0.0001772144 5.3507395e-05 0.00029752026 0.00018061553 -235.24462 0 399700 -235.24462 -235.24462 -0.00026324001 -0.00023739588 -0.00028837956 -0.00026394459 -235.24462 0 399747 -235.24462 -235.24462 -3.2685587e-10 -4.3724573e-09 -1.0967747e-09 4.4886644e-09 -235.24462 0 Loop time of 0.505675 on 1 procs for 1141 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.241640456 -235.244620534 -235.244620534 Force two-norm initial, final = 0.587819 1.82779e-10 Force max component initial, final = 0.517197 7.1811e-11 Final line search alpha, max atom move = 0.5 3.59055e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35216 | 0.35216 | 0.35216 | 0.0 | 69.64 Neigh | 0.07495 | 0.07495 | 0.07495 | 0.0 | 14.82 Comm | 0.020598 | 0.020598 | 0.020598 | 0.0 | 4.07 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.04 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.19 Other | | 0.05679 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 210 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 : 399747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399747 -235.26859 -235.26859 -129.28226 -87.762353 -42.678851 -257.40557 -235.26859 0 399800 -235.27107 -235.27107 -4.9824628 -4.3590584 -4.4806837 -6.1076464 -235.27107 0 399900 -235.27118 -235.27118 -13.158846 -10.308701 -10.945759 -18.222078 -235.27118 0 400000 -235.27124 -235.27124 1.9540087 3.7445509 2.1631048 -0.04562941 -235.27124 0 400100 -235.27126 -235.27126 -0.13988048 -0.025003146 -0.19089242 -0.20374586 -235.27126 0 400200 -235.27126 -235.27126 0.11513219 0.17050753 0.16071779 0.014171243 -235.27126 0 400300 -235.27126 -235.27126 0.17352457 0.12682436 0.11987394 0.27387543 -235.27126 0 400400 -235.27126 -235.27126 0.057446111 0.052928131 0.078680471 0.040729731 -235.27126 0 400500 -235.27126 -235.27126 -0.00095070647 0.0005406875 -0.00058750975 -0.0028052972 -235.27126 0 400535 -235.27126 -235.27126 -6.8851556e-05 0.00030304321 -0.00012137171 -0.00038822617 -235.27126 0 Loop time of 0.333053 on 1 procs for 788 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.268586787 -235.271259033 -235.271259033 Force two-norm initial, final = 0.60062 2.65891e-06 Force max component initial, final = 0.552298 8.3311e-07 Final line search alpha, max atom move = 1 8.3311e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20084 | 0.20084 | 0.20084 | 0.0 | 60.30 Neigh | 0.075444 | 0.075444 | 0.075444 | 0.0 | 22.65 Comm | 0.017769 | 0.017769 | 0.017769 | 0.0 | 5.34 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.04 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.20 Other | | 0.03819 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 363 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400535 -235.30137 -235.30137 -89.526716 -21.601921 -51.308353 -195.66987 -235.30137 0 400600 -235.30217 -235.30217 -22.146203 -20.943526 -20.902097 -24.592985 -235.30217 0 400700 -235.30239 -235.30239 -2.7881325 -8.593358 -7.8591652 8.0881257 -235.30239 0 400800 -235.30246 -235.30246 4.2971622 6.571308 6.242054 0.078124429 -235.30246 0 400900 -235.30256 -235.30256 3.5951885 3.1070753 3.8321034 3.8463868 -235.30256 0 401000 -235.30258 -235.30258 -0.59061308 -0.5860732 -0.52185873 -0.66390731 -235.30258 0 401100 -235.30258 -235.30258 -0.1558615 0.0043470987 -0.10526031 -0.36667128 -235.30258 0 401200 -235.30258 -235.30258 -0.056065429 -0.070507234 -0.14130032 0.043611267 -235.30258 0 401300 -235.30258 -235.30258 -0.10268228 -0.099345638 -0.12291446 -0.085786743 -235.30258 0 401400 -235.30258 -235.30258 0.0016967437 -0.023071324 0.016839842 0.011321713 -235.30258 0 401500 -235.30258 -235.30258 0.0015813662 -0.019697466 0.02566078 -0.0012192159 -235.30258 0 401587 -235.30258 -235.30258 -0.016971678 -0.019886309 -0.010015073 -0.021013653 -235.30258 0 Loop time of 0.674939 on 1 procs for 1052 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301368232 -235.302580778 -235.302580778 Force two-norm initial, final = 0.442825 6.97971e-05 Force max component initial, final = 0.419723 4.50842e-05 Final line search alpha, max atom move = 1 4.50842e-05 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3654 | 0.3654 | 0.3654 | 0.0 | 54.14 Neigh | 0.19253 | 0.19253 | 0.19253 | 0.0 | 28.53 Comm | 0.045068 | 0.045068 | 0.045068 | 0.0 | 6.68 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.13 Other | | 0.07087 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 655 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401587 -235.32845 -235.32845 -86.158137 -18.16656 -69.567419 -170.74043 -235.32845 0 401600 -235.32866 -235.32866 20.568624 26.435525 26.29112 8.9792271 -235.32866 0 401700 -235.32903 -235.32903 -10.199838 -9.511425 -9.3968673 -11.691221 -235.32903 0 401800 -235.32911 -235.32911 -2.1589392 -5.5626294 -5.7329741 4.8187859 -235.32911 0 401900 -235.32915 -235.32915 16.796501 12.014083 11.571632 26.803789 -235.32915 0 402000 -235.32923 -235.32923 0.21915401 -1.8825775 1.7010556 0.83898391 -235.32923 0 402100 -235.32923 -235.32923 0.29736746 0.22535629 0.30248431 0.36426176 -235.32923 0 402200 -235.32923 -235.32923 0.028296852 0.023471452 0.13589097 -0.074471862 -235.32923 0 402300 -235.32923 -235.32923 -0.01281741 -0.045116095 -0.033387842 0.040051708 -235.32923 0 402400 -235.32923 -235.32923 -0.0024317801 -0.020687838 0.0028396138 0.010552884 -235.32923 0 402440 -235.32923 -235.32923 -0.0045780503 -0.0017574523 -0.014082941 0.0021062422 -235.32923 0 Loop time of 0.539448 on 1 procs for 853 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328451352 -235.329233385 -235.329233385 Force two-norm initial, final = 0.401393 3.4639e-05 Force max component initial, final = 0.366186 3.02043e-05 Final line search alpha, max atom move = 1 3.02043e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2727 | 0.2727 | 0.2727 | 0.0 | 50.55 Neigh | 0.15763 | 0.15763 | 0.15763 | 0.0 | 29.22 Comm | 0.063346 | 0.063346 | 0.063346 | 0.0 | 11.74 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.24 Other | | 0.04435 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 658 Dangerous builds = 632 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402440 -235.34582 -235.34582 -111.44101 -53.414513 -92.242612 -188.66591 -235.34582 0 402500 -235.34652 -235.34652 -4.2327662 -0.081536328 0.83387788 -13.45064 -235.34652 0 402600 -235.34657 -235.34657 3.9930543 2.2584642 1.829734 7.8909647 -235.34657 0 402700 -235.34668 -235.34668 -4.5928359 -9.4148943 -12.155484 7.7918711 -235.34668 0 402800 -235.34672 -235.34672 1.5692933 2.7658621 -0.1796349 2.1216528 -235.34672 0 402900 -235.34672 -235.34672 0.023094769 0.17503042 -0.022012731 -0.083733378 -235.34672 0 403000 -235.34672 -235.34672 4.9807476e-05 0.0028713212 -0.0018568974 -0.00086500138 -235.34672 0 403100 -235.34672 -235.34672 -7.4952061e-05 -7.7792813e-05 -0.00046698308 0.00031991971 -235.34672 0 403138 -235.34672 -235.34672 0.000151264 0.00022333361 6.7098539e-05 0.00016335984 -235.34672 0 Loop time of 0.374717 on 1 procs for 698 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.345821434 -235.346719697 -235.346719697 Force two-norm initial, final = 0.467904 6.1093e-07 Force max component initial, final = 0.404565 4.78668e-07 Final line search alpha, max atom move = 1 4.78668e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20346 | 0.20346 | 0.20346 | 0.0 | 54.30 Neigh | 0.11125 | 0.11125 | 0.11125 | 0.0 | 29.69 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 5.41 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.18 Other | | 0.03894 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 481 Dangerous builds = 433 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403138 -235.35456 -235.35456 -139.40792 -92.625807 -101.43369 -224.16426 -235.35456 0 403200 -235.35529 -235.35529 17.175387 23.399369 24.841801 3.2849919 -235.35529 0 403300 -235.35568 -235.35568 -14.584058 -12.44002 -11.69219 -19.619963 -235.35568 0 403400 -235.35582 -235.35582 -4.5749853 -8.6720218 -9.9252787 4.8723447 -235.35582 0 403500 -235.35599 -235.35599 -1.8733722 3.3474549 5.2329397 -14.200511 -235.35599 0 403600 -235.35609 -235.35609 1.0006391 0.42951177 2.4071525 0.16525302 -235.35609 0 403700 -235.35612 -235.35612 0.49418295 0.57445159 0.48702379 0.42107346 -235.35612 0 403800 -235.35612 -235.35612 0.010101557 -0.018495244 0.050128082 -0.0013281676 -235.35612 0 403900 -235.35612 -235.35612 0.071487657 0.046129808 0.10674302 0.061590143 -235.35612 0 404000 -235.35612 -235.35612 0.043300959 0.028506966 0.083887079 0.017508832 -235.35612 0 404100 -235.35612 -235.35612 0.016695412 0.019843625 0.01499433 0.015248281 -235.35612 0 404200 -235.35612 -235.35612 0.0014588695 0.0037355031 -0.012018927 0.012660033 -235.35612 0 404300 -235.35612 -235.35612 0.0015449049 -0.00029597733 0.015514971 -0.010584279 -235.35612 0 404400 -235.35612 -235.35612 0.007437891 0.004574387 0.0077602126 0.0099790734 -235.35612 0 404452 -235.35612 -235.35612 2.1432664e-05 0.00050216598 -0.00015768039 -0.0002801876 -235.35612 0 Loop time of 0.605722 on 1 procs for 1314 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 = -235.35456341 -235.356119877 -235.356119877 Force two-norm initial, final = 0.567603 2.1655e-06 Force max component initial, final = 0.480576 1.07603e-06 Final line search alpha, max atom move = 1 1.07603e-06 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35134 | 0.35134 | 0.35134 | 0.0 | 58.00 Neigh | 0.15587 | 0.15587 | 0.15587 | 0.0 | 25.73 Comm | 0.03151 | 0.03151 | 0.03151 | 0.0 | 5.20 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.04 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.18 Other | | 0.06563 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 681 Dangerous builds = 594 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404452 -235.35919 -235.35919 -160.22729 -113.40931 -107.78518 -259.48736 -235.35919 0 404500 -235.36027 -235.36027 -33.786216 -30.892838 -29.728035 -40.737774 -235.36027 0 404600 -235.36115 -235.36115 -9.8851416 -18.645085 -22.163903 11.153563 -235.36115 0 404700 -235.36147 -235.36147 10.525006 12.804133 13.664243 5.1066428 -235.36147 0 404800 -235.36161 -235.36161 -10.012687 -8.5276554 -7.842 -13.668404 -235.36161 0 404900 -235.36182 -235.36182 -1.949793 -0.57468742 0.09088687 -5.3655784 -235.36182 0 405000 -235.36202 -235.36202 -0.5866179 -3.8282194 2.7597805 -0.69141482 -235.36202 0 405100 -235.36203 -235.36203 -0.018866336 -0.037850624 -0.011314195 -0.0074341891 -235.36203 0 405200 -235.36203 -235.36203 0.029083752 0.03361541 0.0073809148 0.046254932 -235.36203 0 405300 -235.36203 -235.36203 0.021860328 0.024143236 0.015907022 0.025530727 -235.36203 0 405400 -235.36203 -235.36203 0.00022536102 -0.0056024332 0.0012159275 0.0050625887 -235.36203 0 405500 -235.36203 -235.36203 1.4554302e-05 8.1428001e-05 2.0974333e-05 -5.8739426e-05 -235.36203 0 405600 -235.36203 -235.36203 -4.1206387e-06 -3.5769401e-06 -4.9810129e-07 -8.2868749e-06 -235.36203 0 405700 -235.36203 -235.36203 -4.680488e-09 -9.2042467e-09 -3.812916e-08 3.3291943e-08 -235.36203 0 405710 -235.36203 -235.36203 -8.45496e-09 -7.3585878e-09 -8.3091334e-09 -9.6971587e-09 -235.36203 0 Loop time of 0.662652 on 1 procs for 1258 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 = -235.359188929 -235.362026132 -235.362026132 Force two-norm initial, final = 0.655284 3.45221e-11 Force max component initial, final = 0.556125 2.07846e-11 Final line search alpha, max atom move = 1 2.07846e-11 Iterations, force evaluations = 1258 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3633 | 0.3633 | 0.3633 | 0.0 | 54.82 Neigh | 0.19373 | 0.19373 | 0.19373 | 0.0 | 29.24 Comm | 0.036009 | 0.036009 | 0.036009 | 0.0 | 5.43 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.04 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.17 Other | | 0.06824 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 850 Dangerous builds = 747 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405710 -235.3635 -235.3635 -133.96332 -90.844371 -87.121222 -223.92437 -235.3635 0 405800 -235.3648 -235.3648 -21.943202 -20.629024 -19.857227 -25.343354 -235.3648 0 405900 -235.36516 -235.36516 -3.5746442 -8.9637125 -12.791421 11.031201 -235.36516 0 406000 -235.36529 -235.36529 8.9222315 11.681683 13.656262 1.4287493 -235.36529 0 406100 -235.36553 -235.36553 2.4541697 1.9896162 1.5619157 3.8109771 -235.36553 0 406200 -235.36558 -235.36558 1.2357711 1.3563481 1.1578297 1.1931356 -235.36558 0 406300 -235.36558 -235.36558 -0.18696374 -0.17488113 -0.24268356 -0.14332653 -235.36558 0 406400 -235.36559 -235.36559 -0.016799599 -0.002166254 -0.067740345 0.019507802 -235.36559 0 406500 -235.36559 -235.36559 -0.0020738587 0.02184959 -0.0052293585 -0.022841808 -235.36559 0 406565 -235.36559 -235.36559 0.0012877227 0.0039576337 -0.000918904 0.00082443855 -235.36559 0 Loop time of 0.449118 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 = -235.363501125 -235.365585143 -235.365585143 Force two-norm initial, final = 0.555958 1.59743e-05 Force max component initial, final = 0.479711 8.47399e-06 Final line search alpha, max atom move = 1 8.47399e-06 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23079 | 0.23079 | 0.23079 | 0.0 | 51.39 Neigh | 0.14468 | 0.14468 | 0.14468 | 0.0 | 32.21 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 5.81 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.16 Other | | 0.04668 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 673 Dangerous builds = 584 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406565 -235.35911 -235.35911 -50.334074 -33.183998 -49.483916 -68.334307 -235.35911 0 406600 -235.3592 -235.3592 3.0086305 2.942649 2.655375 3.4278676 -235.3592 0 406700 -235.35921 -235.35921 0.0052975706 0.059907613 -0.15505489 0.11103999 -235.35921 0 406800 -235.35921 -235.35921 0.019853779 -0.044621526 -0.014779483 0.11896234 -235.35921 0 406900 -235.35921 -235.35921 0.0041924111 -0.024772747 0.015764499 0.021585482 -235.35921 0 407000 -235.35921 -235.35921 0.0029079262 -0.010637557 0.007480166 0.011881169 -235.35921 0 407019 -235.35921 -235.35921 0.0030908086 -0.0023161698 0.0048468195 0.0067417762 -235.35921 0 Loop time of 0.186118 on 1 procs for 454 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 = -235.359114623 -235.35921142 -235.35921142 Force two-norm initial, final = 0.194593 2.0754e-05 Force max component initial, final = 0.146344 1.44378e-05 Final line search alpha, max atom move = 1 1.44378e-05 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13339 | 0.13339 | 0.13339 | 0.0 | 71.67 Neigh | 0.017495 | 0.017495 | 0.017495 | 0.0 | 9.40 Comm | 0.0088229 | 0.0088229 | 0.0088229 | 0.0 | 4.74 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.05 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.23 Other | | 0.02589 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 74 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407019 -235.34002 -235.34002 51.056154 15.701965 19.020792 118.4457 -235.34002 0 407100 -235.34113 -235.34113 -1.539713 -0.4791476 0.89835122 -5.0383427 -235.34113 0 407200 -235.34115 -235.34115 0.029442046 0.10245665 0.014093347 -0.028223859 -235.34115 0 407300 -235.34115 -235.34115 -0.0058442798 -0.084272561 -0.11356211 0.18030183 -235.34115 0 407400 -235.34115 -235.34115 -0.00018628195 0.00044081746 -0.00076226191 -0.0002374014 -235.34115 0 407431 -235.34115 -235.34115 -2.758851e-06 -5.3750826e-06 -2.2767447e-06 -6.2472569e-07 -235.34115 0 Loop time of 0.224307 on 1 procs for 412 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.340019259 -235.341152772 -235.341152772 Force two-norm initial, final = 0.267698 4.89011e-08 Force max component initial, final = 0.253634 1.16983e-08 Final line search alpha, max atom move = 0.5 5.84916e-09 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11702 | 0.11702 | 0.11702 | 0.0 | 52.17 Neigh | 0.030548 | 0.030548 | 0.030548 | 0.0 | 13.62 Comm | 0.0083621 | 0.0083621 | 0.0083621 | 0.0 | 3.73 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.14 Other | | 0.06799 | | | 30.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 136 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 : 407431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407431 -235.31739 -235.31739 200.27929 116.5136 136.77179 347.55248 -235.31739 0 407500 -235.32438 -235.32438 -34.989387 -32.973006 -35.942127 -36.053028 -235.32438 0 407600 -235.32466 -235.32466 3.7123587 -1.4978156 11.618317 1.0165747 -235.32466 0 407700 -235.32468 -235.32468 -0.084793205 -0.019669589 -0.37024802 0.13553799 -235.32468 0 407800 -235.32469 -235.32469 -0.0045539675 -0.092408386 0.30570694 -0.22696046 -235.32469 0 407900 -235.32469 -235.32469 0.36030204 0.42339084 0.22973266 0.42778262 -235.32469 0 408000 -235.32469 -235.32469 0.060345096 0.036898809 0.055787814 0.088348667 -235.32469 0 408100 -235.32469 -235.32469 0.043286217 0.090628019 -0.019288002 0.058518634 -235.32469 0 408169 -235.32469 -235.32469 4.2153479e-05 0.00065773998 0.0022584416 -0.0027897212 -235.32469 0 Loop time of 0.372952 on 1 procs for 738 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.317388864 -235.324687321 -235.324687321 Force two-norm initial, final = 0.85069 8.4006e-06 Force max component initial, final = 0.744355 5.97354e-06 Final line search alpha, max atom move = 1 5.97354e-06 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23922 | 0.23922 | 0.23922 | 0.0 | 64.14 Neigh | 0.073987 | 0.073987 | 0.073987 | 0.0 | 19.84 Comm | 0.020156 | 0.020156 | 0.020156 | 0.0 | 5.40 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.18 Other | | 0.03882 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 192 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 : 408169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408169 -235.31111 -235.31111 198.90451 116.52669 139.99328 340.19355 -235.31111 0 408200 -235.31501 -235.31501 -7.6603249 -7.0331063 -6.9891719 -8.9586964 -235.31501 0 408300 -235.31508 -235.31508 -1.6489579 -4.6710615 -5.3615974 5.0857851 -235.31508 0 408400 -235.31526 -235.31526 0.38298289 3.8855048 5.0604366 -7.7969927 -235.31526 0 408500 -235.31534 -235.31534 0.20822493 0.26805222 0.3155348 0.041087766 -235.31534 0 408600 -235.31534 -235.31534 0.001024574 0.013691246 0.0056451801 -0.016262704 -235.31534 0 408700 -235.31534 -235.31534 0.12169484 0.17838182 0.058212679 0.12849003 -235.31534 0 408800 -235.31534 -235.31534 0.0016275211 0.004258775 -0.0032463142 0.0038701025 -235.31534 0 408900 -235.31534 -235.31534 -2.1753782e-06 -1.2694198e-05 2.024595e-06 4.1434687e-06 -235.31534 0 408986 -235.31534 -235.31534 2.0533412e-08 -6.4661687e-09 1.6961314e-08 5.1105091e-08 -235.31534 0 Loop time of 0.380096 on 1 procs for 817 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.311106651 -235.315344776 -235.315344776 Force two-norm initial, final = 0.835965 1.02867e-09 Force max component initial, final = 0.729059 2.56028e-10 Final line search alpha, max atom move = 0.5 1.28014e-10 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22358 | 0.22358 | 0.22358 | 0.0 | 58.82 Neigh | 0.093706 | 0.093706 | 0.093706 | 0.0 | 24.65 Comm | 0.020036 | 0.020036 | 0.020036 | 0.0 | 5.27 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.04 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.19 Other | | 0.04192 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 450 Dangerous builds = 391 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408986 -235.30076 -235.30076 175.70126 107.91259 133.74913 285.44206 -235.30076 0 409000 -235.30228 -235.30228 -19.000991 -26.58034 -23.169336 -7.2532965 -235.30228 0 409100 -235.30248 -235.30248 -3.26263 0.58856899 1.0759549 -11.452414 -235.30248 0 409200 -235.30255 -235.30255 6.9324112 5.0391179 4.7907355 10.96738 -235.30255 0 409300 -235.30259 -235.30259 -5.464911 -6.8704517 -7.0262274 -2.498054 -235.30259 0 409400 -235.30276 -235.30276 0.26221684 0.41829748 -1.2439327 1.6122858 -235.30276 0 409500 -235.3028 -235.3028 1.7662556 0.61889915 3.6236395 1.0562283 -235.3028 0 409600 -235.3028 -235.3028 -0.0066359586 -0.00074440594 0.0030119318 -0.022175402 -235.3028 0 409696 -235.3028 -235.3028 -0.00040670309 -0.00052851199 -0.00052184765 -0.00016974964 -235.3028 0 Loop time of 0.607802 on 1 procs for 710 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.300764066 -235.302795863 -235.302795863 Force two-norm initial, final = 0.719522 3.56243e-06 Force max component initial, final = 0.611985 1.13373e-06 Final line search alpha, max atom move = 0.5 5.66866e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3041 | 0.3041 | 0.3041 | 0.0 | 50.03 Neigh | 0.21029 | 0.21029 | 0.21029 | 0.0 | 34.60 Comm | 0.038503 | 0.038503 | 0.038503 | 0.0 | 6.33 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.11 Other | | 0.05411 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 792 Dangerous builds = 757 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409696 -235.28157 -235.28157 170.0356 98.50707 139.48047 272.11927 -235.28157 0 409700 -235.28194 -235.28194 76.768626 159.69687 55.913644 14.695363 -235.28194 0 409800 -235.28307 -235.28307 -0.58295609 -0.066660445 -0.94367881 -0.738529 -235.28307 0 409900 -235.28312 -235.28312 -0.057083919 -0.79851283 -0.52976939 1.1570305 -235.28312 0 410000 -235.28312 -235.28312 -0.11722936 -0.17085504 -0.10508158 -0.075751445 -235.28312 0 410100 -235.28312 -235.28312 0.00051764327 -0.023198805 0.0026159114 0.022135823 -235.28312 0 410200 -235.28312 -235.28312 0.0077087321 0.0084922936 0.0059504886 0.0086834141 -235.28312 0 410300 -235.28312 -235.28312 0.015221866 0.0097890567 0.01252665 0.02334989 -235.28312 0 410395 -235.28312 -235.28312 -0.0023125398 -0.0026096918 -0.001952198 -0.0023757295 -235.28312 0 Loop time of 0.550388 on 1 procs for 699 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.281570579 -235.283117051 -235.283117051 Force two-norm initial, final = 0.693223 8.99111e-06 Force max component initial, final = 0.583608 5.59995e-06 Final line search alpha, max atom move = 1 5.59995e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37205 | 0.37205 | 0.37205 | 0.0 | 67.60 Neigh | 0.055415 | 0.055415 | 0.055415 | 0.0 | 10.07 Comm | 0.042554 | 0.042554 | 0.042554 | 0.0 | 7.73 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.11 Other | | 0.07965 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 134 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 : 410395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410395 -235.25407 -235.25407 168.95973 89.957325 136.61318 280.30868 -235.25407 0 410400 -235.25451 -235.25451 -92.497652 1.1304808 -107.44973 -171.17371 -235.25451 0 410500 -235.25571 -235.25571 -0.076363713 0.12014974 0.088622706 -0.43786358 -235.25571 0 410600 -235.25575 -235.25575 -2.36635 -1.014831 -3.5483932 -2.5358257 -235.25575 0 410700 -235.25575 -235.25575 1.8924309 1.8005358 2.6689629 1.2077942 -235.25575 0 410800 -235.25575 -235.25575 0.03192832 0.078836318 -0.01395961 0.030908252 -235.25575 0 410863 -235.25575 -235.25575 -0.0057165451 -0.0027310916 -0.0015669065 -0.012851637 -235.25575 0 Loop time of 0.474749 on 1 procs for 468 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.254072023 -235.25574965 -235.25574965 Force two-norm initial, final = 0.700998 3.1492e-05 Force max component initial, final = 0.601347 2.75685e-05 Final line search alpha, max atom move = 1 2.75685e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31531 | 0.31531 | 0.31531 | 0.0 | 66.42 Neigh | 0.10327 | 0.10327 | 0.10327 | 0.0 | 21.75 Comm | 0.011918 | 0.011918 | 0.011918 | 0.0 | 2.51 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.10 Other | | 0.04371 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 194 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 : 410863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410863 -235.22258 -235.22258 181.56853 95.232961 132.35745 317.11519 -235.22258 0 410900 -235.22482 -235.22482 24.07817 18.29689 19.0327 34.90492 -235.22482 0 411000 -235.22503 -235.22503 -4.5076677 -0.67887917 -6.3789834 -6.4651406 -235.22503 0 411100 -235.22504 -235.22504 0.17797975 -0.27875139 0.1682805 0.64441015 -235.22504 0 411200 -235.22504 -235.22504 0.16039224 0.17702065 0.1695122 0.13464388 -235.22504 0 411300 -235.22504 -235.22504 -0.0018061317 0.008224752 -0.0061464219 -0.0074967252 -235.22504 0 411400 -235.22504 -235.22504 -2.4763759e-06 -1.5896811e-05 -4.6587215e-05 5.5054899e-05 -235.22504 0 411424 -235.22504 -235.22504 -2.9292669e-07 5.5064795e-06 -3.566258e-06 -2.8190016e-06 -235.22504 0 Loop time of 0.497021 on 1 procs for 561 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.222583937 -235.225039829 -235.225039829 Force two-norm initial, final = 0.771681 1.67587e-08 Force max component initial, final = 0.680504 1.18229e-08 Final line search alpha, max atom move = 1 1.18229e-08 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28329 | 0.28329 | 0.28329 | 0.0 | 57.00 Neigh | 0.092145 | 0.092145 | 0.092145 | 0.0 | 18.54 Comm | 0.012849 | 0.012849 | 0.012849 | 0.0 | 2.59 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.11 Other | | 0.1081 | | | 21.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 158 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 : 411424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411424 -235.19651 -235.19651 236.31024 159.04234 149.48361 400.40477 -235.19651 0 411500 -235.20054 -235.20054 22.223368 16.99896 18.400169 31.270976 -235.20054 0 411600 -235.2007 -235.2007 -8.8163345 -11.044863 -10.389958 -5.0141827 -235.2007 0 411700 -235.20106 -235.20106 -2.2008402 -2.4920649 -2.3645954 -1.7458602 -235.20106 0 411800 -235.20114 -235.20114 -0.62553365 0.53711252 -0.62260985 -1.7911036 -235.20114 0 411900 -235.20115 -235.20115 -0.19303196 -0.40701941 0.1170339 -0.28911037 -235.20115 0 412000 -235.20115 -235.20115 -0.057757244 -0.06132842 -0.064134839 -0.047808472 -235.20115 0 412100 -235.20115 -235.20115 0.079015369 0.10500667 0.0708419 0.061197538 -235.20115 0 412200 -235.20115 -235.20115 0.00012180514 0.00038288398 -0.00089918401 0.00088171544 -235.20115 0 412205 -235.20115 -235.20115 -3.8995076e-05 0.0002507814 1.6164766e-05 -0.0003839314 -235.20115 0 Loop time of 0.893222 on 1 procs for 781 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196510933 -235.20115035 -235.20115035 Force two-norm initial, final = 0.988374 1.69227e-06 Force max component initial, final = 0.859506 8.24015e-07 Final line search alpha, max atom move = 1 8.24015e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42577 | 0.42577 | 0.42577 | 0.0 | 47.67 Neigh | 0.25174 | 0.25174 | 0.25174 | 0.0 | 28.18 Comm | 0.049962 | 0.049962 | 0.049962 | 0.0 | 5.59 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.09 Other | | 0.1648 | | | 18.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 552 Dangerous builds = 503 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412205 -235.18817 -235.18817 261.82472 210.90621 150.02582 424.54213 -235.18817 0 412300 -235.19312 -235.19312 5.5136307 7.9096745 7.6004869 1.0307308 -235.19312 0 412400 -235.19316 -235.19316 -4.9816664 -4.0265058 -4.1289558 -6.7895375 -235.19316 0 412500 -235.1932 -235.1932 -1.364843 -3.560554 -3.2909436 2.7569685 -235.1932 0 412600 -235.19343 -235.19343 2.4412231 3.0804677 3.4085843 0.83461737 -235.19343 0 412700 -235.19344 -235.19344 0.23989948 -0.1966831 0.48164563 0.43473592 -235.19344 0 412800 -235.19344 -235.19344 -0.16539906 0.11967667 -0.28438397 -0.33148988 -235.19344 0 412900 -235.19344 -235.19344 -0.25248398 -0.29424111 -0.21542707 -0.24778378 -235.19344 0 413000 -235.19344 -235.19344 -0.017710594 -0.012361942 -0.022956288 -0.01781355 -235.19344 0 413100 -235.19344 -235.19344 -0.0026717006 -0.0035228485 0.0031724809 -0.0076647341 -235.19344 0 413105 -235.19344 -235.19344 0.00015170862 -0.001006153 0.0024633728 -0.0010020939 -235.19344 0 Loop time of 0.989102 on 1 procs for 900 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.188173399 -235.193442873 -235.193442873 Force two-norm initial, final = 1.0781 6.45048e-06 Force max component initial, final = 0.9117 5.29432e-06 Final line search alpha, max atom move = 1 5.29432e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51139 | 0.51139 | 0.51139 | 0.0 | 51.70 Neigh | 0.32221 | 0.32221 | 0.32221 | 0.0 | 32.58 Comm | 0.07216 | 0.07216 | 0.07216 | 0.0 | 7.30 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.08 Other | | 0.08238 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 680 Dangerous builds = 643 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413105 -235.19285 -235.19285 154.97875 122.34875 111.88698 230.70052 -235.19285 0 413200 -235.19374 -235.19374 -3.0867288 -7.9484819 -7.6343727 6.3226682 -235.19374 0 413300 -235.19381 -235.19381 2.2303494 0.71429569 0.76945115 5.2073014 -235.19381 0 413400 -235.19384 -235.19384 -0.43448025 -0.2266697 -0.78400014 -0.2927709 -235.19384 0 413500 -235.19384 -235.19384 -0.0079900888 -0.026500875 0.020568152 -0.018037543 -235.19384 0 413600 -235.19384 -235.19384 0.05298747 -0.016047378 0.066477547 0.10853224 -235.19384 0 413700 -235.19384 -235.19384 -0.0010654765 -0.0090172182 -0.0049317795 0.010752568 -235.19384 0 413800 -235.19384 -235.19384 -0.001145836 -0.0055555665 -0.0032786836 0.0053967422 -235.19384 0 413877 -235.19384 -235.19384 -0.00034962912 0.00010566353 -0.00026595728 -0.00088859359 -235.19384 0 Loop time of 0.722076 on 1 procs for 772 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192851605 -235.193844217 -235.193844217 Force two-norm initial, final = 0.613768 2.71597e-06 Force max component initial, final = 0.495633 1.90901e-06 Final line search alpha, max atom move = 1 1.90901e-06 Iterations, force evaluations = 772 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43061 | 0.43061 | 0.43061 | 0.0 | 59.63 Neigh | 0.18372 | 0.18372 | 0.18372 | 0.0 | 25.44 Comm | 0.019654 | 0.019654 | 0.019654 | 0.0 | 2.72 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.08725 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 374 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413877 -235.19369 -235.19369 101.61819 77.369683 77.455767 150.02913 -235.19369 0 413900 -235.19403 -235.19403 -8.0372734 -12.135968 -3.7111956 -8.2646571 -235.19403 0 414000 -235.19406 -235.19406 -2.9247447 -3.422757 -1.9814091 -3.370068 -235.19406 0 414100 -235.19406 -235.19406 -0.129115 -0.23362 -0.045092022 -0.10863299 -235.19406 0 414200 -235.19406 -235.19406 -0.01578335 -0.073966039 0.021243734 0.005372256 -235.19406 0 414300 -235.19406 -235.19406 -0.017297544 -0.04317998 -0.044466757 0.035754105 -235.19406 0 414400 -235.19406 -235.19406 -0.006028996 -0.0031627903 -0.0058313078 -0.0090928899 -235.19406 0 414500 -235.19406 -235.19406 -0.0019629893 -0.0089145838 -0.0015299457 0.0045555617 -235.19406 0 414585 -235.19406 -235.19406 2.2019179e-06 -1.6199887e-06 4.8298279e-06 3.3959145e-06 -235.19406 0 Loop time of 0.52745 on 1 procs for 708 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193690802 -235.194063534 -235.194063534 Force two-norm initial, final = 0.401023 5.98557e-07 Force max component initial, final = 0.322389 2.36952e-07 Final line search alpha, max atom move = 0.5 1.18476e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34396 | 0.34396 | 0.34396 | 0.0 | 65.21 Neigh | 0.040435 | 0.040435 | 0.040435 | 0.0 | 7.67 Comm | 0.043284 | 0.043284 | 0.043284 | 0.0 | 8.21 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.12 Other | | 0.09902 | | | 18.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 414585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414585 -235.19384 -235.19384 60.842435 45.500616 45.79855 91.22814 -235.19384 0 414600 -235.19396 -235.19396 1.7206359 2.0159763 0.60148487 2.5444466 -235.19396 0 414700 -235.19398 -235.19398 -0.013344195 -0.15964304 0.47876768 -0.35915723 -235.19398 0 414800 -235.19398 -235.19398 0.072141895 0.11840181 0.016566695 0.081457183 -235.19398 0 414900 -235.19398 -235.19398 0.090635892 0.036285623 0.16674239 0.068879666 -235.19398 0 415000 -235.19398 -235.19398 0.031803033 0.027081632 0.033886708 0.034440758 -235.19398 0 415078 -235.19398 -235.19398 0.0012130478 -0.00040999679 -0.00092800702 0.0049771473 -235.19398 0 Loop time of 0.389836 on 1 procs for 493 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193840957 -235.193981873 -235.193981873 Force two-norm initial, final = 0.241456 2.02899e-05 Force max component initial, final = 0.196061 1.06963e-05 Final line search alpha, max atom move = 1 1.06963e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29174 | 0.29174 | 0.29174 | 0.0 | 74.84 Neigh | 0.013499 | 0.013499 | 0.013499 | 0.0 | 3.46 Comm | 0.040584 | 0.040584 | 0.040584 | 0.0 | 10.41 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.12 Other | | 0.04346 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 54 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 : 415078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415078 -235.19392 -235.19392 22.933624 17.182878 17.289251 34.328743 -235.19392 0 415100 -235.19394 -235.19394 -0.12235786 -0.19405804 -0.18523006 0.012214505 -235.19394 0 415200 -235.19394 -235.19394 0.10264891 0.13749517 0.081556544 0.088895005 -235.19394 0 415300 -235.19394 -235.19394 0.0009998248 0.0089010267 -0.013196284 0.0072947319 -235.19394 0 415400 -235.19394 -235.19394 0.00014420585 0.0001519943 0.00016415068 0.00011647259 -235.19394 0 415427 -235.19394 -235.19394 -4.2612236e-06 1.2268598e-06 1.4443047e-05 -2.8453577e-05 -235.19394 0 Loop time of 0.290467 on 1 procs for 349 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193922519 -235.193942315 -235.193942315 Force two-norm initial, final = 0.0909687 8.7075e-08 Force max component initial, final = 0.0737824 6.11546e-08 Final line search alpha, max atom move = 1 6.11546e-08 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22881 | 0.22881 | 0.22881 | 0.0 | 78.77 Neigh | 0.020134 | 0.020134 | 0.020134 | 0.0 | 6.93 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 6.43 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.13 Other | | 0.0224 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8420 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8420 Ave neighs/atom = 72.5862 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 : 415427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415427 -235.19396 -235.19396 -15.698964 -11.805588 -11.854301 -23.437002 -235.19396 0 415500 -235.19397 -235.19397 0.14055105 0.12265346 0.068600796 0.23039888 -235.19397 0 415600 -235.19397 -235.19397 0.0021952283 -0.00099450129 -0.00033307538 0.0079132615 -235.19397 0 415673 -235.19397 -235.19397 -0.0015365435 -0.000141888 -0.0041297591 -0.00033798335 -235.19397 0 Loop time of 0.198239 on 1 procs for 246 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193960719 -235.19396996 -235.19396996 Force two-norm initial, final = 0.0622134 1.53781e-05 Force max component initial, final = 0.0503743 8.87612e-06 Final line search alpha, max atom move = 1 8.87612e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14385 | 0.14385 | 0.14385 | 0.0 | 72.57 Neigh | 0.019791 | 0.019791 | 0.019791 | 0.0 | 9.98 Comm | 0.0046976 | 0.0046976 | 0.0046976 | 0.0 | 2.37 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.16 Other | | 0.02954 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 28 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 : 415673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415673 -235.19394 -235.19394 -54.315355 -41.277096 -41.053538 -80.615432 -235.19394 0 415700 -235.19399 -235.19399 -8.7574605 -10.921592 -10.718053 -4.6327374 -235.19399 0 415800 -235.19404 -235.19404 -1.5628181 0.68571165 2.4122048 -7.7863708 -235.19404 0 415900 -235.19405 -235.19405 0.021303345 -0.18899948 0.44565288 -0.19274336 -235.19405 0 416000 -235.19405 -235.19405 0.38479196 0.33286719 0.38300558 0.43850311 -235.19405 0 416100 -235.19405 -235.19405 0.071715222 0.061152084 0.093187506 0.060806076 -235.19405 0 416200 -235.19405 -235.19405 0.0022199538 0.0022658052 0.00030303709 0.0040910192 -235.19405 0 416300 -235.19405 -235.19405 1.4904381e-05 1.0532964e-05 2.3983215e-05 1.0196964e-05 -235.19405 0 416400 -235.19405 -235.19405 5.089971e-06 3.8498646e-06 4.0603667e-06 7.3596816e-06 -235.19405 0 416473 -235.19405 -235.19405 -5.7013968e-08 -3.548867e-08 -2.760316e-08 -1.0795007e-07 -235.19405 0 Loop time of 0.698247 on 1 procs for 800 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193940473 -235.194051298 -235.194051298 Force two-norm initial, final = 0.214817 3.9652e-10 Force max component initial, final = 0.173267 2.32021e-10 Final line search alpha, max atom move = 1 2.32021e-10 Iterations, force evaluations = 800 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50955 | 0.50955 | 0.50955 | 0.0 | 72.98 Neigh | 0.097336 | 0.097336 | 0.097336 | 0.0 | 13.94 Comm | 0.017632 | 0.017632 | 0.017632 | 0.0 | 2.53 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.10 Other | | 0.07286 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 244 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416473 -235.19362 -235.19362 -91.507581 -70.571929 -69.996515 -133.9543 -235.19362 0 416500 -235.19373 -235.19373 -15.035159 -18.698591 -18.34306 -8.0638273 -235.19373 0 416600 -235.19384 -235.19384 -2.5496777 0.065449838 -0.1140585 -7.6004245 -235.19384 0 416700 -235.1939 -235.1939 -11.223174 -9.4395974 -8.8261397 -15.403785 -235.1939 0 416800 -235.19392 -235.19392 -0.010074881 -0.46484927 0.3373495 0.097275133 -235.19392 0 416900 -235.19392 -235.19392 0.014692048 0.042282971 -0.034040312 0.035833484 -235.19392 0 417000 -235.19392 -235.19392 0.038668862 0.031385588 0.029939969 0.054681031 -235.19392 0 417100 -235.19392 -235.19392 -0.02787331 -0.030695997 -0.016843554 -0.036080378 -235.19392 0 417200 -235.19392 -235.19392 0.0081202772 0.011915227 0.0083245789 0.0041210252 -235.19392 0 417300 -235.19392 -235.19392 0.0024494449 0.0041434842 0.0013829938 0.0018218567 -235.19392 0 417400 -235.19392 -235.19392 -0.00029053342 -0.0015914551 0.00036623431 0.00035362049 -235.19392 0 417500 -235.19392 -235.19392 1.8865082e-05 0.00018370582 -0.00011375983 -1.3350746e-05 -235.19392 0 417600 -235.19392 -235.19392 -5.6288508e-05 -6.9508176e-05 -4.6240834e-05 -5.3116514e-05 -235.19392 0 417700 -235.19392 -235.19392 1.6846791e-05 1.8227707e-05 1.8564356e-05 1.374831e-05 -235.19392 0 417704 -235.19392 -235.19392 6.2677445e-08 -6.4515108e-07 -3.5836462e-06 4.4168296e-06 -235.19392 0 Loop time of 1.09727 on 1 procs for 1231 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193619014 -235.193918062 -235.193918062 Force two-norm initial, final = 0.360093 1.25152e-08 Force max component initial, final = 0.287889 9.49263e-09 Final line search alpha, max atom move = 1 9.49263e-09 Iterations, force evaluations = 1231 2461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72213 | 0.72213 | 0.72213 | 0.0 | 65.81 Neigh | 0.20627 | 0.20627 | 0.20627 | 0.0 | 18.80 Comm | 0.073281 | 0.073281 | 0.073281 | 0.0 | 6.68 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.10 Other | | 0.09421 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 448 Dangerous builds = 428 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417704 -235.19274 -235.19274 -134.76711 -107.03591 -103.5429 -193.72254 -235.19274 0 417800 -235.19317 -235.19317 -12.634743 -11.549244 -11.589288 -14.765696 -235.19317 0 417900 -235.19328 -235.19328 -2.7390371 -7.160503 -6.7567856 5.7001773 -235.19328 0 418000 -235.19332 -235.19332 4.4497338 5.9011473 5.754977 1.6930772 -235.19332 0 418100 -235.1934 -235.1934 0.12908638 0.3257294 -0.095253952 0.1567837 -235.1934 0 418200 -235.19342 -235.19342 0.77462823 1.5810099 -0.4560762 1.198951 -235.19342 0 418300 -235.19342 -235.19342 0.0025758519 -0.0070223614 0.00084709344 0.013902824 -235.19342 0 418400 -235.19342 -235.19342 0.01451087 0.0028842241 0.013354322 0.027294063 -235.19342 0 418500 -235.19342 -235.19342 -1.0299963e-05 5.342214e-05 -7.0749973e-05 -1.3572058e-05 -235.19342 0 418600 -235.19342 -235.19342 -6.0216481e-06 -6.1595053e-06 -6.4303824e-06 -5.4750567e-06 -235.19342 0 418700 -235.19342 -235.19342 -4.7750915e-06 -5.3823617e-06 -5.0689367e-06 -3.873976e-06 -235.19342 0 418756 -235.19342 -235.19342 -5.258955e-07 -6.6993317e-07 -4.9426454e-07 -4.134888e-07 -235.19342 0 Loop time of 1.15222 on 1 procs for 1052 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192742773 -235.193416544 -235.193416544 Force two-norm initial, final = 0.527339 1.99908e-09 Force max component initial, final = 0.416291 1.43935e-09 Final line search alpha, max atom move = 1 1.43935e-09 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65104 | 0.65104 | 0.65104 | 0.0 | 56.50 Neigh | 0.31334 | 0.31334 | 0.31334 | 0.0 | 27.19 Comm | 0.045262 | 0.045262 | 0.045262 | 0.0 | 3.93 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.09 Other | | 0.1413 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 740 Dangerous builds = 718 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418756 -235.19477 -235.19477 -221.45383 -186.14537 -137.20496 -341.01117 -235.19477 0 418800 -235.1962 -235.1962 37.73066 51.522031 48.182405 13.487545 -235.1962 0 418900 -235.1974 -235.1974 -25.816195 -22.500637 -23.199176 -31.748774 -235.1974 0 419000 -235.1978 -235.1978 -6.7442817 -17.460693 -14.725117 11.952965 -235.1978 0 419100 -235.19797 -235.19797 9.8110698 12.867572 12.064597 4.5010404 -235.19797 0 419200 -235.19832 -235.19832 -1.412013 -1.2050835 -1.2566917 -1.7742637 -235.19832 0 419300 -235.1984 -235.1984 0.13207323 0.18475298 -1.1319326 1.3433993 -235.1984 0 419400 -235.1984 -235.1984 0.1953459 0.35513942 0.0068421486 0.22405611 -235.1984 0 419500 -235.1984 -235.1984 -0.00087796936 -0.0026459306 0.00018771081 -0.00017568827 -235.1984 0 419600 -235.1984 -235.1984 0.00014123744 0.00057492824 -0.00038821067 0.00023699476 -235.1984 0 419700 -235.1984 -235.1984 0.00011041582 -0.00056553709 -0.0011405059 0.0020372905 -235.1984 0 419800 -235.1984 -235.1984 0.0028214942 0.0030654633 0.0028147399 0.0025842793 -235.1984 0 419844 -235.1984 -235.1984 9.4021017e-08 1.6684581e-06 3.2935021e-06 -4.6798971e-06 -235.1984 0 Loop time of 1.24866 on 1 procs for 1088 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194774076 -235.198399608 -235.198399608 Force two-norm initial, final = 0.891649 7.72565e-08 Force max component initial, final = 0.732661 1.51462e-08 Final line search alpha, max atom move = 0.5 7.57308e-09 Iterations, force evaluations = 1088 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63223 | 0.63223 | 0.63223 | 0.0 | 50.63 Neigh | 0.38848 | 0.38848 | 0.38848 | 0.0 | 31.11 Comm | 0.067306 | 0.067306 | 0.067306 | 0.0 | 5.39 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.016723 | 0.016723 | 0.016723 | 0.0 | 1.34 Other | | 0.1437 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 772 Dangerous builds = 674 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419844 -235.21462 -235.21462 -246.31129 -183.66493 -151.30484 -403.96411 -235.21462 0 419900 -235.21712 -235.21712 34.528419 49.411201 45.27086 8.9031956 -235.21712 0 420000 -235.21857 -235.21857 -24.254043 -21.662946 -22.184581 -28.914601 -235.21857 0 420100 -235.21902 -235.21902 -8.1365828 -17.44517 -14.998179 8.0336002 -235.21902 0 420200 -235.2194 -235.2194 3.9566561 -10.337815 -7.0252147 29.232998 -235.2194 0 420300 -235.21967 -235.21967 -1.8360956 10.307582 -12.66521 -3.1506586 -235.21967 0 420400 -235.21971 -235.21971 -0.84890795 -2.165001 -0.54695605 0.1652332 -235.21971 0 420500 -235.21971 -235.21971 -0.058967914 -0.16589346 0.059419211 -0.070429497 -235.21971 0 420600 -235.21971 -235.21971 0.017497753 0.016814471 0.017321651 0.018357138 -235.21971 0 420700 -235.21971 -235.21971 -3.3505695e-06 -9.9900397e-05 7.5619999e-05 1.4228689e-05 -235.21971 0 420800 -235.21971 -235.21971 -7.0842982e-07 -8.259376e-07 -4.7677784e-06 3.4684266e-06 -235.21971 0 420855 -235.21971 -235.21971 -8.5394452e-08 -7.0453693e-07 -1.5376877e-07 6.0212234e-07 -235.21971 0 Loop time of 1.13931 on 1 procs for 1011 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.214616534 -235.219711848 -235.219711848 Force two-norm initial, final = 1.01574 2.69055e-09 Force max component initial, final = 0.867583 1.51262e-09 Final line search alpha, max atom move = 1 1.51262e-09 Iterations, force evaluations = 1011 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65433 | 0.65433 | 0.65433 | 0.0 | 57.43 Neigh | 0.28473 | 0.28473 | 0.28473 | 0.0 | 24.99 Comm | 0.065233 | 0.065233 | 0.065233 | 0.0 | 5.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.09 Other | | 0.1338 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 750 Dangerous builds = 661 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420855 -235.24724 -235.24724 -197.77536 -118.52183 -140.5107 -334.29355 -235.24724 0 420900 -235.24868 -235.24868 -37.960015 -48.310941 -46.171341 -19.397763 -235.24868 0 421000 -235.24942 -235.24942 -6.933111 1.0647708 -0.31309281 -21.551011 -235.24942 0 421100 -235.24965 -235.24965 7.4124318 3.0658789 3.7422266 15.42919 -235.24965 0 421200 -235.24975 -235.24975 -6.9556716 -9.2481852 -8.8098369 -2.8089926 -235.24975 0 421300 -235.25002 -235.25002 -4.9651017 -0.26040487 -7.3286419 -7.3062585 -235.25002 0 421400 -235.25005 -235.25005 -0.057336681 -0.074661755 -0.06105699 -0.036291297 -235.25005 0 421500 -235.25005 -235.25005 -0.1656489 0.16394552 0.0256752 -0.68656743 -235.25005 0 421600 -235.25005 -235.25005 -0.024925501 -0.036296062 -0.041550912 0.0030704726 -235.25005 0 421700 -235.25005 -235.25005 0.00073005672 0.0010607842 0.00032999461 0.00079939132 -235.25005 0 421757 -235.25005 -235.25005 3.1886508e-07 4.2569046e-05 -4.5193795e-05 3.5813446e-06 -235.25005 0 Loop time of 1.05481 on 1 procs for 902 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.247244192 -235.250045672 -235.250045672 Force two-norm initial, final = 0.82563 1.66206e-07 Force max component initial, final = 0.717642 9.6992e-08 Final line search alpha, max atom move = 0.5 4.8496e-08 Iterations, force evaluations = 902 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55287 | 0.55287 | 0.55287 | 0.0 | 52.41 Neigh | 0.34468 | 0.34468 | 0.34468 | 0.0 | 32.68 Comm | 0.058347 | 0.058347 | 0.058347 | 0.0 | 5.53 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.09 Other | | 0.0978 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 743 Dangerous builds = 659 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421757 -235.27684 -235.27684 -175.01672 -100.76863 -142.82379 -281.45773 -235.27684 0 421800 -235.2776 -235.2776 -12.300197 1.2878389 0.49776469 -38.686193 -235.2776 0 421900 -235.2781 -235.2781 13.030817 6.8352636 6.9993331 25.257855 -235.2781 0 422000 -235.27826 -235.27826 -9.6989029 -12.302431 -12.145874 -4.6484031 -235.27826 0 422100 -235.27834 -235.27834 -2.8672376 0.45715331 0.33903299 -9.3978992 -235.27834 0 422200 -235.27855 -235.27855 -1.7538293 -2.162859 -1.9630431 -1.1355858 -235.27855 0 422300 -235.27856 -235.27856 0.14263262 -2.3636667 2.0402021 0.75136243 -235.27856 0 422400 -235.27856 -235.27856 0.032241264 -0.052661715 -0.0014399929 0.1508255 -235.27856 0 422500 -235.27856 -235.27856 -6.7662871e-05 0.010530229 -0.0076979544 -0.0030352632 -235.27856 0 422557 -235.27856 -235.27856 0.00011164416 0.0011585317 3.2442813e-05 -0.00085604202 -235.27856 0 Loop time of 0.993214 on 1 procs for 800 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.276842166 -235.278562568 -235.278562568 Force two-norm initial, final = 0.715398 6.83716e-06 Force max component initial, final = 0.604019 2.48487e-06 Final line search alpha, max atom move = 1 2.48487e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45812 | 0.45812 | 0.45812 | 0.0 | 46.13 Neigh | 0.35532 | 0.35532 | 0.35532 | 0.0 | 35.77 Comm | 0.073502 | 0.073502 | 0.073502 | 0.0 | 7.40 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.08 Other | | 0.1054 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 820 Dangerous builds = 786 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422557 -235.29838 -235.29838 -164.62594 -98.273421 -142.40729 -253.1971 -235.29838 0 422600 -235.29933 -235.29933 -6.7329856 -0.22466654 0.30678587 -20.281076 -235.29933 0 422700 -235.29946 -235.29946 7.6951738 4.5031322 4.1957811 14.386608 -235.29946 0 422800 -235.29953 -235.29953 -6.823727 -8.5476787 -8.6845261 -3.2389762 -235.29953 0 422900 -235.29957 -235.29957 -2.1872249 0.23938826 0.4624659 -7.2635287 -235.29957 0 423000 -235.29974 -235.29974 1.0051459 3.9030288 -2.4802727 1.5926815 -235.29974 0 423100 -235.29975 -235.29975 0.20222336 0.37642799 0.33133989 -0.1010978 -235.29975 0 423200 -235.29975 -235.29975 -0.0026741806 -0.1050209 -0.10852257 0.20552093 -235.29975 0 423300 -235.29975 -235.29975 0.033453857 0.03489602 0.03203126 0.03343429 -235.29975 0 423400 -235.29975 -235.29975 -0.0022732864 -0.0019673807 -0.007621736 0.0027692576 -235.29975 0 423500 -235.29975 -235.29975 -0.0051947097 0.0047958375 0.0096079182 -0.029987885 -235.29975 0 423600 -235.29975 -235.29975 -0.0032647284 0.0018888508 -0.013641781 0.0019587451 -235.29975 0 423700 -235.29975 -235.29975 -4.1161328e-05 -0.00048942083 0.00050429808 -0.00013836124 -235.29975 0 423800 -235.29975 -235.29975 -7.1893217e-08 -9.5802308e-07 7.4539481e-07 -3.0513758e-09 -235.29975 0 423900 -235.29975 -235.29975 -2.8890919e-10 -9.8742523e-10 1.111253e-09 -9.9055532e-10 -235.29975 0 423918 -235.29975 -235.29975 1.685444e-09 3.8713918e-09 3.1069424e-09 -1.9220024e-09 -235.29975 0 Loop time of 1.38247 on 1 procs for 1361 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.298382122 -235.299750424 -235.299750424 Force two-norm initial, final = 0.661095 1.59056e-11 Force max component initial, final = 0.543213 8.30125e-12 Final line search alpha, max atom move = 1 8.30125e-12 Iterations, force evaluations = 1361 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87712 | 0.87712 | 0.87712 | 0.0 | 63.45 Neigh | 0.30391 | 0.30391 | 0.30391 | 0.0 | 21.98 Comm | 0.046487 | 0.046487 | 0.046487 | 0.0 | 3.36 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.02 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.09 Other | | 0.1534 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 720 Dangerous builds = 671 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423918 -235.31188 -235.31188 -158.8404 -98.93151 -133.39947 -244.19022 -235.31188 0 424000 -235.31337 -235.31337 -25.53146 -21.705227 -10.831394 -44.05776 -235.31337 0 424100 -235.31342 -235.31342 0.20702167 -0.00072500855 1.197481 -0.57569095 -235.31342 0 424200 -235.31342 -235.31342 0.057958189 0.2716413 0.026640384 -0.12440712 -235.31342 0 424300 -235.31342 -235.31342 -0.01990181 -0.016113202 -0.089237247 0.045645018 -235.31342 0 424400 -235.31342 -235.31342 -0.019379522 0.013337063 -0.03047955 -0.04099608 -235.31342 0 424500 -235.31342 -235.31342 -0.012751599 -0.0024415666 -0.017543851 -0.018269381 -235.31342 0 424600 -235.31342 -235.31342 -0.0027139421 -0.0079630893 0.0013634641 -0.0015422012 -235.31342 0 424700 -235.31342 -235.31342 -2.1853056e-05 -0.0003028961 -0.00037676597 0.0006141029 -235.31342 0 424800 -235.31342 -235.31342 2.2234752e-05 1.9069136e-05 2.3691049e-05 2.3944071e-05 -235.31342 0 424900 -235.31342 -235.31342 -3.4066054e-08 -3.9393738e-07 9.1646687e-07 -6.2472764e-07 -235.31342 0 425000 -235.31342 -235.31342 1.7938724e-09 1.7602555e-10 3.897988e-09 1.3076035e-09 -235.31342 0 425035 -235.31342 -235.31342 1.2858837e-09 2.2156078e-09 2.9237156e-09 -1.2816724e-09 -235.31342 0 Loop time of 0.857926 on 1 procs for 1117 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311876507 -235.313420281 -235.313420281 Force two-norm initial, final = 0.636557 1.94825e-11 Force max component initial, final = 0.523738 6.44761e-12 Final line search alpha, max atom move = 1 6.44761e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61896 | 0.61896 | 0.61896 | 0.0 | 72.15 Neigh | 0.06388 | 0.06388 | 0.06388 | 0.0 | 7.45 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 2.24 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.12 Other | | 0.1546 | | | 18.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425035 -235.32052 -235.32052 -146.58088 -87.304055 -112.74329 -239.69529 -235.32052 0 425100 -235.32139 -235.32139 23.530722 14.769916 12.555407 43.266843 -235.32139 0 425200 -235.32194 -235.32194 -19.099472 -23.224732 -24.590826 -9.4828579 -235.32194 0 425300 -235.3222 -235.3222 -5.455735 -0.44832525 1.0587139 -16.977594 -235.3222 0 425400 -235.32262 -235.32262 -13.571669 -20.711154 -17.018811 -2.985041 -235.32262 0 425500 -235.32282 -235.32282 -7.1758347 -7.8003695 -6.8944764 -6.8326584 -235.32282 0 425600 -235.32282 -235.32282 0.514566 1.1912218 0.088971373 0.26350485 -235.32282 0 425700 -235.32282 -235.32282 -0.00013172908 0.0062190485 -0.016316388 0.0097021521 -235.32282 0 425800 -235.32282 -235.32282 0.00026754786 0.00070124581 -0.0010552188 0.0011566165 -235.32282 0 425900 -235.32282 -235.32282 3.5953279e-05 -0.00010172972 -0.00013243683 0.00034202639 -235.32282 0 426000 -235.32282 -235.32282 4.7416458e-05 4.6816243e-05 4.7358188e-05 4.8074943e-05 -235.32282 0 426092 -235.32282 -235.32282 -4.7922645e-09 1.0320503e-06 -1.2572732e-06 2.1084611e-07 -235.32282 0 Loop time of 1.14097 on 1 procs for 1057 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.320522971 -235.322822447 -235.322822447 Force two-norm initial, final = 0.602051 1.56309e-08 Force max component initial, final = 0.513937 3.29424e-09 Final line search alpha, max atom move = 0.5 1.64712e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57849 | 0.57849 | 0.57849 | 0.0 | 50.70 Neigh | 0.30908 | 0.30908 | 0.30908 | 0.0 | 27.09 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 10.57 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.09 Other | | 0.1315 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 719 Dangerous builds = 628 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426092 -235.33079 -235.33079 -163.25758 -84.628201 -122.24985 -282.89469 -235.33079 0 426100 -235.33443 -235.33443 -158.68965 -188.29642 -130.28293 -157.4896 -235.33443 0 426200 -235.33725 -235.33725 4.8611114 6.8140174 7.8033518 -0.034035012 -235.33725 0 426300 -235.33735 -235.33735 5.7548228 8.0311373 9.8884441 -0.65511304 -235.33735 0 426400 -235.33738 -235.33738 -0.10315039 0.1359828 -0.1377301 -0.30770388 -235.33738 0 426500 -235.33738 -235.33738 -0.065832641 -0.082592115 -0.036549822 -0.078355987 -235.33738 0 426600 -235.33738 -235.33738 -0.022954961 -0.055589768 0.0005576441 -0.013832759 -235.33738 0 426700 -235.33738 -235.33738 0.024540667 0.012933884 0.027262925 0.033425194 -235.33738 0 426800 -235.33738 -235.33738 0.0068722461 0.005228149 0.0045583953 0.010830194 -235.33738 0 426900 -235.33738 -235.33738 0.00010636897 0.00010485118 0.00023625752 -2.2001799e-05 -235.33738 0 427000 -235.33738 -235.33738 4.7543405e-05 7.1871424e-05 4.9578122e-05 2.118067e-05 -235.33738 0 427100 -235.33738 -235.33738 6.9414756e-07 5.9168991e-07 9.6818715e-07 5.2256561e-07 -235.33738 0 427191 -235.33738 -235.33738 -4.3560735e-08 -4.3609107e-08 -4.2786942e-08 -4.4286155e-08 -235.33738 0 Loop time of 0.926393 on 1 procs for 1099 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.330786782 -235.337380228 -235.337380228 Force two-norm initial, final = 0.693078 1.61895e-10 Force max component initial, final = 0.606328 9.49399e-11 Final line search alpha, max atom move = 1 9.49399e-11 Iterations, force evaluations = 1099 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60296 | 0.60296 | 0.60296 | 0.0 | 65.09 Neigh | 0.14523 | 0.14523 | 0.14523 | 0.0 | 15.68 Comm | 0.039246 | 0.039246 | 0.039246 | 0.0 | 4.24 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.12 Other | | 0.1377 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 279 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427191 -235.35454 -235.35454 -82.284339 -38.373262 -43.063921 -165.41583 -235.35454 0 427200 -235.35613 -235.35613 -48.398496 -39.458939 -47.5302 -58.206348 -235.35613 0 427300 -235.35656 -235.35656 -1.8967725 -2.1283 -3.8930988 0.33108143 -235.35656 0 427400 -235.35658 -235.35658 0.13112969 0.087550222 0.29521299 0.01062585 -235.35658 0 427500 -235.35658 -235.35658 -0.00096705593 0.089306312 -0.026630855 -0.065576624 -235.35658 0 427600 -235.35658 -235.35658 0.0081523721 0.0013669351 0.0051120425 0.017978139 -235.35658 0 427700 -235.35658 -235.35658 0.0032457266 0.012570326 0.0055414554 -0.008374602 -235.35658 0 427800 -235.35658 -235.35658 0.0079430749 0.0058164401 0.0074724546 0.01054033 -235.35658 0 427900 -235.35658 -235.35658 0.00079302695 0.00087113306 0.0010806417 0.00042730612 -235.35658 0 427968 -235.35658 -235.35658 -2.2305162e-08 -3.6264723e-08 4.1180854e-07 -4.424593e-07 -235.35658 0 Loop time of 0.680861 on 1 procs for 777 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.354544117 -235.356576018 -235.356576018 Force two-norm initial, final = 0.384748 4.75242e-09 Force max component initial, final = 0.354301 1.33755e-09 Final line search alpha, max atom move = 0.5 6.68773e-10 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46659 | 0.46659 | 0.46659 | 0.0 | 68.53 Neigh | 0.088855 | 0.088855 | 0.088855 | 0.0 | 13.05 Comm | 0.016486 | 0.016486 | 0.016486 | 0.0 | 2.42 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.11 Other | | 0.108 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 150 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 : 427968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427968 -235.36535 -235.36535 32.199798 21.827533 39.847797 34.924062 -235.36535 0 428000 -235.36538 -235.36538 -1.006619 -2.1373461 -2.1715639 1.2890529 -235.36538 0 428100 -235.36538 -235.36538 0.061371175 0.15836223 -0.013507349 0.039258648 -235.36538 0 428200 -235.36538 -235.36538 0.025796254 -0.017740674 0.067973564 0.027155873 -235.36538 0 428300 -235.36538 -235.36538 0.074268988 -0.020721892 0.069685584 0.17384327 -235.36538 0 428400 -235.36538 -235.36538 -0.03203699 -0.044284454 -0.054212266 0.002385749 -235.36538 0 428500 -235.36538 -235.36538 -0.019425971 -0.012144299 -0.020105603 -0.026028009 -235.36538 0 428600 -235.36538 -235.36538 -0.0025558395 -0.0045855122 0.0053129189 -0.0083949251 -235.36538 0 428700 -235.36538 -235.36538 0.0010918791 0.00099538694 0.0011751347 0.0011051157 -235.36538 0 428800 -235.36538 -235.36538 -4.0172127e-05 -7.5300126e-06 -9.2410436e-05 -2.0575932e-05 -235.36538 0 428900 -235.36538 -235.36538 -2.943241e-05 -4.9211296e-05 -1.7578269e-05 -2.1507665e-05 -235.36538 0 429000 -235.36538 -235.36538 -0.00018730611 -0.0002600909 -9.8198194e-05 -0.00020362924 -235.36538 0 429031 -235.36538 -235.36538 2.5828074e-07 -6.9357567e-06 -1.0607506e-05 1.8318105e-05 -235.36538 0 Loop time of 0.760474 on 1 procs for 1063 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.365348768 -235.365381447 -235.365381447 Force two-norm initial, final = 0.123076 1.33976e-07 Force max component initial, final = 0.0853287 3.92276e-08 Final line search alpha, max atom move = 0.5 1.96138e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62736 | 0.62736 | 0.62736 | 0.0 | 82.50 Neigh | 0.020578 | 0.020578 | 0.020578 | 0.0 | 2.71 Comm | 0.025261 | 0.025261 | 0.025261 | 0.0 | 3.32 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.14 Other | | 0.08603 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429031 -235.36139 -235.36139 126.17259 78.181324 88.444922 211.89152 -235.36139 0 429100 -235.36282 -235.36282 -6.1494568 -7.7190172 -8.5500761 -2.1792769 -235.36282 0 429200 -235.36285 -235.36285 -0.70429474 1.0729563 2.0806343 -5.2664748 -235.36285 0 429300 -235.36299 -235.36299 -6.6633454 -7.4918189 -6.5951051 -5.9031124 -235.36299 0 429400 -235.36301 -235.36301 -0.011085992 0.056197895 0.083995389 -0.17345126 -235.36301 0 429500 -235.36301 -235.36301 -0.00040367211 -0.02065868 -0.02289591 0.042343573 -235.36301 0 429600 -235.36301 -235.36301 0.020536981 0.028736985 0.043462841 -0.010588883 -235.36301 0 429672 -235.36301 -235.36301 -0.010205745 -0.0052899376 -0.0057690707 -0.019558228 -235.36301 0 Loop time of 0.669992 on 1 procs for 641 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.361385883 -235.363006831 -235.363006831 Force two-norm initial, final = 0.525007 4.51849e-05 Force max component initial, final = 0.453768 4.18801e-05 Final line search alpha, max atom move = 1 4.18801e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33405 | 0.33405 | 0.33405 | 0.0 | 49.86 Neigh | 0.1734 | 0.1734 | 0.1734 | 0.0 | 25.88 Comm | 0.050348 | 0.050348 | 0.050348 | 0.0 | 7.51 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.1115 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 371 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429672 -235.35375 -235.35375 180.73888 114.71032 116.13139 311.37493 -235.35375 0 429700 -235.35704 -235.35704 -41.375097 -11.525914 -62.019178 -50.580199 -235.35704 0 429800 -235.35727 -235.35727 -0.44878828 0.90309732 0.38016713 -2.6296293 -235.35727 0 429900 -235.35732 -235.35732 0.18695951 0.36838444 0.31453728 -0.12204318 -235.35732 0 430000 -235.35732 -235.35732 0.012207263 -0.0078977586 -0.0042983503 0.048817897 -235.35732 0 430100 -235.35732 -235.35732 -0.001397782 -0.0053157622 0.0023886887 -0.0012662724 -235.35732 0 430200 -235.35732 -235.35732 -1.0529996e-06 -9.7389152e-06 2.8549883e-06 3.724928e-06 -235.35732 0 430300 -235.35732 -235.35732 3.5780562e-07 2.1757904e-06 -2.1014529e-06 9.9907938e-07 -235.35732 0 430400 -235.35732 -235.35732 5.8829322e-10 2.878749e-08 -7.7586628e-09 -1.9263948e-08 -235.35732 0 430434 -235.35732 -235.35732 3.2031689e-09 1.7094425e-09 3.7616578e-09 4.1384062e-09 -235.35732 0 Loop time of 0.591081 on 1 procs for 762 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353752313 -235.357322363 -235.357322363 Force two-norm initial, final = 0.762508 1.37834e-11 Force max component initial, final = 0.667006 8.86402e-12 Final line search alpha, max atom move = 1 8.86402e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41926 | 0.41926 | 0.41926 | 0.0 | 70.93 Neigh | 0.073756 | 0.073756 | 0.073756 | 0.0 | 12.48 Comm | 0.027181 | 0.027181 | 0.027181 | 0.0 | 4.60 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.12 Other | | 0.06999 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 148 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 : 430434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430434 -235.34672 -235.34672 165.76337 102.19523 116.59313 278.50174 -235.34672 0 430500 -235.34856 -235.34856 -4.6296053 -0.73825122 0.39868368 -13.549248 -235.34856 0 430600 -235.34867 -235.34867 11.010597 8.6181637 7.8809734 16.532654 -235.34867 0 430700 -235.34873 -235.34873 -7.0359431 -8.5752355 -8.9307523 -3.6018415 -235.34873 0 430800 -235.34881 -235.34881 -5.761017 -1.3102165 -0.20887628 -15.763958 -235.34881 0 430900 -235.34896 -235.34896 -0.44188961 -1.1942621 -1.423207 1.2918003 -235.34896 0 431000 -235.34897 -235.34897 0.097766935 0.50814532 -0.22133842 0.0064939079 -235.34897 0 431100 -235.34897 -235.34897 -0.11064279 -0.21829475 -0.013843165 -0.099790448 -235.34897 0 431200 -235.34897 -235.34897 -4.0335283e-06 4.2951146e-05 0.00019159734 -0.00024664907 -235.34897 0 431300 -235.34897 -235.34897 0.00013666905 8.3823673e-05 0.0002039568 0.00012222668 -235.34897 0 431400 -235.34897 -235.34897 3.5945229e-05 7.7542955e-05 -2.5523606e-05 5.5816337e-05 -235.34897 0 431424 -235.34897 -235.34897 1.1415284e-06 0.00018460046 -8.0078474e-05 -0.0001010974 -235.34897 0 Loop time of 1.16315 on 1 procs for 990 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.346724533 -235.348970828 -235.348970828 Force two-norm initial, final = 0.689999 5.03238e-07 Force max component initial, final = 0.596832 3.95806e-07 Final line search alpha, max atom move = 1 3.95806e-07 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66719 | 0.66719 | 0.66719 | 0.0 | 57.36 Neigh | 0.34082 | 0.34082 | 0.34082 | 0.0 | 29.30 Comm | 0.032518 | 0.032518 | 0.032518 | 0.0 | 2.80 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.09 Other | | 0.1214 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 746 Dangerous builds = 684 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431424 -235.32264 -235.32264 77.642494 40.490133 21.559991 170.87736 -235.32264 0 431500 -235.32377 -235.32377 -2.5518582 -3.0061978 -3.1306634 -1.5187134 -235.32377 0 431600 -235.3238 -235.3238 -3.8086575 -3.7165291 -5.7830304 -1.9264132 -235.3238 0 431700 -235.32381 -235.32381 0.12938361 0.23142413 0.086013333 0.07071336 -235.32381 0 431800 -235.32381 -235.32381 -0.052666172 0.0052313205 -0.14370293 -0.019526909 -235.32381 0 431900 -235.32381 -235.32381 -0.0021927295 -0.0007013436 0.0032071087 -0.0090839537 -235.32381 0 432000 -235.32381 -235.32381 -0.0072573126 -0.0058141629 -0.0067898866 -0.0091678882 -235.32381 0 432022 -235.32381 -235.32381 -0.010663496 -0.011382113 -0.0087058033 -0.011902573 -235.32381 0 Loop time of 0.510139 on 1 procs for 598 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.32264307 -235.323806889 -235.323806889 Force two-norm initial, final = 0.386378 4.04756e-05 Force max component initial, final = 0.366318 2.55114e-05 Final line search alpha, max atom move = 1 2.55114e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26519 | 0.26519 | 0.26519 | 0.0 | 51.98 Neigh | 0.097814 | 0.097814 | 0.097814 | 0.0 | 19.17 Comm | 0.044501 | 0.044501 | 0.044501 | 0.0 | 8.72 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.11 Other | | 0.102 | | | 19.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 164 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 : 432022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432022 -235.30385 -235.30385 116.28744 58.11384 89.480096 201.26837 -235.30385 0 432100 -235.30475 -235.30475 -3.6049866 -4.5740072 -3.2633711 -2.9775816 -235.30475 0 432200 -235.30476 -235.30476 0.055378092 0.73954479 -0.077687441 -0.49572308 -235.30476 0 432300 -235.30477 -235.30477 -0.030699114 0.025984729 -0.14268 0.02459793 -235.30477 0 432400 -235.30477 -235.30477 -0.072393108 0.11631405 0.14390468 -0.47739805 -235.30477 0 432500 -235.30477 -235.30477 -0.014091586 -0.035766667 -0.014081029 0.0075729373 -235.30477 0 432600 -235.30477 -235.30477 -0.010511999 -0.019659905 -0.0037788974 -0.0080971955 -235.30477 0 432700 -235.30477 -235.30477 -0.00047262849 -0.0023297377 0.0011342031 -0.00022235096 -235.30477 0 432734 -235.30477 -235.30477 -1.8772734e-06 -3.3809853e-05 -2.9925072e-05 5.8103105e-05 -235.30477 0 Loop time of 0.550788 on 1 procs for 712 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.303854692 -235.304765959 -235.304765959 Force two-norm initial, final = 0.491867 6.37222e-07 Force max component initial, final = 0.431538 1.51684e-07 Final line search alpha, max atom move = 0.5 7.58419e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38033 | 0.38033 | 0.38033 | 0.0 | 69.05 Neigh | 0.06031 | 0.06031 | 0.06031 | 0.0 | 10.95 Comm | 0.013325 | 0.013325 | 0.013325 | 0.0 | 2.42 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.13 Other | | 0.09599 | | | 17.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 112 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432734 -235.27629 -235.27629 99.025714 30.552455 74.208956 192.31573 -235.27629 0 432800 -235.27705 -235.27705 -2.8277057 -6.8781747 -6.7246676 5.1197251 -235.27705 0 432900 -235.27708 -235.27708 6.641777 7.6115565 7.5286156 4.7851587 -235.27708 0 433000 -235.27719 -235.27719 -1.0529015 -1.2093615 -0.44057245 -1.5087705 -235.27719 0 433100 -235.2772 -235.2772 0.04388533 -0.026953531 0.12170168 0.036907839 -235.2772 0 433200 -235.2772 -235.2772 -0.0067669751 -0.018694627 -0.017201917 0.015595619 -235.2772 0 433300 -235.2772 -235.2772 0.038846152 0.046779595 0.014562541 0.055196319 -235.2772 0 433400 -235.2772 -235.2772 -0.00086941584 0.0014378456 0.0067452512 -0.010791344 -235.2772 0 433500 -235.2772 -235.2772 -0.029850591 -0.029937744 -0.037050674 -0.022563354 -235.2772 0 433549 -235.2772 -235.2772 0.00070502954 0.00095635505 0.00059470016 0.00056403341 -235.2772 0 Loop time of 0.812555 on 1 procs for 815 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.276290191 -235.277195571 -235.277195571 Force two-norm initial, final = 0.451089 4.01427e-06 Force max component initial, final = 0.412437 2.05195e-06 Final line search alpha, max atom move = 1 2.05195e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46891 | 0.46891 | 0.46891 | 0.0 | 57.71 Neigh | 0.18552 | 0.18552 | 0.18552 | 0.0 | 22.83 Comm | 0.053434 | 0.053434 | 0.053434 | 0.0 | 6.58 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.10 Other | | 0.1038 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 383 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433549 -235.24468 -235.24468 114.08619 43.952121 68.875566 229.43089 -235.24468 0 433600 -235.24603 -235.24603 7.023159 8.8671647 8.5502771 3.6520352 -235.24603 0 433700 -235.24607 -235.24607 -4.7859366 -4.2935181 -4.3400942 -5.7241976 -235.24607 0 433800 -235.24619 -235.24619 0.5570364 1.2865346 -0.05369032 0.43826495 -235.24619 0 433900 -235.24623 -235.24623 0.57411855 1.3648553 -0.47014912 0.82764943 -235.24623 0 434000 -235.24623 -235.24623 0.01473638 -0.10867951 0.028275126 0.12461352 -235.24623 0 434100 -235.24623 -235.24623 0.025310277 0.031207461 -0.0025008159 0.047224185 -235.24623 0 434200 -235.24623 -235.24623 0.011079529 8.640734e-05 0.013273614 0.019878565 -235.24623 0 434300 -235.24623 -235.24623 -0.10008367 -0.16704062 -0.049094472 -0.084115904 -235.24623 0 434400 -235.24623 -235.24623 -3.4975746e-06 -0.0028222264 0.0017591343 0.0010525994 -235.24623 0 434500 -235.24623 -235.24623 1.8611636e-05 0.00011540661 0.0003032171 -0.0003627888 -235.24623 0 434600 -235.24623 -235.24623 -6.9763432e-06 -6.8840533e-06 -2.5484627e-05 1.1439651e-05 -235.24623 0 434608 -235.24623 -235.24623 -1.2893811e-07 -1.4019099e-07 -1.3811459e-07 -1.0850873e-07 -235.24623 0 Loop time of 1.0344 on 1 procs for 1059 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.244683331 -235.246227442 -235.246227442 Force two-norm initial, final = 0.528967 1.58141e-08 Force max component initial, final = 0.492128 3.13832e-09 Final line search alpha, max atom move = 0.5 1.56916e-09 Iterations, force evaluations = 1059 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6043 | 0.6043 | 0.6043 | 0.0 | 58.42 Neigh | 0.25123 | 0.25123 | 0.25123 | 0.0 | 24.29 Comm | 0.072061 | 0.072061 | 0.072061 | 0.0 | 6.97 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.10 Other | | 0.1055 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 422 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434608 -235.21873 -235.21873 151.30471 101.96078 63.816437 288.13692 -235.21873 0 434700 -235.2219 -235.2219 -2.9195299 -3.07856 -2.8038769 -2.8761527 -235.2219 0 434800 -235.22195 -235.22195 0.2539828 -0.067049567 0.92082091 -0.09182295 -235.22195 0 434900 -235.22195 -235.22195 0.019030787 0.019938088 -0.094338916 0.13149319 -235.22195 0 435000 -235.22195 -235.22195 0.016422902 0.022362895 -0.048361263 0.075267076 -235.22195 0 435100 -235.22195 -235.22195 0.033841721 -0.0037571933 0.056184905 0.049097452 -235.22195 0 435142 -235.22195 -235.22195 0.019683999 0.020964245 0.021211074 0.016876679 -235.22195 0 Loop time of 0.443309 on 1 procs for 534 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.218727113 -235.221951606 -235.221951606 Force two-norm initial, final = 0.67992 7.75182e-05 Force max component initial, final = 0.618191 4.55371e-05 Final line search alpha, max atom move = 1 4.55371e-05 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32677 | 0.32677 | 0.32677 | 0.0 | 73.71 Neigh | 0.037681 | 0.037681 | 0.037681 | 0.0 | 8.50 Comm | 0.010536 | 0.010536 | 0.010536 | 0.0 | 2.38 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.11 Other | | 0.06771 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435142 -235.21018 -235.21018 153.47142 137.14866 45.885965 277.37965 -235.21018 0 435200 -235.21329 -235.21329 -3.5562057 -1.1574414 -0.71255746 -8.7986183 -235.21329 0 435300 -235.21337 -235.21337 -0.40027397 -2.8308677 -2.6430634 4.2731092 -235.21337 0 435400 -235.21338 -235.21338 -0.12613071 -0.25874925 -0.20457714 0.084934263 -235.21338 0 435500 -235.21338 -235.21338 0.014924173 0.0054452296 -0.0033688037 0.042696093 -235.21338 0 435600 -235.21338 -235.21338 0.00010043381 -0.0015355259 0.0021906013 -0.000353774 -235.21338 0 435700 -235.21338 -235.21338 0.00035484164 0.0015314875 4.8415114e-05 -0.00051537763 -235.21338 0 435800 -235.21338 -235.21338 0.00011579737 6.7909628e-05 -9.570265e-05 0.00037518512 -235.21338 0 435849 -235.21338 -235.21338 -6.5854905e-06 -5.365056e-06 -7.2558306e-06 -7.135585e-06 -235.21338 0 Loop time of 0.621272 on 1 procs for 707 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.210176185 -235.213380777 -235.213380777 Force two-norm initial, final = 0.681359 3.02348e-07 Force max component initial, final = 0.595312 6.03786e-08 Final line search alpha, max atom move = 0.5 3.01893e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40742 | 0.40742 | 0.40742 | 0.0 | 65.58 Neigh | 0.096883 | 0.096883 | 0.096883 | 0.0 | 15.59 Comm | 0.027778 | 0.027778 | 0.027778 | 0.0 | 4.47 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.11 Other | | 0.08836 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 182 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 : 435849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435849 -235.21212 -235.21212 47.654286 33.533274 20.915043 88.514542 -235.21212 0 435900 -235.21234 -235.21234 3.7864895 5.2810217 5.1650267 0.91342015 -235.21234 0 436000 -235.21235 -235.21235 -0.78343377 -0.82479941 -0.1261166 -1.3993853 -235.21235 0 436100 -235.21235 -235.21235 -0.017111561 0.02730193 -0.10713377 0.028497159 -235.21235 0 436200 -235.21235 -235.21235 -0.053869468 -0.065314445 -0.039064801 -0.05722916 -235.21235 0 436300 -235.21235 -235.21235 -0.0012050662 0.020599959 -0.0041507995 -0.020064358 -235.21235 0 436328 -235.21235 -235.21235 -0.014139854 -0.0033883992 -0.012826558 -0.026204605 -235.21235 0 Loop time of 0.393044 on 1 procs for 479 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.21211881 -235.212346694 -235.212346694 Force two-norm initial, final = 0.21039 6.61843e-05 Force max component initial, final = 0.190029 5.62537e-05 Final line search alpha, max atom move = 1 5.62537e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22283 | 0.22283 | 0.22283 | 0.0 | 56.69 Neigh | 0.04365 | 0.04365 | 0.04365 | 0.0 | 11.11 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 6.49 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.11 Other | | 0.1005 | | | 25.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 72 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 : 436328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436328 -235.21181 -235.21181 20.798477 12.757356 10.450064 39.188009 -235.21181 0 436400 -235.21185 -235.21185 -0.14261127 0.048347041 -0.07301707 -0.40316379 -235.21185 0 436500 -235.21185 -235.21185 -0.0045440934 -0.021669851 -0.015642938 0.023680508 -235.21185 0 436600 -235.21185 -235.21185 0.0021132743 -0.0080633878 -0.039076611 0.053479821 -235.21185 0 436700 -235.21185 -235.21185 -0.00059176016 -0.00072243135 7.6227848e-05 -0.001129077 -235.21185 0 436800 -235.21185 -235.21185 -8.4154832e-05 -0.00083490517 -0.00019813138 0.00078057205 -235.21185 0 436883 -235.21185 -235.21185 0.0001260832 0.00028747809 -2.1317017e-05 0.00011208854 -235.21185 0 Loop time of 0.453619 on 1 procs for 555 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.211807845 -235.211848406 -235.211848406 Force two-norm initial, final = 0.0921671 6.69678e-07 Force max component initial, final = 0.0841378 6.17256e-07 Final line search alpha, max atom move = 1 6.17256e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3081 | 0.3081 | 0.3081 | 0.0 | 67.92 Neigh | 0.011785 | 0.011785 | 0.011785 | 0.0 | 2.60 Comm | 0.030392 | 0.030392 | 0.030392 | 0.0 | 6.70 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.01334 | 0.01334 | 0.01334 | 0.0 | 2.94 Other | | 0.08991 | | | 19.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436883 -235.21182 -235.21182 1.3057201 0.8351467 0.6812638 2.4007498 -235.21182 0 436900 -235.21182 -235.21182 0.058172886 0.059320427 0.059068272 0.05612996 -235.21182 0 436934 -235.21182 -235.21182 -0.0026060791 0.00014946293 -0.0076693469 -0.00029835326 -235.21182 0 Loop time of 0.0348032 on 1 procs for 51 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.21181782 -235.211817975 -235.211817975 Force two-norm initial, final = 0.00570526 2.02419e-05 Force max component initial, final = 0.00515464 1.64669e-05 Final line search alpha, max atom move = 1 1.64669e-05 Iterations, force evaluations = 51 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016016 | 0.016016 | 0.016016 | 0.0 | 46.02 Neigh | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 1.14 Comm | 0.016284 | 0.016284 | 0.016284 | 0.0 | 46.79 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.04 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002063 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 436934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436934 -235.21223 -235.21223 -18.04986 -11.250393 -8.9855624 -33.913625 -235.21223 0 437000 -235.21226 -235.21226 0.73618424 0.73178052 0.71353603 0.76323616 -235.21226 0 437100 -235.21226 -235.21226 -0.028400317 -0.073682433 0.022586004 -0.034104522 -235.21226 0 437200 -235.21226 -235.21226 0.00069756247 0.0001167872 -0.001852094 0.0038279942 -235.21226 0 437271 -235.21226 -235.21226 -0.00038112108 -0.00011229652 0.00024730552 -0.0012783722 -235.21226 0 Loop time of 0.231406 on 1 procs for 337 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.212228555 -235.212259424 -235.212259424 Force two-norm initial, final = 0.0798532 3.88676e-06 Force max component initial, final = 0.072816 2.74488e-06 Final line search alpha, max atom move = 1 2.74488e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20251 | 0.20251 | 0.20251 | 0.0 | 87.51 Neigh | 0.0049715 | 0.0049715 | 0.0049715 | 0.0 | 2.15 Comm | 0.0054786 | 0.0054786 | 0.0054786 | 0.0 | 2.37 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.13 Other | | 0.0181 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 437271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437271 -235.21302 -235.21302 -36.975843 -23.916523 -17.480769 -69.530236 -235.21302 0 437300 -235.21315 -235.21315 -0.30003089 -1.3816427 -1.1522317 1.6337818 -235.21315 0 437400 -235.21316 -235.21316 -0.024143512 0.1830802 0.034589541 -0.29010028 -235.21316 0 437500 -235.21316 -235.21316 0.065776828 0.12016247 0.082035177 -0.0048671619 -235.21316 0 437600 -235.21316 -235.21316 -0.031408864 -0.017279955 -0.014596107 -0.062350528 -235.21316 0 437676 -235.21316 -235.21316 -0.0012316687 -0.0024347797 -7.2534572e-05 -0.0011876917 -235.21316 0 Loop time of 0.349427 on 1 procs for 405 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.213020856 -235.213163201 -235.213163201 Force two-norm initial, final = 0.16382 6.00759e-06 Force max component initial, final = 0.149284 5.2271e-06 Final line search alpha, max atom move = 1 5.2271e-06 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23777 | 0.23777 | 0.23777 | 0.0 | 68.05 Neigh | 0.018033 | 0.018033 | 0.018033 | 0.0 | 5.16 Comm | 0.023747 | 0.023747 | 0.023747 | 0.0 | 6.80 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.12 Other | | 0.06936 | | | 19.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437676 -235.21773 -235.21773 -115.3888 -107.60904 -29.710788 -208.84656 -235.21773 0 437700 -235.21957 -235.21957 12.487748 16.221245 16.946387 4.2956104 -235.21957 0 437800 -235.21968 -235.21968 -9.113671 -8.5263988 -8.5599802 -10.254634 -235.21968 0 437900 -235.21974 -235.21974 -2.6165275 -6.1713904 -5.834404 4.1562119 -235.21974 0 438000 -235.21978 -235.21978 4.0108437 5.3255221 5.1954152 1.5115939 -235.21978 0 438100 -235.21982 -235.21982 -7.1579211 -2.298815 -2.7646163 -16.410332 -235.21982 0 438200 -235.21995 -235.21995 -1.430296 -1.6193696 -1.6452331 -1.0262852 -235.21995 0 438300 -235.21996 -235.21996 1.0445334 0.83313739 1.2888142 1.0116487 -235.21996 0 438400 -235.21996 -235.21996 0.04678422 0.18975365 -0.019761463 -0.02963953 -235.21996 0 438500 -235.21996 -235.21996 4.2490691e-05 -0.0018424367 -0.0017836849 0.0037535937 -235.21996 0 438511 -235.21996 -235.21996 0.0026383858 -0.0009902842 0.0032539103 0.0056515312 -235.21996 0 Loop time of 1.05855 on 1 procs for 835 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.217728807 -235.219957388 -235.219957388 Force two-norm initial, final = 0.515294 1.44597e-05 Force max component initial, final = 0.448373 1.21345e-05 Final line search alpha, max atom move = 1 1.21345e-05 Iterations, force evaluations = 835 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51379 | 0.51379 | 0.51379 | 0.0 | 48.54 Neigh | 0.40419 | 0.40419 | 0.40419 | 0.0 | 38.18 Comm | 0.031598 | 0.031598 | 0.031598 | 0.0 | 2.99 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.08 Other | | 0.108 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 812 Dangerous builds = 736 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438511 -235.23896 -235.23896 -154.26316 -126.04942 -50.586561 -286.15349 -235.23896 0 438600 -235.24251 -235.24251 -11.888678 -16.497925 -9.0182187 -10.14989 -235.24251 0 438700 -235.24254 -235.24254 -0.028785489 -0.052938804 -0.16873698 0.13531932 -235.24254 0 438800 -235.24254 -235.24254 -0.088334883 -0.23247773 0.046601107 -0.079128022 -235.24254 0 438900 -235.24254 -235.24254 0.00099754314 -0.00040551243 0.0030415004 0.00035664145 -235.24254 0 438996 -235.24254 -235.24254 3.2723124e-05 -0.00043778081 -0.00046013294 0.00099608313 -235.24254 0 Loop time of 0.402858 on 1 procs for 485 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.238964652 -235.242541621 -235.242541621 Force two-norm initial, final = 0.689423 2.55973e-06 Force max component initial, final = 0.614172 2.13813e-06 Final line search alpha, max atom move = 1 2.13813e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2627 | 0.2627 | 0.2627 | 0.0 | 65.21 Neigh | 0.039064 | 0.039064 | 0.039064 | 0.0 | 9.70 Comm | 0.010043 | 0.010043 | 0.010043 | 0.0 | 2.49 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.015647 | 0.015647 | 0.015647 | 0.0 | 3.88 Other | | 0.07532 | | | 18.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 130 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 : 438996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438996 -235.27158 -235.27158 -117.49871 -61.045329 -59.337872 -232.11293 -235.27158 0 439000 -235.27185 -235.27185 5.6864401 39.65802 36.299356 -58.898056 -235.27185 0 439100 -235.27327 -235.27327 -2.2126142 1.4365143 1.2414756 -9.3158325 -235.27327 0 439200 -235.2733 -235.2733 1.2846149 1.5605972 0.934972 1.3582754 -235.2733 0 439300 -235.27331 -235.27331 -0.032528744 0.036553173 0.031170424 -0.16530983 -235.27331 0 439400 -235.27331 -235.27331 0.0036643077 0.022638657 0.098232221 -0.10987795 -235.27331 0 439500 -235.27331 -235.27331 -0.0024339238 0.021712184 -0.00027256592 -0.02874139 -235.27331 0 439574 -235.27331 -235.27331 -0.0027491814 -0.0028361346 -0.0029623624 -0.0024490473 -235.27331 0 Loop time of 0.553177 on 1 procs for 578 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.27157989 -235.273310957 -235.273310957 Force two-norm initial, final = 0.537121 1.02523e-05 Force max component initial, final = 0.49801 6.35427e-06 Final line search alpha, max atom move = 1 6.35427e-06 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28682 | 0.28682 | 0.28682 | 0.0 | 51.85 Neigh | 0.14144 | 0.14144 | 0.14144 | 0.0 | 25.57 Comm | 0.041944 | 0.041944 | 0.041944 | 0.0 | 7.58 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.10 Other | | 0.08229 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 218 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439574 -235.30082 -235.30082 -98.37537 -38.224339 -69.544592 -187.35718 -235.30082 0 439600 -235.30162 -235.30162 -2.0079477 -4.3440499 -4.8203727 3.1405797 -235.30162 0 439700 -235.30172 -235.30172 -1.5249701 -0.34007585 -4.2349052 7.0580227e-05 -235.30172 0 439800 -235.30173 -235.30173 0.31546535 0.46939135 0.028708489 0.4482962 -235.30173 0 439900 -235.30173 -235.30173 -0.068197036 -0.0023979594 -0.027548987 -0.17464416 -235.30173 0 440000 -235.30173 -235.30173 0.013175946 -0.007189533 0.014767606 0.031949765 -235.30173 0 440100 -235.30173 -235.30173 0.00070308839 0.0053412801 -0.0011528114 -0.0020792036 -235.30173 0 440117 -235.30173 -235.30173 -0.00020938435 -0.00098073473 -0.00083941543 0.0011919971 -235.30173 0 Loop time of 0.404057 on 1 procs for 543 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300824191 -235.3017275 -235.3017275 Force two-norm initial, final = 0.440311 4.78407e-06 Force max component initial, final = 0.401889 2.55725e-06 Final line search alpha, max atom move = 1 2.55725e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31506 | 0.31506 | 0.31506 | 0.0 | 77.97 Neigh | 0.050239 | 0.050239 | 0.050239 | 0.0 | 12.43 Comm | 0.009948 | 0.009948 | 0.009948 | 0.0 | 2.46 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.03 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.12 Other | | 0.02823 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 102 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440117 -235.32112 -235.32112 -110.46031 -59.488195 -87.217713 -184.67502 -235.32112 0 440200 -235.32157 -235.32157 14.51381 10.604574 9.3066207 23.630235 -235.32157 0 440300 -235.32172 -235.32172 -9.3864677 -11.22294 -11.667921 -5.2685416 -235.32172 0 440400 -235.32177 -235.32177 -1.7926597 -0.049093381 0.46622796 -5.7951136 -235.32177 0 440500 -235.32188 -235.32188 -4.8130049 -1.5251107 1.2035895 -14.117493 -235.32188 0 440600 -235.32191 -235.32191 1.7539239 1.765086 1.6317515 1.8649342 -235.32191 0 440700 -235.32191 -235.32191 -0.05288084 -0.12314454 -0.048614611 0.013116633 -235.32191 0 440800 -235.32191 -235.32191 -0.26238693 -0.3627303 -0.043494154 -0.38093633 -235.32191 0 440900 -235.32191 -235.32191 0.00091263821 0.0013194251 0.00017030155 0.001248188 -235.32191 0 441000 -235.32191 -235.32191 7.1411933e-05 2.569264e-05 -0.00020657719 0.00039512035 -235.32191 0 441100 -235.32191 -235.32191 5.4767745e-08 2.8340992e-07 -1.1400507e-07 -5.101614e-09 -235.32191 0 441200 -235.32191 -235.32191 1.7841007e-06 1.7311962e-06 1.7227796e-06 1.8983264e-06 -235.32191 0 441269 -235.32191 -235.32191 -1.8832674e-09 -3.9158756e-08 6.3207822e-09 2.7188172e-08 -235.32191 0 Loop time of 1.22073 on 1 procs for 1152 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321120442 -235.321914057 -235.321914057 Force two-norm initial, final = 0.458763 1.03892e-10 Force max component initial, final = 0.396061 8.3942e-11 Final line search alpha, max atom move = 1 8.3942e-11 Iterations, force evaluations = 1152 2303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67678 | 0.67678 | 0.67678 | 0.0 | 55.44 Neigh | 0.34095 | 0.34095 | 0.34095 | 0.0 | 27.93 Comm | 0.061543 | 0.061543 | 0.061543 | 0.0 | 5.04 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.10 Other | | 0.1401 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 688 Dangerous builds = 617 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441269 -235.33246 -235.33246 -129.18402 -91.739511 -91.751694 -204.06084 -235.33246 0 441300 -235.33323 -235.33323 32.934476 46.975439 51.972256 -0.14426635 -235.33323 0 441400 -235.33335 -235.33335 -7.7825358 -6.5433519 -5.9917856 -10.81247 -235.33335 0 441500 -235.3334 -235.3334 -2.674482 -5.0375743 -5.9681381 2.9822664 -235.3334 0 441600 -235.33352 -235.33352 -7.4405323 -9.3351411 -5.917012 -7.069444 -235.33352 0 441700 -235.33358 -235.33358 -1.0168144 -2.214432 0.9124782 -1.7484895 -235.33358 0 441800 -235.33358 -235.33358 -0.027633568 -0.017291838 -0.084672374 0.019063508 -235.33358 0 441900 -235.33358 -235.33358 0.00055331442 0.00072114074 0.0032804124 -0.0023416099 -235.33358 0 442000 -235.33358 -235.33358 -0.00011312591 -0.00012628324 -0.00012799801 -8.5096483e-05 -235.33358 0 442100 -235.33358 -235.33358 -2.9034342e-05 0.0002026296 -0.00012947992 -0.00016025272 -235.33358 0 442200 -235.33358 -235.33358 1.0652643e-05 -2.646818e-06 3.1386104e-05 3.2186425e-06 -235.33358 0 442242 -235.33358 -235.33358 5.6830189e-05 5.0729372e-05 6.2726783e-05 5.7034413e-05 -235.33358 0 Loop time of 1.04672 on 1 procs for 973 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.332456039 -235.333579765 -235.333579765 Force two-norm initial, final = 0.521177 2.12048e-07 Force max component initial, final = 0.437539 1.34471e-07 Final line search alpha, max atom move = 1 1.34471e-07 Iterations, force evaluations = 973 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59878 | 0.59878 | 0.59878 | 0.0 | 57.20 Neigh | 0.27869 | 0.27869 | 0.27869 | 0.0 | 26.63 Comm | 0.06879 | 0.06879 | 0.06879 | 0.0 | 6.57 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.09 Other | | 0.09931 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 576 Dangerous builds = 513 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442242 -235.33804 -235.33804 -145.38587 -116.51021 -87.859941 -231.78744 -235.33804 0 442300 -235.33881 -235.33881 -11.931832 -25.156512 -29.895518 19.256532 -235.33881 0 442400 -235.33933 -235.33933 15.351247 20.20093 21.837802 4.0150093 -235.33933 0 442500 -235.33957 -235.33957 -11.987053 -11.266812 -10.889917 -13.80443 -235.33957 0 442600 -235.33985 -235.33985 -0.6472399 -1.2740272 -1.4891453 0.82145274 -235.33985 0 442700 -235.33998 -235.33998 9.6102177 8.6247958 8.0399007 12.165956 -235.33998 0 442800 -235.34007 -235.34007 -2.3114006 -2.0421078 -2.3788242 -2.5132699 -235.34007 0 442900 -235.34008 -235.34008 0.016136324 0.47749189 0.20184697 -0.63092989 -235.34008 0 443000 -235.34008 -235.34008 -0.060826803 -0.0019408141 -0.06133279 -0.1192068 -235.34008 0 443100 -235.34008 -235.34008 -0.012661158 -0.026015725 -0.0098175689 -0.0021501811 -235.34008 0 443200 -235.34008 -235.34008 -0.0088983168 -0.0050872156 0.010492165 -0.0320999 -235.34008 0 443300 -235.34008 -235.34008 -0.051178032 -0.049684908 -0.075116015 -0.028733173 -235.34008 0 443364 -235.34008 -235.34008 0.0007032529 0.0012330073 0.00076582965 0.00011092177 -235.34008 0 Loop time of 1.21226 on 1 procs for 1122 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.338040979 -235.340084281 -235.340084281 Force two-norm initial, final = 0.590747 3.136e-06 Force max component initial, final = 0.496845 2.64163e-06 Final line search alpha, max atom move = 1 2.64163e-06 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63482 | 0.63482 | 0.63482 | 0.0 | 52.37 Neigh | 0.40701 | 0.40701 | 0.40701 | 0.0 | 33.57 Comm | 0.034328 | 0.034328 | 0.034328 | 0.0 | 2.83 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.09 Other | | 0.1349 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 858 Dangerous builds = 752 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443364 -235.34277 -235.34277 -140.04759 -108.05328 -82.58453 -229.50496 -235.34277 0 443400 -235.34343 -235.34343 -33.286773 -30.838826 -29.712401 -39.309092 -235.34343 0 443500 -235.34424 -235.34424 -6.8573852 -16.133554 -21.094088 16.655486 -235.34424 0 443600 -235.34458 -235.34458 13.116285 17.66145 20.114014 1.5733911 -235.34458 0 443700 -235.34474 -235.34474 -9.6680481 -9.1153256 -8.7621584 -11.12666 -235.34474 0 443800 -235.34501 -235.34501 -3.5026047 -3.1119632 -2.852329 -4.5435219 -235.34501 0 443900 -235.34517 -235.34517 -0.99436989 -0.33784212 -1.7901326 -0.85513495 -235.34517 0 444000 -235.34518 -235.34518 -0.30011497 -0.24903994 -0.52192643 -0.12937854 -235.34518 0 444100 -235.34518 -235.34518 -0.046192847 -0.30794101 -0.099053953 0.26841642 -235.34518 0 444200 -235.34518 -235.34518 0.0037089069 -0.012409939 0.012348502 0.011188158 -235.34518 0 444300 -235.34518 -235.34518 -0.0011035682 -0.0014412028 -0.0016377204 -0.00023178146 -235.34518 0 444356 -235.34518 -235.34518 -0.0061295 -0.0071822301 -0.0051098398 -0.0060964303 -235.34518 0 Loop time of 1.17227 on 1 procs for 992 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.342768884 -235.345180422 -235.345180422 Force two-norm initial, final = 0.576099 2.65449e-05 Force max component initial, final = 0.491759 1.53804e-05 Final line search alpha, max atom move = 1 1.53804e-05 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63611 | 0.63611 | 0.63611 | 0.0 | 54.26 Neigh | 0.38058 | 0.38058 | 0.38058 | 0.0 | 32.47 Comm | 0.049462 | 0.049462 | 0.049462 | 0.0 | 4.22 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.08 Other | | 0.105 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 792 Dangerous builds = 697 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444356 -235.34418 -235.34418 -62.44346 -48.281902 -39.342933 -99.705545 -235.34418 0 444400 -235.34441 -235.34441 15.050441 20.554219 24.140608 0.45649706 -235.34441 0 444500 -235.34443 -235.34443 0.0092698686 -0.073754552 0.1760078 -0.074443647 -235.34443 0 444600 -235.34443 -235.34443 -0.025312393 -0.033503418 -0.0073359475 -0.035097814 -235.34443 0 444700 -235.34443 -235.34443 -0.00084529561 0.02711495 -0.033070443 0.0034196062 -235.34443 0 444796 -235.34443 -235.34443 0.031212927 0.039541963 0.029221046 0.024875773 -235.34443 0 Loop time of 0.368655 on 1 procs for 440 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.344182635 -235.344433652 -235.344433652 Force two-norm initial, final = 0.252678 0.00011807 Force max component initial, final = 0.213553 8.46748e-05 Final line search alpha, max atom move = 1 8.46748e-05 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2785 | 0.2785 | 0.2785 | 0.0 | 75.55 Neigh | 0.039428 | 0.039428 | 0.039428 | 0.0 | 10.70 Comm | 0.024232 | 0.024232 | 0.024232 | 0.0 | 6.57 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.11 Other | | 0.026 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 92 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 : 444796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444796 -235.33443 -235.33443 45.764975 9.9048527 38.905619 88.484454 -235.33443 0 444800 -235.33452 -235.33452 -10.465107 44.455735 -17.590042 -58.261014 -235.33452 0 444900 -235.33512 -235.33512 -2.0573669 -5.1565648 -7.1395992 6.1240634 -235.33512 0 445000 -235.33515 -235.33515 9.554306 10.677485 11.406194 6.5792387 -235.33515 0 445100 -235.33524 -235.33524 -1.5081839 -1.6733587 -1.5904569 -1.2607362 -235.33524 0 445200 -235.33525 -235.33525 0.55783288 0.70934138 0.61402742 0.35012985 -235.33525 0 445300 -235.33525 -235.33525 0.0019494733 -0.030257981 -0.041164935 0.077271336 -235.33525 0 445400 -235.33525 -235.33525 0.0066279846 0.0060875568 0.0016773814 0.012119015 -235.33525 0 445429 -235.33525 -235.33525 0.0093634847 0.0311757 0.00082619271 -0.0039114388 -235.33525 0 Loop time of 0.714542 on 1 procs for 633 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334431485 -235.335246326 -235.335246326 Force two-norm initial, final = 0.214736 6.93671e-05 Force max component initial, final = 0.189491 6.6792e-05 Final line search alpha, max atom move = 1 6.6792e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40435 | 0.40435 | 0.40435 | 0.0 | 56.59 Neigh | 0.18347 | 0.18347 | 0.18347 | 0.0 | 25.68 Comm | 0.020702 | 0.020702 | 0.020702 | 0.0 | 2.90 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.1052 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 431 Dangerous builds = 381 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445429 -235.32206 -235.32206 160.3703 100.99793 112.03818 268.07479 -235.32206 0 445500 -235.32587 -235.32587 -6.6856887 -7.1884789 -7.5277209 -5.3408663 -235.32587 0 445600 -235.32613 -235.32613 2.1625878 1.6113792 1.446677 3.4297071 -235.32613 0 445700 -235.32614 -235.32614 -0.067411899 -0.31059886 -0.07525264 0.18361581 -235.32614 0 445800 -235.32614 -235.32614 -0.0077226845 -0.028818136 -0.0047271538 0.010377236 -235.32614 0 445900 -235.32614 -235.32614 0.059078051 0.017475153 0.036308731 0.12345027 -235.32614 0 446000 -235.32614 -235.32614 0.025648378 0.013282202 0.053022907 0.010640025 -235.32614 0 446100 -235.32614 -235.32614 -0.01152361 -0.0007585645 -0.043486661 0.0096743963 -235.32614 0 446200 -235.32614 -235.32614 0.0015231992 0.00385032 0.0073343174 -0.0066150397 -235.32614 0 446300 -235.32614 -235.32614 -0.00080875928 0.0012227052 0.00020681129 -0.0038557943 -235.32614 0 446400 -235.32614 -235.32614 -0.0015924757 -0.00085118173 -0.0013748637 -0.0025513816 -235.32614 0 446442 -235.32614 -235.32614 -0.0008691121 -0.00061024643 -0.00028718984 -0.0017099 -235.32614 0 Loop time of 0.884551 on 1 procs for 1013 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322062436 -235.326138948 -235.326138948 Force two-norm initial, final = 0.666852 4.04374e-06 Force max component initial, final = 0.574189 3.66189e-06 Final line search alpha, max atom move = 1 3.66189e-06 Iterations, force evaluations = 1013 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62702 | 0.62702 | 0.62702 | 0.0 | 70.89 Neigh | 0.10538 | 0.10538 | 0.10538 | 0.0 | 11.91 Comm | 0.048763 | 0.048763 | 0.048763 | 0.0 | 5.51 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.12 Other | | 0.1022 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 206 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446442 -235.31517 -235.31517 160.26246 104.43157 99.837066 276.51872 -235.31517 0 446500 -235.31764 -235.31764 11.022912 8.1026711 7.5011407 17.464923 -235.31764 0 446600 -235.31773 -235.31773 -7.3282821 -9.2891114 -9.6044708 -3.0912641 -235.31773 0 446700 -235.31779 -235.31779 -2.718801 -0.36049961 0.067047288 -7.8629508 -235.31779 0 446800 -235.31797 -235.31797 -16.473584 -11.893072 -11.05804 -26.469641 -235.31797 0 446900 -235.31811 -235.31811 -5.422192 -5.3888726 -4.5764442 -6.3012591 -235.31811 0 447000 -235.31812 -235.31812 -0.089565784 0.050427019 -0.00019208401 -0.31893229 -235.31812 0 447100 -235.31812 -235.31812 0.011015894 0.0055182633 0.0040393206 0.023490097 -235.31812 0 447183 -235.31812 -235.31812 0.0020374568 0.0028738225 0.00087610879 0.0023624392 -235.31812 0 Loop time of 0.957204 on 1 procs for 741 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315167341 -235.318121777 -235.318121777 Force two-norm initial, final = 0.674739 8.22697e-06 Force max component initial, final = 0.592566 6.1622e-06 Final line search alpha, max atom move = 1 6.1622e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39778 | 0.39778 | 0.39778 | 0.0 | 41.56 Neigh | 0.39337 | 0.39337 | 0.39337 | 0.0 | 41.10 Comm | 0.065814 | 0.065814 | 0.065814 | 0.0 | 6.88 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.08 Other | | 0.09938 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 814 Dangerous builds = 769 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447183 -235.30568 -235.30568 158.12156 108.5009 109.14403 256.71976 -235.30568 0 447200 -235.3072 -235.3072 -11.398547 -6.4053917 -12.568261 -15.221988 -235.3072 0 447300 -235.30748 -235.30748 -0.40308188 4.1956974 -3.4437518 -1.9611912 -235.30748 0 447400 -235.30749 -235.30749 0.47276204 0.45414972 0.50814312 0.45599326 -235.30749 0 447500 -235.30749 -235.30749 0.034159056 0.021049837 0.061406457 0.020020875 -235.30749 0 447600 -235.30749 -235.30749 0.011942341 0.017927229 0.015015805 0.0028839884 -235.30749 0 447700 -235.30749 -235.30749 -0.00034682737 -0.0015250361 0.00033023731 0.00015431669 -235.30749 0 447800 -235.30749 -235.30749 -0.00019423889 0.00015173859 -0.00027308911 -0.00046136616 -235.30749 0 447852 -235.30749 -235.30749 -4.4343596e-05 0.00012716315 -7.7925634e-05 -0.0001822683 -235.30749 0 Loop time of 0.548602 on 1 procs for 669 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.305677134 -235.307488062 -235.307488062 Force two-norm initial, final = 0.645861 9.25062e-07 Force max component initial, final = 0.550352 3.90707e-07 Final line search alpha, max atom move = 1 3.90707e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3768 | 0.3768 | 0.3768 | 0.0 | 68.68 Neigh | 0.07702 | 0.07702 | 0.07702 | 0.0 | 14.04 Comm | 0.012522 | 0.012522 | 0.012522 | 0.0 | 2.28 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.11 Other | | 0.08151 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447852 -235.28933 -235.28933 143.32945 95.603805 107.80755 226.577 -235.28933 0 447900 -235.2903 -235.2903 1.3779105 -4.1734153 -4.401416 12.708563 -235.2903 0 448000 -235.29042 -235.29042 -0.7018452 -1.2773015 0.47489801 -1.3031322 -235.29042 0 448100 -235.29043 -235.29043 -0.093926706 -0.063433409 -0.29435316 0.07600645 -235.29043 0 448200 -235.29043 -235.29043 -0.13435441 -0.10990878 -0.24348658 -0.049667863 -235.29043 0 448300 -235.29043 -235.29043 0.0011824335 0.0028868199 0.0011532769 -0.00049279619 -235.29043 0 448400 -235.29043 -235.29043 -0.00035718346 -0.00034977449 -0.00035454913 -0.00036722675 -235.29043 0 448500 -235.29043 -235.29043 1.6067591e-05 1.4960829e-05 -1.0829384e-05 4.4071327e-05 -235.29043 0 448567 -235.29043 -235.29043 -2.150939e-06 -2.7163086e-06 -1.2107574e-06 -2.5257509e-06 -235.29043 0 Loop time of 0.609099 on 1 procs for 715 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.289329956 -235.29042674 -235.29042674 Force two-norm initial, final = 0.578594 8.3971e-09 Force max component initial, final = 0.48589 5.82771e-09 Final line search alpha, max atom move = 1 5.82771e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4495 | 0.4495 | 0.4495 | 0.0 | 73.80 Neigh | 0.050044 | 0.050044 | 0.050044 | 0.0 | 8.22 Comm | 0.030225 | 0.030225 | 0.030225 | 0.0 | 4.96 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.11 Other | | 0.07855 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 160 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 : 448567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448567 -235.26439 -235.26439 134.15218 80.891307 101.24008 220.32514 -235.26439 0 448600 -235.26528 -235.26528 -5.0710751 -6.7223969 -7.1014436 -1.3893847 -235.26528 0 448700 -235.2654 -235.2654 -0.67912064 -4.0715232 3.0574606 -1.0232993 -235.2654 0 448800 -235.2654 -235.2654 -0.2432803 -0.15922427 -0.19626703 -0.37434961 -235.2654 0 448900 -235.2654 -235.2654 0.69556255 0.4755655 0.38940129 1.2217209 -235.2654 0 449000 -235.2654 -235.2654 -0.00012444037 0.00045738519 0.00019700909 -0.0010277154 -235.2654 0 449080 -235.2654 -235.2654 -0.00015860162 -0.00018273646 -0.00017147256 -0.00012159582 -235.2654 0 Loop time of 0.468447 on 1 procs for 513 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.264388451 -235.265402599 -235.265402599 Force two-norm initial, final = 0.551091 6.60851e-07 Force max component initial, final = 0.472612 3.92165e-07 Final line search alpha, max atom move = 1 3.92165e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31169 | 0.31169 | 0.31169 | 0.0 | 66.54 Neigh | 0.083896 | 0.083896 | 0.083896 | 0.0 | 17.91 Comm | 0.011667 | 0.011667 | 0.011667 | 0.0 | 2.49 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.11 Other | | 0.06061 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 145 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449080 -235.23344 -235.23344 138.11037 75.743732 93.186234 245.40113 -235.23344 0 449100 -235.23458 -235.23458 16.019652 17.863874 16.151954 14.043129 -235.23458 0 449200 -235.23493 -235.23493 -0.75147213 -0.82713569 -0.54670886 -0.88057183 -235.23493 0 449300 -235.23494 -235.23494 6.004686 6.5291825 4.4073805 7.077495 -235.23494 0 449400 -235.23494 -235.23494 -0.037765804 -0.093820719 -0.0700851 0.050608407 -235.23494 0 449500 -235.23494 -235.23494 -0.05066355 -0.066652568 -0.018346427 -0.066991656 -235.23494 0 449600 -235.23494 -235.23494 -0.02312136 -0.04950974 0.0082709056 -0.028125247 -235.23494 0 449700 -235.23494 -235.23494 -0.039226327 -0.045650472 -0.034591582 -0.037436926 -235.23494 0 449800 -235.23494 -235.23494 -0.0020774507 0.0088064855 0.024018446 -0.039057283 -235.23494 0 449900 -235.23494 -235.23494 -0.0018807519 -0.0096883538 0.0024479546 0.0015981436 -235.23494 0 449936 -235.23494 -235.23494 -0.0050372713 -0.0022545014 -0.0027220848 -0.010135228 -235.23494 0 Loop time of 0.685315 on 1 procs for 856 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.233444145 -235.234940984 -235.234940984 Force two-norm initial, final = 0.590431 2.41058e-05 Force max component initial, final = 0.526534 2.17434e-05 Final line search alpha, max atom move = 1 2.17434e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.504 | 0.504 | 0.504 | 0.0 | 73.54 Neigh | 0.068961 | 0.068961 | 0.068961 | 0.0 | 10.06 Comm | 0.020377 | 0.020377 | 0.020377 | 0.0 | 2.97 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.11 Other | | 0.09102 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 158 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449936 -235.20423 -235.20423 183.2902 124.80924 104.12458 320.93679 -235.20423 0 450000 -235.20726 -235.20726 -0.73064203 -2.9694191 -2.4634273 3.2409203 -235.20726 0 450100 -235.20751 -235.20751 5.7919008 7.4767329 7.7456343 2.1533353 -235.20751 0 450200 -235.20754 -235.20754 1.0534303 0.71125045 1.2189206 1.2301199 -235.20754 0 450300 -235.20754 -235.20754 -0.1577521 -0.14087358 -0.20056114 -0.13182158 -235.20754 0 450400 -235.20754 -235.20754 0.014603488 0.011662142 0.011021195 0.021127127 -235.20754 0 450488 -235.20754 -235.20754 0.00015301031 0.00014305775 0.00018145899 0.00013451421 -235.20754 0 Loop time of 0.589458 on 1 procs for 552 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204234791 -235.207544219 -235.207544219 Force two-norm initial, final = 0.779312 6.1686e-07 Force max component initial, final = 0.688791 3.8963e-07 Final line search alpha, max atom move = 1 3.8963e-07 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31513 | 0.31513 | 0.31513 | 0.0 | 53.46 Neigh | 0.15141 | 0.15141 | 0.15141 | 0.0 | 25.69 Comm | 0.056614 | 0.056614 | 0.056614 | 0.0 | 9.60 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.10 Other | | 0.06565 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 306 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450488 -235.18914 -235.18914 221.94785 184.84532 107.06819 373.93003 -235.18914 0 450500 -235.19329 -235.19329 -20.675383 -27.237383 -17.298422 -17.490345 -235.19329 0 450600 -235.19405 -235.19405 9.8811091 12.264762 11.881626 5.4969386 -235.19405 0 450700 -235.1943 -235.1943 -0.59761181 -0.29748302 -0.37024538 -1.125107 -235.1943 0 450800 -235.19445 -235.19445 6.4353265 4.5095379 9.0226822 5.7737595 -235.19445 0 450900 -235.19448 -235.19448 0.012173483 -0.030881212 -0.17370316 0.24110482 -235.19448 0 451000 -235.19448 -235.19448 -0.064208024 -0.080480914 -0.027746742 -0.084396416 -235.19448 0 451100 -235.19448 -235.19448 -0.0099320437 -0.0019057644 -0.029780866 0.0018904993 -235.19448 0 451200 -235.19448 -235.19448 0.058208317 0.037736023 -0.0606796 0.19756853 -235.19448 0 451245 -235.19448 -235.19448 -0.019666446 -0.020592341 -0.019749448 -0.01865755 -235.19448 0 Loop time of 0.79821 on 1 procs for 757 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189143024 -235.194476406 -235.194476406 Force two-norm initial, final = 0.93426 7.60829e-05 Force max component initial, final = 0.802833 4.42226e-05 Final line search alpha, max atom move = 1 4.42226e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44479 | 0.44479 | 0.44479 | 0.0 | 55.72 Neigh | 0.19917 | 0.19917 | 0.19917 | 0.0 | 24.95 Comm | 0.03787 | 0.03787 | 0.03787 | 0.0 | 4.74 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.09 Other | | 0.1155 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 474 Dangerous builds = 427 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451245 -235.19214 -235.19214 144.8454 123.10443 82.90759 228.52418 -235.19214 0 451300 -235.19337 -235.19337 -4.1630846 -5.2887283 -5.6334426 -1.567083 -235.19337 0 451400 -235.19341 -235.19341 -0.31444984 -0.38544868 0.061216708 -0.61911754 -235.19341 0 451500 -235.19342 -235.19342 -0.08921979 0.74113258 -1.5300784 0.52128648 -235.19342 0 451600 -235.19342 -235.19342 0.0020788367 -0.00042276897 0.0037924168 0.0028668624 -235.19342 0 451700 -235.19342 -235.19342 0.0067369279 0.0073898305 0.008020943 0.0048000102 -235.19342 0 451800 -235.19342 -235.19342 9.2370509e-06 -3.6625011e-05 -5.4019837e-06 6.9738147e-05 -235.19342 0 451853 -235.19342 -235.19342 -2.9700496e-07 -5.6271541e-05 2.9868684e-05 2.5511842e-05 -235.19342 0 Loop time of 0.511299 on 1 procs for 608 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192144761 -235.193415664 -235.193415664 Force two-norm initial, final = 0.589599 1.65665e-07 Force max component initial, final = 0.490864 1.20889e-07 Final line search alpha, max atom move = 1 1.20889e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32688 | 0.32688 | 0.32688 | 0.0 | 63.93 Neigh | 0.088892 | 0.088892 | 0.088892 | 0.0 | 17.39 Comm | 0.012487 | 0.012487 | 0.012487 | 0.0 | 2.44 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.11 Other | | 0.08235 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 136 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 : 451853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451853 -235.19276 -235.19276 76.056251 58.38034 52.522921 117.26549 -235.19276 0 451900 -235.19298 -235.19298 -4.0907724 -3.8293435 -3.8014908 -4.641483 -235.19298 0 452000 -235.19302 -235.19302 -0.026818017 -0.0035886652 0.0016470701 -0.078512457 -235.19302 0 452100 -235.19302 -235.19302 0.095871339 0.24117078 0.44770651 -0.40126327 -235.19302 0 452200 -235.19302 -235.19302 -0.20837403 -0.25486387 -0.15190065 -0.21835756 -235.19302 0 452300 -235.19302 -235.19302 -0.018803987 -0.00065667619 -0.028942575 -0.02681271 -235.19302 0 452400 -235.19302 -235.19302 2.5748539e-05 2.6014492e-05 2.8173855e-05 2.3057269e-05 -235.19302 0 452463 -235.19302 -235.19302 -1.36968e-07 -4.7258031e-07 8.2935129e-07 -7.6767499e-07 -235.19302 0 Loop time of 0.47649 on 1 procs for 610 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192762541 -235.193018516 -235.193018516 Force two-norm initial, final = 0.30472 3.3431e-09 Force max component initial, final = 0.251937 1.78203e-09 Final line search alpha, max atom move = 1 1.78203e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31816 | 0.31816 | 0.31816 | 0.0 | 66.77 Neigh | 0.04861 | 0.04861 | 0.04861 | 0.0 | 10.20 Comm | 0.023384 | 0.023384 | 0.023384 | 0.0 | 4.91 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.12 Other | | 0.08565 | | | 17.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 99 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 : 452463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452463 -235.19257 -235.19257 47.263867 36.0817 32.584296 73.125605 -235.19257 0 452500 -235.19266 -235.19266 -3.5926944 -2.5156856 -8.7518997 0.48950211 -235.19266 0 452600 -235.19267 -235.19267 0.12843077 0.24347992 0.34415243 -0.20234003 -235.19267 0 452700 -235.19267 -235.19267 0.24827674 0.46026189 -0.084475964 0.3690443 -235.19267 0 452800 -235.19267 -235.19267 0.13642725 0.085034433 0.071029846 0.25321746 -235.19267 0 452900 -235.19267 -235.19267 -0.018994727 -0.017805361 -0.0084562981 -0.030722521 -235.19267 0 453000 -235.19267 -235.19267 0.0016389294 -0.0036760043 0.019316888 -0.010724096 -235.19267 0 453100 -235.19267 -235.19267 0.030891708 0.0057810639 0.038579901 0.048314157 -235.19267 0 453131 -235.19267 -235.19267 0.0037162311 0.011830663 0.0041087017 -0.0047906712 -235.19267 0 Loop time of 0.507737 on 1 procs for 668 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192566016 -235.192667941 -235.192667941 Force two-norm initial, final = 0.1897 3.39314e-05 Force max component initial, final = 0.157122 2.54221e-05 Final line search alpha, max atom move = 1 2.54221e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35537 | 0.35537 | 0.35537 | 0.0 | 69.99 Neigh | 0.043164 | 0.043164 | 0.043164 | 0.0 | 8.50 Comm | 0.027498 | 0.027498 | 0.027498 | 0.0 | 5.42 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.12 Other | | 0.08097 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 48 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 : 453131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453131 -235.19252 -235.19252 16.350188 12.430681 11.304908 25.314975 -235.19252 0 453200 -235.19254 -235.19254 -0.30498395 -0.51466278 -0.12916322 -0.27112584 -235.19254 0 453300 -235.19254 -235.19254 -0.0037376734 0.0070023935 0.020886714 -0.039102128 -235.19254 0 453400 -235.19254 -235.19254 -0.0037482087 -0.0089308645 0.0010642705 -0.003378032 -235.19254 0 453500 -235.19254 -235.19254 -0.00068976404 -0.00069926719 -0.0007059379 -0.00066408705 -235.19254 0 453520 -235.19254 -235.19254 3.6948374e-06 2.0606444e-05 2.0296502e-05 -2.9818434e-05 -235.19254 0 Loop time of 0.279544 on 1 procs for 389 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192523773 -235.192535835 -235.192535835 Force two-norm initial, final = 0.0656385 4.74856e-07 Force max component initial, final = 0.0543967 1.00798e-07 Final line search alpha, max atom move = 0.5 5.03988e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17463 | 0.17463 | 0.17463 | 0.0 | 62.47 Neigh | 0.024728 | 0.024728 | 0.024728 | 0.0 | 8.85 Comm | 0.047944 | 0.047944 | 0.047944 | 0.0 | 17.15 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.12 Other | | 0.03181 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 453520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453520 -235.19264 -235.19264 -14.341349 -10.911375 -9.9453698 -22.167303 -235.19264 0 453600 -235.19265 -235.19265 -0.52235814 -0.71715423 -0.57015888 -0.27976129 -235.19265 0 453700 -235.19265 -235.19265 0.006372844 0.0086389745 -0.0049433215 0.015422879 -235.19265 0 453704 -235.19265 -235.19265 0.0079476083 0.0095590201 0.0027677671 0.011516038 -235.19265 0 Loop time of 0.140595 on 1 procs for 184 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192643424 -235.192652614 -235.192652614 Force two-norm initial, final = 0.0575339 4.78146e-05 Force max component initial, final = 0.0476341 2.47464e-05 Final line search alpha, max atom move = 1 2.47464e-05 Iterations, force evaluations = 184 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10793 | 0.10793 | 0.10793 | 0.0 | 76.77 Neigh | 0.018951 | 0.018951 | 0.018951 | 0.0 | 13.48 Comm | 0.0033758 | 0.0033758 | 0.0033758 | 0.0 | 2.40 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.03 Modify | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.12 Other | | 0.01012 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453704 -235.1929 -235.1929 -45.322998 -34.76422 -31.570957 -69.633817 -235.1929 0 453800 -235.19299 -235.19299 0.17699622 0.144799 0.17808875 0.20810091 -235.19299 0 453900 -235.19299 -235.19299 0.001186307 0.014916789 -0.055474068 0.0441162 -235.19299 0 454000 -235.19299 -235.19299 -0.00783171 -0.002129897 -0.019540991 -0.0018242418 -235.19299 0 454100 -235.19299 -235.19299 -0.00011306577 -0.00032812513 -4.508287e-05 3.401068e-05 -235.19299 0 454200 -235.19299 -235.19299 -7.4192106e-06 -1.4748784e-05 -9.732775e-06 2.2239275e-06 -235.19299 0 454287 -235.19299 -235.19299 -5.4356902e-09 -4.4343451e-09 -1.0870648e-08 -1.0020772e-09 -235.19299 0 Loop time of 0.442176 on 1 procs for 583 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192897471 -235.192989835 -235.192989835 Force two-norm initial, final = 0.181421 2.7779e-11 Force max component initial, final = 0.149629 2.33572e-11 Final line search alpha, max atom move = 1 2.33572e-11 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32294 | 0.32294 | 0.32294 | 0.0 | 73.03 Neigh | 0.0112 | 0.0112 | 0.0112 | 0.0 | 2.53 Comm | 0.026292 | 0.026292 | 0.026292 | 0.0 | 5.95 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.12 Other | | 0.08112 | | | 18.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 50 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 : 454287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454287 -235.19316 -235.19316 -73.620992 -56.70276 -51.547593 -112.61262 -235.19316 0 454300 -235.19332 -235.19332 -23.139741 -12.280521 -12.869869 -44.268835 -235.19332 0 454400 -235.1934 -235.1934 0.67661575 0.63276834 0.81858289 0.57849602 -235.1934 0 454500 -235.1934 -235.1934 0.076324794 0.13170631 -0.087778414 0.18504649 -235.1934 0 454600 -235.1934 -235.1934 0.26404438 0.17276486 0.093913966 0.52545431 -235.1934 0 454700 -235.1934 -235.1934 0.00012641863 0.0017020351 0.0013511813 -0.0026739605 -235.1934 0 454800 -235.1934 -235.1934 -1.3926728e-05 -2.432948e-05 -1.4825456e-05 -2.6252487e-06 -235.1934 0 454802 -235.1934 -235.1934 -9.8305712e-06 7.5434165e-05 0.00013656524 -0.00024149111 -235.1934 0 Loop time of 0.369817 on 1 procs for 515 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193162239 -235.193398821 -235.193398821 Force two-norm initial, final = 0.294078 6.27175e-07 Force max component initial, final = 0.241968 5.18907e-07 Final line search alpha, max atom move = 1 5.18907e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29592 | 0.29592 | 0.29592 | 0.0 | 80.02 Neigh | 0.020885 | 0.020885 | 0.020885 | 0.0 | 5.65 Comm | 0.0089779 | 0.0089779 | 0.0089779 | 0.0 | 2.43 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.13 Other | | 0.04346 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 57 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454802 -235.19335 -235.19335 -121.73215 -100.1536 -79.213837 -185.82903 -235.19335 0 454900 -235.19407 -235.19407 5.9086348 3.2918824 3.6135062 10.820516 -235.19407 0 455000 -235.19411 -235.19411 -5.1658799 -7.1416647 -6.8430687 -1.5129063 -235.19411 0 455100 -235.19421 -235.19421 2.4894206 7.6982941 2.5164412 -2.7464734 -235.19421 0 455200 -235.19422 -235.19422 -0.0043296622 0.018435084 -0.11875473 0.087330662 -235.19422 0 455300 -235.19422 -235.19422 -0.00051499024 -0.00063645915 -0.00045881475 -0.00044969681 -235.19422 0 455348 -235.19422 -235.19422 -0.00079755108 -0.00053661436 -0.00088067581 -0.00097536308 -235.19422 0 Loop time of 0.69437 on 1 procs for 546 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193348818 -235.19421841 -235.19421841 Force two-norm initial, final = 0.48712 3.05514e-06 Force max component initial, final = 0.399245 2.09567e-06 Final line search alpha, max atom move = 1 2.09567e-06 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34854 | 0.34854 | 0.34854 | 0.0 | 50.20 Neigh | 0.23309 | 0.23309 | 0.23309 | 0.0 | 33.57 Comm | 0.032584 | 0.032584 | 0.032584 | 0.0 | 4.69 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.08 Other | | 0.0795 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 463 Dangerous builds = 424 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455348 -235.2013 -235.2013 -216.27453 -187.21055 -110.48285 -351.1302 -235.2013 0 455400 -235.20335 -235.20335 -20.922961 -50.712184 -42.312186 30.255488 -235.20335 0 455500 -235.20482 -235.20482 18.564853 27.120653 24.738161 3.8357463 -235.20482 0 455600 -235.20534 -235.20534 -16.953552 -15.571513 -15.748591 -19.540553 -235.20534 0 455700 -235.20557 -235.20557 6.0530576 1.86926 2.7565164 13.533397 -235.20557 0 455800 -235.20586 -235.20586 -1.8661537 -5.6107517 -4.7606755 4.7729663 -235.20586 0 455900 -235.2059 -235.2059 6.695282 9.0537598 8.4621962 2.56989 -235.2059 0 456000 -235.20613 -235.20613 7.5862262 16.934168 19.272207 -13.447696 -235.20613 0 456100 -235.20616 -235.20616 0.22647085 2.6770281 1.0297154 -3.027331 -235.20616 0 456200 -235.20616 -235.20616 -0.13783061 -0.31237795 -0.083660287 -0.017453609 -235.20616 0 456300 -235.20616 -235.20616 2.5703086e-05 0.0008131152 0.0011196897 -0.0018556956 -235.20616 0 456400 -235.20616 -235.20616 7.1064922e-06 -2.5682907e-05 -4.8540006e-05 9.5542389e-05 -235.20616 0 456480 -235.20616 -235.20616 -2.6615621e-08 3.3756729e-07 -1.0531313e-07 -3.1210102e-07 -235.20616 0 Loop time of 1.3925 on 1 procs for 1132 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.2013037 -235.206160532 -235.206160532 Force two-norm initial, final = 0.895067 1.07077e-09 Force max component initial, final = 0.754235 7.24938e-10 Final line search alpha, max atom move = 1 7.24938e-10 Iterations, force evaluations = 1132 2261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65662 | 0.65662 | 0.65662 | 0.0 | 47.15 Neigh | 0.55398 | 0.55398 | 0.55398 | 0.0 | 39.78 Comm | 0.067039 | 0.067039 | 0.067039 | 0.0 | 4.81 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.08 Other | | 0.1136 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1091 Dangerous builds = 966 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456480 -235.22929 -235.22929 -196.31342 -144.38605 -110.04814 -334.50605 -235.22929 0 456500 -235.23098 -235.23098 9.966649 23.846135 20.67069 -14.616878 -235.23098 0 456600 -235.23287 -235.23287 -0.40121099 -0.69806385 -1.3198758 0.8143067 -235.23287 0 456700 -235.23295 -235.23295 0.10899792 0.1647953 0.32425376 -0.16205531 -235.23295 0 456800 -235.23296 -235.23296 -0.015851741 0.014837914 0.031067243 -0.09346038 -235.23296 0 456900 -235.23296 -235.23296 0.097082899 0.090889855 0.12213312 0.07822572 -235.23296 0 457000 -235.23296 -235.23296 0.002440729 0.0022865264 0.0020627437 0.002972917 -235.23296 0 457100 -235.23296 -235.23296 3.7997474e-05 5.3009486e-05 3.4975202e-05 2.6007735e-05 -235.23296 0 457192 -235.23296 -235.23296 7.6471098e-09 2.1547069e-08 -2.9115937e-09 4.3058541e-09 -235.23296 0 Loop time of 0.661467 on 1 procs for 712 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.229285095 -235.232959882 -235.232959882 Force two-norm initial, final = 0.824394 3.27631e-09 Force max component initial, final = 0.71821 7.86336e-10 Final line search alpha, max atom move = 0.5 3.93168e-10 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48803 | 0.48803 | 0.48803 | 0.0 | 73.78 Neigh | 0.096838 | 0.096838 | 0.096838 | 0.0 | 14.64 Comm | 0.032449 | 0.032449 | 0.032449 | 0.0 | 4.91 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.10 Other | | 0.04331 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 240 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457192 -235.26194 -235.26194 -149.47737 -91.392479 -101.56528 -255.47434 -235.26194 0 457200 -235.26225 -235.26225 42.847581 77.683522 72.497915 -21.638694 -235.26225 0 457300 -235.26303 -235.26303 -17.529192 -15.932086 -15.899274 -20.756216 -235.26303 0 457400 -235.26323 -235.26323 -4.299469 -10.003858 -9.5447859 6.6502369 -235.26323 0 457500 -235.26331 -235.26331 5.064228 6.9364159 6.7107192 1.545549 -235.26331 0 457600 -235.26352 -235.26352 -0.62644711 -1.5476104 0.060789942 -0.39252088 -235.26352 0 457700 -235.26355 -235.26355 0.42057273 1.0587823 -0.46216389 0.66509977 -235.26355 0 457800 -235.26355 -235.26355 0.17287465 0.65163774 -0.19376827 0.060754472 -235.26355 0 457900 -235.26355 -235.26355 0.0066775212 0.014838271 0.036916361 -0.031722069 -235.26355 0 458000 -235.26355 -235.26355 0.0079003217 0.012221924 0.025463065 -0.013984023 -235.26355 0 458100 -235.26355 -235.26355 0.00084558038 0.011855458 -0.0066534913 -0.0026652253 -235.26355 0 458200 -235.26355 -235.26355 0.020882799 0.025775319 0.014199483 0.022673594 -235.26355 0 458300 -235.26355 -235.26355 -0.00020551269 -0.0024976568 0.0032311184 -0.0013499996 -235.26355 0 458381 -235.26355 -235.26355 0.0018515561 0.00040097586 0.0038864831 0.0012672093 -235.26355 0 Loop time of 1.3126 on 1 procs for 1189 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.261940631 -235.263548431 -235.263548431 Force two-norm initial, final = 0.626045 9.03348e-06 Force max component initial, final = 0.548307 8.33978e-06 Final line search alpha, max atom move = 1 8.33978e-06 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77945 | 0.77945 | 0.77945 | 0.0 | 59.38 Neigh | 0.33229 | 0.33229 | 0.33229 | 0.0 | 25.32 Comm | 0.077049 | 0.077049 | 0.077049 | 0.0 | 5.87 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.09 Other | | 0.1224 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 727 Dangerous builds = 688 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458381 -235.28805 -235.28805 -139.50582 -87.868886 -110.05379 -220.59479 -235.28805 0 458400 -235.28871 -235.28871 5.1506515 -2.2886628 -2.288569 20.029186 -235.28871 0 458500 -235.28903 -235.28903 0.97779096 -5.0947461 -1.8641447 9.8922637 -235.28903 0 458600 -235.28906 -235.28906 -0.72093601 0.45503422 -1.2753611 -1.3424812 -235.28906 0 458700 -235.28906 -235.28906 -0.0404477 -0.0062571098 -0.02597838 -0.089107609 -235.28906 0 458800 -235.28906 -235.28906 0.003314024 -0.013160548 -0.056231527 0.079334147 -235.28906 0 458900 -235.28906 -235.28906 -0.011565876 -0.049285512 0.0063533247 0.0082345588 -235.28906 0 458981 -235.28906 -235.28906 0.002810506 -0.001941318 0.012222317 -0.0018494811 -235.28906 0 Loop time of 0.526882 on 1 procs for 600 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.288054936 -235.289058034 -235.289058034 Force two-norm initial, final = 0.56405 2.74906e-05 Force max component initial, final = 0.473317 2.6222e-05 Final line search alpha, max atom move = 1 2.6222e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36482 | 0.36482 | 0.36482 | 0.0 | 69.24 Neigh | 0.065524 | 0.065524 | 0.065524 | 0.0 | 12.44 Comm | 0.028704 | 0.028704 | 0.028704 | 0.0 | 5.45 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.11 Other | | 0.06715 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 168 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 : 458981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458981 -235.30563 -235.30563 -143.28739 -95.759651 -117.65742 -216.44508 -235.30563 0 459000 -235.30635 -235.30635 22.270521 15.476462 11.12614 40.208961 -235.30635 0 459100 -235.30661 -235.30661 2.2331975 -0.18977762 0.87558168 6.0137883 -235.30661 0 459200 -235.30662 -235.30662 -0.5632364 -0.58268987 -0.23464953 -0.87236981 -235.30662 0 459300 -235.30662 -235.30662 0.048104619 0.14175185 -0.23189795 0.23445995 -235.30662 0 459400 -235.30662 -235.30662 -0.0009867106 0.0040341011 0.00033979802 -0.0073340309 -235.30662 0 459500 -235.30662 -235.30662 4.5002082e-05 -1.694853e-05 5.5936837e-05 9.6017938e-05 -235.30662 0 459525 -235.30662 -235.30662 -1.0558991e-05 -9.8362095e-06 -1.1442491e-05 -1.0398272e-05 -235.30662 0 Loop time of 0.472525 on 1 procs for 544 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.305628247 -235.306621403 -235.306621403 Force two-norm initial, final = 0.569153 4.0777e-08 Force max component initial, final = 0.464296 2.45421e-08 Final line search alpha, max atom move = 1 2.45421e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32842 | 0.32842 | 0.32842 | 0.0 | 69.50 Neigh | 0.048297 | 0.048297 | 0.048297 | 0.0 | 10.22 Comm | 0.012023 | 0.012023 | 0.012023 | 0.0 | 2.54 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.12 Other | | 0.08306 | | | 17.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459525 -235.31607 -235.31607 -150.67271 -101.0134 -119.96564 -231.03909 -235.31607 0 459600 -235.31732 -235.31732 -2.258061 0.17331463 0.48103899 -7.4285366 -235.31732 0 459700 -235.31735 -235.31735 5.3057525 3.4923313 3.2360641 9.1888622 -235.31735 0 459800 -235.31738 -235.31738 -4.8087544 -5.7943433 -5.913285 -2.7186349 -235.31738 0 459900 -235.31753 -235.31753 -3.5039597 -2.2107327 -1.9940516 -6.3070947 -235.31753 0 460000 -235.31756 -235.31756 2.3017524 1.2580245 3.7407428 1.9064899 -235.31756 0 460100 -235.31757 -235.31757 0.053211992 0.031700775 0.16298614 -0.03505094 -235.31757 0 460200 -235.31757 -235.31757 -0.026688212 -0.039904597 0.044234955 -0.084394994 -235.31757 0 460300 -235.31757 -235.31757 -0.026379873 -0.047278507 0.042055959 -0.07391707 -235.31757 0 460400 -235.31757 -235.31757 -0.048893987 -0.052646654 -0.0090303476 -0.085004959 -235.31757 0 460500 -235.31757 -235.31757 -0.012696769 -0.018197482 -0.012983198 -0.0069096276 -235.31757 0 460600 -235.31757 -235.31757 0.00059459796 -0.013821899 0.011827698 0.0037779949 -235.31757 0 460700 -235.31757 -235.31757 0.0040993229 0.0035916371 0.0041562632 0.0045500684 -235.31757 0 460800 -235.31757 -235.31757 1.8452006e-06 8.4699997e-06 -4.3223701e-06 1.3879721e-06 -235.31757 0 460900 -235.31757 -235.31757 6.4895216e-07 4.7168485e-06 -1.0033541e-06 -1.7666379e-06 -235.31757 0 460942 -235.31757 -235.31757 1.0720111e-10 1.7653925e-09 6.2413371e-11 -1.5062025e-09 -235.31757 0 Loop time of 1.37114 on 1 procs for 1417 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.316066019 -235.317566226 -235.317566226 Force two-norm initial, final = 0.60175 1.4628e-10 Force max component initial, final = 0.495468 4.49271e-11 Final line search alpha, max atom move = 0.5 2.24636e-11 Iterations, force evaluations = 1417 2834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83741 | 0.83741 | 0.83741 | 0.0 | 61.07 Neigh | 0.28652 | 0.28652 | 0.28652 | 0.0 | 20.90 Comm | 0.061693 | 0.061693 | 0.061693 | 0.0 | 4.50 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.02 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.10 Other | | 0.1839 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 665 Dangerous builds = 594 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460942 -235.32325 -235.32325 -143.77603 -89.260194 -105.6338 -236.4341 -235.32325 0 461000 -235.32407 -235.32407 -12.550306 -27.6084 -30.031679 19.98916 -235.32407 0 461100 -235.32468 -235.32468 14.701267 19.808115 20.689087 3.6065999 -235.32468 0 461200 -235.32498 -235.32498 -14.287713 -13.03291 -12.852257 -16.977972 -235.32498 0 461300 -235.32537 -235.32537 42.972382 42.372092 50.083673 36.461381 -235.32537 0 461400 -235.32564 -235.32564 0.0075053907 0.040399912 -0.66881074 0.65092699 -235.32564 0 461500 -235.32564 -235.32564 0.22388682 0.30285247 0.27584227 0.092965708 -235.32564 0 461600 -235.32564 -235.32564 0.38275288 0.22167629 0.073509328 0.85307303 -235.32564 0 461700 -235.32564 -235.32564 -0.014428828 0.0065927424 -0.21028218 0.16040295 -235.32564 0 461800 -235.32564 -235.32564 -0.0013401098 0.002974876 -0.020037782 0.013042576 -235.32564 0 461806 -235.32564 -235.32564 -0.00084895523 0.0070547756 -0.00041227442 -0.0091893668 -235.32564 0 Loop time of 1.02083 on 1 procs for 864 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.323252496 -235.325643964 -235.325643964 Force two-norm initial, final = 0.591403 2.82337e-05 Force max component initial, final = 0.506875 1.97044e-05 Final line search alpha, max atom move = 1 1.97044e-05 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50393 | 0.50393 | 0.50393 | 0.0 | 49.36 Neigh | 0.31681 | 0.31681 | 0.31681 | 0.0 | 31.03 Comm | 0.089897 | 0.089897 | 0.089897 | 0.0 | 8.81 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.09 Other | | 0.1092 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 702 Dangerous builds = 614 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461806 -235.33112 -235.33112 -130.484 -72.80909 -94.018829 -224.62408 -235.33112 0 461900 -235.33366 -235.33366 -14.241333 -17.300752 -18.845699 -6.5775476 -235.33366 0 462000 -235.33385 -235.33385 -4.5595812 -0.91717734 0.8400604 -13.601627 -235.33385 0 462100 -235.33398 -235.33398 11.206115 8.5289776 7.2137613 17.875607 -235.33398 0 462200 -235.33407 -235.33407 -9.0498307 -10.554589 -11.377874 -5.2170286 -235.33407 0 462300 -235.33414 -235.33414 -2.3067423 -0.25320781 0.80361106 -7.4706302 -235.33414 0 462400 -235.33419 -235.33419 7.4263661 5.7902974 4.9464883 11.542313 -235.33419 0 462500 -235.33423 -235.33423 -6.3767619 -7.4586328 -8.067232 -3.6044209 -235.33423 0 462600 -235.33426 -235.33426 -1.8964134 -0.36673106 0.44644235 -5.7689514 -235.33426 0 462700 -235.33447 -235.33447 -28.025978 -31.795523 -34.421297 -17.861114 -235.33447 0 462800 -235.33455 -235.33455 -0.0085725723 0.58175955 -0.84157374 0.23409647 -235.33455 0 462900 -235.33457 -235.33457 0.50626169 0.36685561 -0.065911397 1.2178409 -235.33457 0 463000 -235.33457 -235.33457 0.29400348 -0.031134487 0.047626874 0.86551805 -235.33457 0 463100 -235.33457 -235.33457 0.052795868 0.21371606 0.21617851 -0.27150696 -235.33457 0 463200 -235.33457 -235.33457 0.044257106 -0.0042889759 0.16522866 -0.028168364 -235.33457 0 463300 -235.33457 -235.33457 0.43529225 0.48286192 0.33599865 0.48701618 -235.33457 0 463400 -235.33457 -235.33457 -0.061657455 -0.038654691 -0.041337208 -0.10498047 -235.33457 0 463500 -235.33457 -235.33457 -0.0042746239 0.034485314 -0.027386043 -0.019923142 -235.33457 0 463600 -235.33457 -235.33457 0.0025956073 0.0021652538 0.002018739 0.003602829 -235.33457 0 463700 -235.33457 -235.33457 0.00023635605 0.0002403113 0.00021419625 0.00025456061 -235.33457 0 463722 -235.33457 -235.33457 7.4192737e-05 0.00040932474 -0.00024557135 5.8824814e-05 -235.33457 0 Loop time of 2.27094 on 1 procs for 1916 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.331120295 -235.334566405 -235.334566405 Force two-norm initial, final = 0.55035 1.59473e-06 Force max component initial, final = 0.481371 8.76489e-07 Final line search alpha, max atom move = 1 8.76489e-07 Iterations, force evaluations = 1916 3832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1545 | 1.1545 | 1.1545 | 0.0 | 50.84 Neigh | 0.74206 | 0.74206 | 0.74206 | 0.0 | 32.68 Comm | 0.14746 | 0.14746 | 0.14746 | 0.0 | 6.49 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.02 Modify | 0.018019 | 0.018019 | 0.018019 | 0.0 | 0.79 Other | | 0.2085 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 1586 Dangerous builds = 1409 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463722 -235.34301 -235.34301 -56.046123 -21.958663 -42.859236 -103.32047 -235.34301 0 463800 -235.34403 -235.34403 3.6814818 3.5299529 3.4369444 4.0775483 -235.34403 0 463900 -235.34405 -235.34405 -1.5990926 -1.8637163 -1.490508 -1.4430535 -235.34405 0 464000 -235.34405 -235.34405 -0.3330181 -0.25097208 -0.3047827 -0.44329952 -235.34405 0 464100 -235.34405 -235.34405 -0.0056969167 0.0017805581 0.0027529545 -0.021624263 -235.34405 0 464200 -235.34405 -235.34405 -2.8722758e-05 -0.0010318795 0.00091372696 3.1984291e-05 -235.34405 0 464279 -235.34405 -235.34405 6.1166052e-06 1.4386221e-05 -2.3620502e-06 6.3256443e-06 -235.34405 0 Loop time of 0.455984 on 1 procs for 557 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.34301486 -235.344052591 -235.344052591 Force two-norm initial, final = 0.250868 4.65114e-08 Force max component initial, final = 0.221308 3.08001e-08 Final line search alpha, max atom move = 1 3.08001e-08 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35944 | 0.35944 | 0.35944 | 0.0 | 78.83 Neigh | 0.025157 | 0.025157 | 0.025157 | 0.0 | 5.52 Comm | 0.011025 | 0.011025 | 0.011025 | 0.0 | 2.42 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.11 Other | | 0.05975 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 112 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464279 -235.34521 -235.34521 56.989346 44.039636 36.884559 90.043844 -235.34521 0 464300 -235.34533 -235.34533 -1.8498947 -4.2720288 -6.3126679 5.0350127 -235.34533 0 464400 -235.34538 -235.34538 4.4643656 0.82027944 5.1060569 7.4667605 -235.34538 0 464500 -235.34539 -235.34539 -0.10843951 -0.24005736 -0.59287736 0.50761618 -235.34539 0 464600 -235.34539 -235.34539 -0.023156135 -0.042541604 -0.062489297 0.035562496 -235.34539 0 464700 -235.34539 -235.34539 -4.342184e-05 0.00016986985 0.001200733 -0.0015008684 -235.34539 0 464737 -235.34539 -235.34539 3.1079956e-05 5.5618891e-05 -1.2540148e-05 5.0161125e-05 -235.34539 0 Loop time of 0.398111 on 1 procs for 458 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.345209054 -235.345392899 -235.345392899 Force two-norm initial, final = 0.229446 3.47733e-07 Force max component initial, final = 0.19283 1.1913e-07 Final line search alpha, max atom move = 1 1.1913e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25795 | 0.25795 | 0.25795 | 0.0 | 64.79 Neigh | 0.063244 | 0.063244 | 0.063244 | 0.0 | 15.89 Comm | 0.026438 | 0.026438 | 0.026438 | 0.0 | 6.64 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.13 Other | | 0.04988 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 166 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464737 -235.33787 -235.33787 147.91325 103.41964 86.859866 253.46023 -235.33787 0 464800 -235.33994 -235.33994 -5.3194584 0.12417064 3.061364 -19.14391 -235.33994 0 464900 -235.34006 -235.34006 6.112843 3.9497724 2.780497 11.60826 -235.34006 0 465000 -235.34013 -235.34013 -6.2019911 -8.0278497 -8.9105517 -1.667572 -235.34013 0 465100 -235.34024 -235.34024 8.9474297 6.8859201 5.7111398 14.245229 -235.34024 0 465200 -235.34043 -235.34043 -0.58063194 0.3754747 -1.6411326 -0.47623791 -235.34043 0 465300 -235.34044 -235.34044 -0.010411147 -0.14182318 0.030853255 0.079736484 -235.34044 0 465400 -235.34044 -235.34044 0.075740127 0.15556718 0.016170711 0.055482494 -235.34044 0 465500 -235.34044 -235.34044 -0.1378713 -0.17305941 -0.1019355 -0.13861901 -235.34044 0 465600 -235.34044 -235.34044 -0.03655938 -0.048766697 -0.03699907 -0.023912374 -235.34044 0 465700 -235.34044 -235.34044 -0.017905253 -0.0047683403 -0.017499382 -0.031448038 -235.34044 0 465795 -235.34044 -235.34044 -3.3903086e-06 -2.0938924e-06 -5.1256577e-06 -2.9513758e-06 -235.34044 0 Loop time of 1.11353 on 1 procs for 1058 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.33786867 -235.340437451 -235.340437451 Force two-norm initial, final = 0.621476 8.09457e-07 Force max component initial, final = 0.54286 2.33185e-07 Final line search alpha, max atom move = 0.5 1.16593e-07 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64164 | 0.64164 | 0.64164 | 0.0 | 57.62 Neigh | 0.29434 | 0.29434 | 0.29434 | 0.0 | 26.43 Comm | 0.067418 | 0.067418 | 0.067418 | 0.0 | 6.05 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.09 Other | | 0.1089 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 668 Dangerous builds = 587 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465795 -235.33128 -235.33128 171.48625 122.91306 101.99688 289.54881 -235.33128 0 465800 -235.33215 -235.33215 -112.87126 -33.494945 -11.986272 -293.13258 -235.33215 0 465900 -235.33389 -235.33389 -2.5332046 -0.3963437 0.58399649 -7.7872666 -235.33389 0 466000 -235.33404 -235.33404 -0.80954353 -0.5885256 1.2905761 -3.1306811 -235.33404 0 466100 -235.33409 -235.33409 -1.6958015 -0.16304332 -2.8737148 -2.0506464 -235.33409 0 466200 -235.3341 -235.3341 -0.068547818 -0.11561643 -0.093911598 0.0038845792 -235.3341 0 466300 -235.3341 -235.3341 -0.06547104 -0.11796263 0.072980202 -0.15143069 -235.3341 0 466400 -235.3341 -235.3341 -0.0211974 -0.024998105 -0.011625872 -0.026968225 -235.3341 0 466470 -235.3341 -235.3341 -0.0031235817 0.0055823286 -0.0032702309 -0.011682843 -235.3341 0 Loop time of 0.683657 on 1 procs for 675 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.331282736 -235.334095494 -235.334095494 Force two-norm initial, final = 0.715343 3.16655e-05 Force max component initial, final = 0.620397 2.503e-05 Final line search alpha, max atom move = 1 2.503e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4322 | 0.4322 | 0.4322 | 0.0 | 63.22 Neigh | 0.16019 | 0.16019 | 0.16019 | 0.0 | 23.43 Comm | 0.034536 | 0.034536 | 0.034536 | 0.0 | 5.05 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.10 Other | | 0.05594 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 354 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466470 -235.32146 -235.32146 142.16276 93.540846 95.675509 237.27192 -235.32146 0 466500 -235.32275 -235.32275 20.7242 20.277016 19.273659 22.621924 -235.32275 0 466600 -235.32289 -235.32289 3.9937259 4.7156468 4.9199206 2.3456102 -235.32289 0 466700 -235.32289 -235.32289 0.48215186 0.43923483 0.38718623 0.62003454 -235.32289 0 466800 -235.32289 -235.32289 -0.019540123 -0.0090306672 -0.032459406 -0.017130295 -235.32289 0 466900 -235.32289 -235.32289 -0.0093732844 -0.0042607243 0.01842654 -0.042285669 -235.32289 0 467000 -235.32289 -235.32289 -0.0022803685 -0.0073305983 -0.0039657581 0.0044552508 -235.32289 0 467100 -235.32289 -235.32289 0.0052957399 0.0055718961 0.0062062023 0.0041091213 -235.32289 0 467186 -235.32289 -235.32289 -7.0659071e-05 -7.6926782e-05 -6.6758087e-05 -6.8292344e-05 -235.32289 0 Loop time of 0.624237 on 1 procs for 716 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321459087 -235.322889061 -235.322889061 Force two-norm initial, final = 0.588293 3.14882e-07 Force max component initial, final = 0.508591 1.64965e-07 Final line search alpha, max atom move = 1 1.64965e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46361 | 0.46361 | 0.46361 | 0.0 | 74.27 Neigh | 0.035285 | 0.035285 | 0.035285 | 0.0 | 5.65 Comm | 0.046025 | 0.046025 | 0.046025 | 0.0 | 7.37 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.11 Other | | 0.07848 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 148 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467186 -235.29905 -235.29905 102.5101 48.301341 55.264903 203.96405 -235.29905 0 467200 -235.30042 -235.30042 -4.1036726 3.1223354 1.4777391 -16.911092 -235.30042 0 467300 -235.30052 -235.30052 5.2515302 2.9086283 2.1939381 10.652024 -235.30052 0 467400 -235.30057 -235.30057 -4.7317794 -6.1368432 -6.4501177 -1.6083772 -235.30057 0 467500 -235.30068 -235.30068 23.837835 28.240546 30.640207 12.632753 -235.30068 0 467600 -235.30072 -235.30072 -1.3363228 -1.2172602 0.99181125 -3.7835194 -235.30072 0 467700 -235.30072 -235.30072 0.16688439 0.14797282 0.2958038 0.056876546 -235.30072 0 467800 -235.30072 -235.30072 0.10305714 0.17876285 0.018093943 0.11231463 -235.30072 0 467900 -235.30072 -235.30072 -0.16430282 -0.22898814 -0.14757041 -0.11634991 -235.30072 0 468000 -235.30072 -235.30072 -0.072237431 -0.13930358 -0.11452479 0.037116078 -235.30072 0 468100 -235.30072 -235.30072 -0.10167574 -0.11387293 -0.12268084 -0.068473459 -235.30072 0 468200 -235.30072 -235.30072 -0.0043189448 0.0047035017 -0.022471874 0.004811538 -235.30072 0 468300 -235.30072 -235.30072 -0.00028995413 -0.00062124577 -0.00025352751 4.9109021e-06 -235.30072 0 468400 -235.30072 -235.30072 -5.9067636e-05 -4.722544e-05 -4.8051991e-05 -8.1925475e-05 -235.30072 0 468452 -235.30072 -235.30072 -2.5918407e-06 -2.9179972e-06 -4.7314524e-06 -1.2607251e-07 -235.30072 0 Loop time of 1.20921 on 1 procs for 1266 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.299047708 -235.300717625 -235.300717625 Force two-norm initial, final = 0.472809 2.64171e-08 Force max component initial, final = 0.437324 1.01458e-08 Final line search alpha, max atom move = 1 1.01458e-08 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82392 | 0.82392 | 0.82392 | 0.0 | 68.14 Neigh | 0.25328 | 0.25328 | 0.25328 | 0.0 | 20.95 Comm | 0.030798 | 0.030798 | 0.030798 | 0.0 | 2.55 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.11 Other | | 0.09964 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 565 Dangerous builds = 505 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468452 -235.27647 -235.27647 112.22745 61.296279 82.022622 193.36343 -235.27647 0 468500 -235.27722 -235.27722 -20.844582 -1.3745256 -12.38903 -48.770189 -235.27722 0 468600 -235.27727 -235.27727 -4.8591016 -0.47429422 -9.3126914 -4.7903191 -235.27727 0 468700 -235.27728 -235.27728 0.0033899402 -0.24321192 -0.028359521 0.28174126 -235.27728 0 468800 -235.27728 -235.27728 0.0038167508 0.014619068 0.0084532322 -0.011622047 -235.27728 0 468900 -235.27728 -235.27728 -0.00058829526 -0.0041313067 -0.0029822886 0.0053487095 -235.27728 0 469000 -235.27728 -235.27728 -0.0018419616 -0.0017954412 -0.0025601416 -0.0011703019 -235.27728 0 469038 -235.27728 -235.27728 -1.5497781e-05 -2.8810475e-05 1.5119219e-05 -3.2802087e-05 -235.27728 0 Loop time of 0.482291 on 1 procs for 586 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.276471867 -235.277276377 -235.277276377 Force two-norm initial, final = 0.471958 4.6675e-07 Force max component initial, final = 0.414686 1.6798e-07 Final line search alpha, max atom move = 1 1.6798e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30007 | 0.30007 | 0.30007 | 0.0 | 62.22 Neigh | 0.08145 | 0.08145 | 0.08145 | 0.0 | 16.89 Comm | 0.011076 | 0.011076 | 0.011076 | 0.0 | 2.30 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.12 Other | | 0.08897 | | | 18.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 106 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 : 469038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469038 -235.24619 -235.24619 111.47642 49.862421 72.585409 211.98144 -235.24619 0 469100 -235.24713 -235.24713 -2.6142652 0.81190773 0.67390074 -9.328604 -235.24713 0 469200 -235.24718 -235.24718 5.4487813 3.6595854 3.679808 9.0069505 -235.24718 0 469300 -235.24729 -235.24729 3.5207773 6.6443352 1.1782535 2.7397433 -235.24729 0 469400 -235.24733 -235.24733 0.96525845 0.86150545 1.2017406 0.83252926 -235.24733 0 469500 -235.24733 -235.24733 -0.075527196 -0.10323712 -0.020080172 -0.10326429 -235.24733 0 469600 -235.24733 -235.24733 0.0040562158 -0.011293588 -0.00060378646 0.024066022 -235.24733 0 469700 -235.24733 -235.24733 0.012939378 0.056155147 -0.046912674 0.029575662 -235.24733 0 469800 -235.24733 -235.24733 -0.014019622 -0.03116389 -0.0099098132 -0.00098516449 -235.24733 0 469900 -235.24733 -235.24733 0.00043498402 0.0032324385 -0.00096324332 -0.00096424314 -235.24733 0 469911 -235.24733 -235.24733 0.0042764489 0.0039571111 0.008716658 0.00015557765 -235.24733 0 Loop time of 0.853811 on 1 procs for 873 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.246185707 -235.247332312 -235.247332312 Force two-norm initial, final = 0.496644 2.05599e-05 Force max component initial, final = 0.454715 1.87003e-05 Final line search alpha, max atom move = 1 1.87003e-05 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43204 | 0.43204 | 0.43204 | 0.0 | 50.60 Neigh | 0.2222 | 0.2222 | 0.2222 | 0.0 | 26.02 Comm | 0.034964 | 0.034964 | 0.034964 | 0.0 | 4.10 Output | 0.015377 | 0.015377 | 0.015377 | 0.0 | 1.80 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.10 Other | | 0.1484 | | | 17.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 462 Dangerous builds = 425 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469911 -235.21589 -235.21589 144.82267 87.687087 74.417237 272.3637 -235.21589 0 470000 -235.21802 -235.21802 12.232176 7.2780317 7.7887936 21.629701 -235.21802 0 470100 -235.21811 -235.21811 -7.9417627 -10.600398 -10.223096 -3.0017938 -235.21811 0 470200 -235.21816 -235.21816 -2.5105901 0.61146799 0.25808939 -8.4013277 -235.21816 0 470300 -235.21834 -235.21834 -5.6063277 -6.6608925 -9.2576749 -0.9004158 -235.21834 0 470400 -235.21838 -235.21838 0.43832079 0.32861158 0.48499738 0.50135341 -235.21838 0 470500 -235.21839 -235.21839 -0.068796413 -0.019505599 0.00050017471 -0.18738382 -235.21839 0 470600 -235.21839 -235.21839 0.095206095 0.10372695 0.097470084 0.084421252 -235.21839 0 470700 -235.21839 -235.21839 0.0007996059 0.0090913252 0.0079534499 -0.014645957 -235.21839 0 470800 -235.21839 -235.21839 0.00031953783 0.00036207538 0.00032104646 0.00027549165 -235.21839 0 470900 -235.21839 -235.21839 -2.264517e-07 -5.5891569e-07 -4.564135e-07 3.3597409e-07 -235.21839 0 470923 -235.21839 -235.21839 -8.1536392e-10 -1.3230818e-08 -2.5771365e-09 1.3361863e-08 -235.21839 0 Loop time of 1.06441 on 1 procs for 1012 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.215887646 -235.218388449 -235.218388449 Force two-norm initial, final = 0.641745 8.61666e-11 Force max component initial, final = 0.584371 2.86649e-11 Final line search alpha, max atom move = 0.5 1.43325e-11 Iterations, force evaluations = 1012 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56874 | 0.56874 | 0.56874 | 0.0 | 53.43 Neigh | 0.3072 | 0.3072 | 0.3072 | 0.0 | 28.86 Comm | 0.061936 | 0.061936 | 0.061936 | 0.0 | 5.82 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.08 Other | | 0.1255 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 720 Dangerous builds = 674 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470923 -235.19752 -235.19752 180.21229 147.96119 70.380124 322.29555 -235.19752 0 471000 -235.20191 -235.20191 1.2384465 6.6922214 0.86723148 -3.8441134 -235.20191 0 471100 -235.202 -235.202 5.0920352 -4.0590465 11.959297 7.3758553 -235.202 0 471200 -235.20202 -235.20202 -0.18987443 0.71779642 -0.63818698 -0.64923275 -235.20202 0 471300 -235.20202 -235.20202 -0.027472144 -0.023668142 -0.036235377 -0.022512914 -235.20202 0 471350 -235.20202 -235.20202 -0.0078204333 -0.001559977 -0.0030680014 -0.018833321 -235.20202 0 Loop time of 0.39297 on 1 procs for 427 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197516117 -235.202023637 -235.202023637 Force two-norm initial, final = 0.786039 4.15311e-05 Force max component initial, final = 0.691727 4.04159e-05 Final line search alpha, max atom move = 1 4.04159e-05 Iterations, force evaluations = 427 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2769 | 0.2769 | 0.2769 | 0.0 | 70.46 Neigh | 0.066327 | 0.066327 | 0.066327 | 0.0 | 16.88 Comm | 0.009532 | 0.009532 | 0.009532 | 0.0 | 2.43 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.10 Other | | 0.03973 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 159 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 : 471350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471350 -235.19809 -235.19809 116.67306 105.74354 43.127397 201.14825 -235.19809 0 471400 -235.1993 -235.1993 -4.6654983 -4.3546664 -4.2233663 -5.4184622 -235.1993 0 471500 -235.19942 -235.19942 3.6286354 0.71556731 6.6648039 3.5055348 -235.19942 0 471600 -235.19942 -235.19942 0.34375789 0.31530157 0.37078776 0.34518433 -235.19942 0 471700 -235.19942 -235.19942 -0.046821559 -0.052455131 0.0068261117 -0.094835659 -235.19942 0 471800 -235.19942 -235.19942 0.00020559345 0.00058882867 -0.00059589218 0.00062384387 -235.19942 0 471848 -235.19942 -235.19942 -0.0012699214 -0.0018396017 -0.0017907445 -0.00017941787 -235.19942 0 Loop time of 0.448351 on 1 procs for 498 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198089459 -235.199420341 -235.199420341 Force two-norm initial, final = 0.50202 5.58048e-06 Force max component initial, final = 0.431898 3.95036e-06 Final line search alpha, max atom move = 1 3.95036e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33172 | 0.33172 | 0.33172 | 0.0 | 73.99 Neigh | 0.049848 | 0.049848 | 0.049848 | 0.0 | 11.12 Comm | 0.023085 | 0.023085 | 0.023085 | 0.0 | 5.15 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.10 Other | | 0.04319 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 152 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 : 471848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471848 -235.19854 -235.19854 43.554831 32.462871 23.447681 74.753942 -235.19854 0 471900 -235.19866 -235.19866 -0.77696187 -0.26772924 -1.3929623 -0.67019403 -235.19866 0 472000 -235.19867 -235.19867 -0.17185013 -0.092789863 -0.12565664 -0.29710389 -235.19867 0 472100 -235.19867 -235.19867 -0.011213012 -0.0057328944 -0.015278118 -0.012628022 -235.19867 0 472131 -235.19867 -235.19867 -0.00018425095 0.00022732199 3.0866629e-05 -0.00081094146 -235.19867 0 Loop time of 0.207227 on 1 procs for 283 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19853527 -235.198668261 -235.198668261 Force two-norm initial, final = 0.18337 3.56299e-06 Force max component initial, final = 0.160541 1.74148e-06 Final line search alpha, max atom move = 1 1.74148e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14848 | 0.14848 | 0.14848 | 0.0 | 71.65 Neigh | 0.011559 | 0.011559 | 0.011559 | 0.0 | 5.58 Comm | 0.020482 | 0.020482 | 0.020482 | 0.0 | 9.88 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.12 Other | | 0.02641 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472131 -235.19825 -235.19825 22.027861 16.412262 11.968372 37.702948 -235.19825 0 472200 -235.19828 -235.19828 -0.39107905 -0.31503339 -0.19609679 -0.66210699 -235.19828 0 472300 -235.19828 -235.19828 0.0064429217 0.011415725 0.018810568 -0.010897528 -235.19828 0 472400 -235.19828 -235.19828 0.0014589579 0.00056877606 -0.00011647054 0.0039245681 -235.19828 0 472500 -235.19828 -235.19828 -4.9999776e-06 -0.00037061008 -0.00052264123 0.00087825138 -235.19828 0 472600 -235.19828 -235.19828 -3.7704145e-05 -0.00010664557 6.0941561e-05 -6.7408425e-05 -235.19828 0 472700 -235.19828 -235.19828 4.3702568e-09 4.9060318e-08 5.8489022e-08 -9.443857e-08 -235.19828 0 472711 -235.19828 -235.19828 -8.3799642e-09 -7.3739904e-09 -7.7005397e-09 -1.0065362e-08 -235.19828 0 Loop time of 0.41863 on 1 procs for 580 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198245571 -235.198278844 -235.198278844 Force two-norm initial, final = 0.0926014 3.40434e-11 Force max component initial, final = 0.0809761 2.16172e-11 Final line search alpha, max atom move = 1 2.16172e-11 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35872 | 0.35872 | 0.35872 | 0.0 | 85.69 Neigh | 0.0044768 | 0.0044768 | 0.0044768 | 0.0 | 1.07 Comm | 0.0088453 | 0.0088453 | 0.0088453 | 0.0 | 2.11 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.13 Other | | 0.04596 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8420 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8420 Ave neighs/atom = 72.5862 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472711 -235.19828 -235.19828 -0.013980603 -0.010444019 -0.0075895285 -0.023908261 -235.19828 0 472739 -235.19828 -235.19828 -2.7262123e-05 -2.0822703e-05 -4.0010027e-05 -2.0953641e-05 -235.19828 0 Loop time of 0.0274131 on 1 procs for 28 steps with 116 atoms 29.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.198279101 -235.198279101 -235.198279101 Force two-norm initial, final = 5.87486e-05 3.10495e-07 Force max component initial, final = 5.13504e-05 8.5934e-08 Final line search alpha, max atom move = 0.5 4.2967e-08 Iterations, force evaluations = 28 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025252 | 0.025252 | 0.025252 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.00168 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 472739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472739 -235.19864 -235.19864 -21.745914 -16.393547 -11.768098 -37.076096 -235.19864 0 472800 -235.19867 -235.19867 0.96848106 2.0641603 -0.14152466 0.9828076 -235.19867 0 472900 -235.19867 -235.19867 0.031769571 0.010866576 0.11773496 -0.033292828 -235.19867 0 473000 -235.19867 -235.19867 -0.0059381134 -0.0094665471 -0.018203491 0.0098556976 -235.19867 0 473042 -235.19867 -235.19867 -0.0040129147 -0.00035858669 -0.0017460433 -0.0099341141 -235.19867 0 Loop time of 0.209536 on 1 procs for 303 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198636388 -235.198668999 -235.198668999 Force two-norm initial, final = 0.0912569 2.92889e-05 Force max component initial, final = 0.0796325 2.13372e-05 Final line search alpha, max atom move = 1 2.13372e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16201 | 0.16201 | 0.16201 | 0.0 | 77.32 Neigh | 0.010593 | 0.010593 | 0.010593 | 0.0 | 5.06 Comm | 0.0051441 | 0.0051441 | 0.0051441 | 0.0 | 2.46 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.02 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.13 Other | | 0.03147 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 48 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 : 473042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473042 -235.19929 -235.19929 -42.166428 -32.282102 -22.404989 -71.812192 -235.19929 0 473100 -235.19936 -235.19936 -2.318863 -5.6521986 -6.2971904 4.9928 -235.19936 0 473200 -235.19942 -235.19942 2.5536081 0.2620995 3.3707572 4.0279675 -235.19942 0 473300 -235.19942 -235.19942 -0.035760059 -0.04221136 -0.051054112 -0.014014705 -235.19942 0 473400 -235.19942 -235.19942 -0.00041536125 0.011933323 -0.017443802 0.0042643948 -235.19942 0 473500 -235.19942 -235.19942 0.00046611417 0.00050013199 0.00027051745 0.00062769308 -235.19942 0 473600 -235.19942 -235.19942 -2.3910302e-06 1.3293921e-05 -3.6892364e-06 -1.6777775e-05 -235.19942 0 473668 -235.19942 -235.19942 1.6555021e-06 1.7597712e-06 1.5965524e-06 1.6101827e-06 -235.19942 0 Loop time of 0.609931 on 1 procs for 626 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199294978 -235.199421562 -235.199421562 Force two-norm initial, final = 0.176935 6.50624e-09 Force max component initial, final = 0.154234 3.77917e-09 Final line search alpha, max atom move = 1 3.77917e-09 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39463 | 0.39463 | 0.39463 | 0.0 | 64.70 Neigh | 0.11032 | 0.11032 | 0.11032 | 0.0 | 18.09 Comm | 0.027886 | 0.027886 | 0.027886 | 0.0 | 4.57 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.09 Other | | 0.07641 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 270 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473668 -235.20106 -235.20106 -89.581948 -81.189626 -34.012196 -153.54402 -235.20106 0 473700 -235.20185 -235.20185 -10.158702 -9.788196 -9.7363088 -10.951602 -235.20185 0 473800 -235.20202 -235.20202 0.54824393 0.30733344 0.30866978 1.0287286 -235.20202 0 473900 -235.20203 -235.20203 -0.49208978 -0.50126701 -0.45168793 -0.5233144 -235.20203 0 474000 -235.20203 -235.20203 -0.10795297 -0.13463147 -0.38876447 0.19953703 -235.20203 0 474100 -235.20203 -235.20203 -0.024130947 -0.07477385 0.012032379 -0.0096513703 -235.20203 0 474200 -235.20203 -235.20203 -0.0071311533 -0.0076147822 -0.0059109575 -0.0078677203 -235.20203 0 474231 -235.20203 -235.20203 0.025154675 0.036226979 0.026195305 0.013041741 -235.20203 0 Loop time of 0.532078 on 1 procs for 563 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201055581 -235.202032714 -235.202032714 Force two-norm initial, final = 0.383459 0.000103934 Force max component initial, final = 0.32975 7.77921e-05 Final line search alpha, max atom move = 1 7.77921e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32892 | 0.32892 | 0.32892 | 0.0 | 61.82 Neigh | 0.062089 | 0.062089 | 0.062089 | 0.0 | 11.67 Comm | 0.045768 | 0.045768 | 0.045768 | 0.0 | 8.60 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.10 Other | | 0.09464 | | | 17.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 192 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474231 -235.214 -235.214 -171.18308 -156.0089 -58.824536 -298.71579 -235.214 0 474300 -235.2178 -235.2178 -10.97972 -10.152456 -10.17156 -12.615144 -235.2178 0 474400 -235.21793 -235.21793 -3.5854677 -9.0378991 -8.325967 6.607463 -235.21793 0 474500 -235.21801 -235.21801 6.5828654 8.5926297 8.2756839 2.8802827 -235.21801 0 474600 -235.21822 -235.21822 -2.7763869 0.7324572 0.31497998 -9.3765978 -235.21822 0 474700 -235.2184 -235.2184 0.93245291 4.9398452 3.8888201 -6.0313065 -235.2184 0 474800 -235.21841 -235.21841 -0.051036793 0.34984532 0.097027013 -0.59998271 -235.21841 0 474900 -235.21841 -235.21841 -0.26081462 -0.21389796 -0.41770191 -0.15084398 -235.21841 0 475000 -235.21841 -235.21841 -0.0019906066 -0.019951676 0.0046948095 0.0092850466 -235.21841 0 475100 -235.21841 -235.21841 -0.0016245249 -0.0028005716 -0.0065832558 0.0045102528 -235.21841 0 475111 -235.21841 -235.21841 -0.0087782798 -0.019412703 -0.0095805314 0.0026583952 -235.21841 0 Loop time of 1.06217 on 1 procs for 880 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.213995271 -235.218412559 -235.218412559 Force two-norm initial, final = 0.742963 4.70409e-05 Force max component initial, final = 0.641391 4.16746e-05 Final line search alpha, max atom move = 1 4.16746e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55423 | 0.55423 | 0.55423 | 0.0 | 52.18 Neigh | 0.31947 | 0.31947 | 0.31947 | 0.0 | 30.08 Comm | 0.082626 | 0.082626 | 0.082626 | 0.0 | 7.78 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.08 Other | | 0.1048 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 757 Dangerous builds = 676 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475111 -235.24475 -235.24475 -150.3785 -107.72253 -69.453081 -273.95989 -235.24475 0 475200 -235.24721 -235.24721 -4.7762483 -6.1628667 -6.0276225 -2.1382556 -235.24721 0 475300 -235.24736 -235.24736 -1.0340199 -0.50459024 1.1346229 -3.7320925 -235.24736 0 475400 -235.24736 -235.24736 0.43441791 -0.10168646 0.55740702 0.84753317 -235.24736 0 475500 -235.24736 -235.24736 -0.040481278 -0.071669644 0.096473697 -0.14624789 -235.24736 0 475600 -235.24736 -235.24736 0.0010368413 0.0041406826 -0.004268715 0.0032385564 -235.24736 0 475700 -235.24736 -235.24736 -0.00018068204 -9.6106956e-05 -0.00017490075 -0.0002710384 -235.24736 0 475800 -235.24736 -235.24736 1.160079e-06 1.8163897e-06 1.5195354e-06 1.4431207e-07 -235.24736 0 475828 -235.24736 -235.24736 1.5669284e-09 6.7884167e-09 -5.6222615e-09 3.53463e-09 -235.24736 0 Loop time of 0.612222 on 1 procs for 717 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.2447483 -235.247364122 -235.247364122 Force two-norm initial, final = 0.656103 1.47734e-10 Force max component initial, final = 0.587986 3.34913e-11 Final line search alpha, max atom move = 0.5 1.67457e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41337 | 0.41337 | 0.41337 | 0.0 | 67.52 Neigh | 0.1018 | 0.1018 | 0.1018 | 0.0 | 16.63 Comm | 0.027524 | 0.027524 | 0.027524 | 0.0 | 4.50 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.11 Other | | 0.06877 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 266 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475828 -235.27618 -235.27618 -114.69637 -62.292745 -72.523014 -209.27336 -235.27618 0 475900 -235.27728 -235.27728 -6.8217374 -11.119224 -6.7737115 -2.5722771 -235.27728 0 476000 -235.27731 -235.27731 0.61471693 0.64070361 0.63666361 0.56678357 -235.27731 0 476100 -235.27731 -235.27731 0.12034673 0.04726944 0.39931426 -0.085543518 -235.27731 0 476200 -235.27731 -235.27731 0.32794086 0.34514822 0.49753909 0.14113526 -235.27731 0 476300 -235.27731 -235.27731 0.020959251 0.021166564 0.00084846394 0.040862726 -235.27731 0 476400 -235.27731 -235.27731 -0.00081585509 -0.00074914184 -0.00061608868 -0.0010823348 -235.27731 0 476500 -235.27731 -235.27731 -7.1711954e-06 0.0003292448 -8.8636465e-05 -0.00026212192 -235.27731 0 476529 -235.27731 -235.27731 9.0872278e-05 0.00050337589 -0.00023925111 8.4920559e-06 -235.27731 0 Loop time of 0.547944 on 1 procs for 701 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.276182737 -235.277310825 -235.277310825 Force two-norm initial, final = 0.497424 1.22803e-06 Force max component initial, final = 0.449007 1.07953e-06 Final line search alpha, max atom move = 1 1.07953e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43966 | 0.43966 | 0.43966 | 0.0 | 80.24 Neigh | 0.057214 | 0.057214 | 0.057214 | 0.0 | 10.44 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 2.23 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.12 Other | | 0.03802 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476529 -235.3 -235.3 -112.0155 -68.125288 -83.447284 -184.47392 -235.3 0 476600 -235.30038 -235.30038 12.606235 7.8034578 6.5353356 23.479912 -235.30038 0 476700 -235.30053 -235.30053 -9.2395108 -11.137787 -11.473016 -5.107729 -235.30053 0 476800 -235.30059 -235.30059 -3.2991625 0.078407302 0.89486742 -10.870762 -235.30059 0 476900 -235.3007 -235.3007 -4.51151 -6.8115517 -8.0659698 1.3429913 -235.3007 0 477000 -235.30074 -235.30074 -0.98198347 -0.98909436 -1.4437776 -0.51307849 -235.30074 0 477100 -235.30075 -235.30075 0.35950994 0.2939178 0.38406226 0.40054976 -235.30075 0 477200 -235.30075 -235.30075 0.095397582 0.14623943 0.011783923 0.12816939 -235.30075 0 477300 -235.30075 -235.30075 -0.00050901121 0.0044214764 -0.003860082 -0.0020884281 -235.30075 0 477400 -235.30075 -235.30075 -0.0063577869 -0.0040391278 -0.0073390169 -0.0076952161 -235.30075 0 477500 -235.30075 -235.30075 -0.0019178761 -0.011817261 0.0084160173 -0.0023523843 -235.30075 0 477587 -235.30075 -235.30075 4.3120055e-05 4.0347316e-05 5.4283662e-05 3.4729186e-05 -235.30075 0 Loop time of 1.10609 on 1 procs for 1058 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.3000038 -235.300745707 -235.300745707 Force two-norm initial, final = 0.460342 1.7421e-06 Force max component initial, final = 0.395709 5.24749e-07 Final line search alpha, max atom move = 0.5 2.62375e-07 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67072 | 0.67072 | 0.67072 | 0.0 | 60.64 Neigh | 0.27231 | 0.27231 | 0.27231 | 0.0 | 24.62 Comm | 0.070873 | 0.070873 | 0.070873 | 0.0 | 6.41 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.10 Other | | 0.09094 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 661 Dangerous builds = 599 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477587 -235.31491 -235.31491 -120.49819 -89.660602 -86.034014 -185.79994 -235.31491 0 477600 -235.31512 -235.31512 1.0986919 3.5110566 3.9882504 -4.2032313 -235.31512 0 477700 -235.31568 -235.31568 -0.065592409 0.88490821 1.6135678 -2.6952533 -235.31568 0 477800 -235.31571 -235.31571 0.046907245 0.085517308 0.26475053 -0.2095461 -235.31571 0 477900 -235.31571 -235.31571 0.16011072 0.51761687 -0.17229738 0.13501267 -235.31571 0 478000 -235.31571 -235.31571 -0.0024511196 -0.0030146674 -0.0017220673 -0.002616624 -235.31571 0 478100 -235.31571 -235.31571 0.0012222565 0.0011241293 -0.0089318044 0.011474445 -235.31571 0 478135 -235.31571 -235.31571 -0.0078139015 -0.0019813427 -0.019305035 -0.0021553267 -235.31571 0 Loop time of 0.474128 on 1 procs for 548 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.314911 -235.315708057 -235.315708057 Force two-norm initial, final = 0.481092 4.21605e-05 Force max component initial, final = 0.398465 4.13945e-05 Final line search alpha, max atom move = 1 4.13945e-05 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3182 | 0.3182 | 0.3182 | 0.0 | 67.11 Neigh | 0.066537 | 0.066537 | 0.066537 | 0.0 | 14.03 Comm | 0.011636 | 0.011636 | 0.011636 | 0.0 | 2.45 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.11 Other | | 0.07713 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 160 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 : 478135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478135 -235.32308 -235.32308 -129.40152 -107.38566 -80.245664 -200.57323 -235.32308 0 478200 -235.32419 -235.32419 -4.5248012 -3.8234568 -3.4897619 -6.2611849 -235.32419 0 478300 -235.32429 -235.32429 0.040534589 0.21443155 0.28887407 -0.38170186 -235.32429 0 478400 -235.32432 -235.32432 0.5178044 -0.25177909 0.60907058 1.1961217 -235.32432 0 478500 -235.32433 -235.32433 -0.97945413 -1.0207947 -1.1899799 -0.72758782 -235.32433 0 478600 -235.32433 -235.32433 0.036903229 0.049677144 0.02175926 0.039273283 -235.32433 0 478700 -235.32433 -235.32433 0.0844578 0.030495193 0.086207622 0.13667059 -235.32433 0 478800 -235.32433 -235.32433 0.019130324 -0.007653916 0.028906071 0.036138818 -235.32433 0 478900 -235.32433 -235.32433 -0.054436115 -0.0579374 -0.050638117 -0.054732829 -235.32433 0 479000 -235.32433 -235.32433 -0.0061036099 -0.0055081028 0.0040597772 -0.016862504 -235.32433 0 479014 -235.32433 -235.32433 -0.00094244175 -0.0018023864 -0.0010886986 6.3759767e-05 -235.32433 0 Loop time of 0.735571 on 1 procs for 879 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.323075209 -235.324325893 -235.324325893 Force two-norm initial, final = 0.519388 5.92212e-06 Force max component initial, final = 0.430037 3.86275e-06 Final line search alpha, max atom move = 1 3.86275e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51864 | 0.51864 | 0.51864 | 0.0 | 70.51 Neigh | 0.1379 | 0.1379 | 0.1379 | 0.0 | 18.75 Comm | 0.033359 | 0.033359 | 0.033359 | 0.0 | 4.54 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.11 Other | | 0.0447 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 270 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479014 -235.32865 -235.32865 -125.71763 -104.65986 -65.46946 -207.02358 -235.32865 0 479100 -235.32939 -235.32939 16.79501 22.624931 23.827924 3.9321748 -235.32939 0 479200 -235.32976 -235.32976 -16.098111 -14.661666 -14.170099 -19.462566 -235.32976 0 479300 -235.32997 -235.32997 -4.9919685 -10.840618 -12.713101 8.5778137 -235.32997 0 479400 -235.33043 -235.33043 -22.401093 -14.331148 -39.512471 -13.359661 -235.33043 0 479500 -235.33057 -235.33057 0.1711449 0.27829618 0.10789666 0.12724187 -235.33057 0 479600 -235.33057 -235.33057 0.04875525 0.083735398 0.043996072 0.01853428 -235.33057 0 479700 -235.33057 -235.33057 -0.018466298 -0.032348321 -0.017033586 -0.0060169876 -235.33057 0 479800 -235.33057 -235.33057 0.00097370713 0.0020253024 -0.00026512746 0.0011609464 -235.33057 0 479900 -235.33057 -235.33057 9.480656e-05 0.00012049111 0.00010106429 6.2864288e-05 -235.33057 0 480000 -235.33057 -235.33057 7.2881112e-07 6.1119343e-07 8.2584399e-07 7.4939595e-07 -235.33057 0 480008 -235.33057 -235.33057 -1.8118664e-06 -1.8224908e-06 -9.3860078e-07 -2.6745075e-06 -235.33057 0 Loop time of 1.06756 on 1 procs for 994 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328653189 -235.330574011 -235.330574011 Force two-norm initial, final = 0.519498 7.23202e-09 Force max component initial, final = 0.443721 5.73325e-09 Final line search alpha, max atom move = 1 5.73325e-09 Iterations, force evaluations = 994 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61246 | 0.61246 | 0.61246 | 0.0 | 57.37 Neigh | 0.31293 | 0.31293 | 0.31293 | 0.0 | 29.31 Comm | 0.032586 | 0.032586 | 0.032586 | 0.0 | 3.05 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.09 Other | | 0.1084 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 646 Dangerous builds = 569 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480008 -235.3339 -235.3339 -86.860009 -64.80197 -49.461643 -146.31642 -235.3339 0 480100 -235.33424 -235.33424 10.246872 13.248269 14.27635 3.2159972 -235.33424 0 480200 -235.33439 -235.33439 -9.4899904 -8.8031376 -8.5170393 -11.149794 -235.33439 0 480300 -235.33446 -235.33446 -2.7020606 -6.3061702 -7.929146 6.1291342 -235.33446 0 480400 -235.33465 -235.33465 -0.31382803 0.16545161 -0.75467298 -0.35226271 -235.33465 0 480500 -235.33468 -235.33468 -0.8343086 -0.89152862 -0.95403295 -0.65736424 -235.33468 0 480600 -235.33468 -235.33468 0.0050456764 0.0044764638 0.0072946778 0.0033658876 -235.33468 0 480700 -235.33468 -235.33468 -0.099070396 -0.11909986 -0.082584011 -0.095527316 -235.33468 0 480800 -235.33468 -235.33468 -0.0067199041 -0.0093265135 -0.016918142 0.0060849432 -235.33468 0 480868 -235.33468 -235.33468 -0.0034472202 -0.0026455185 -0.0026793638 -0.0050167782 -235.33468 0 Loop time of 0.999465 on 1 procs for 860 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333895106 -235.334683598 -235.334683598 Force two-norm initial, final = 0.360686 1.35041e-05 Force max component initial, final = 0.31348 1.07495e-05 Final line search alpha, max atom move = 1 1.07495e-05 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59061 | 0.59061 | 0.59061 | 0.0 | 59.09 Neigh | 0.26349 | 0.26349 | 0.26349 | 0.0 | 26.36 Comm | 0.068784 | 0.068784 | 0.068784 | 0.0 | 6.88 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0052044 | 0.0052044 | 0.0052044 | 0.0 | 0.52 Other | | 0.07124 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 694 Dangerous builds = 607 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480868 -235.33358 -235.33358 -3.2869205 -12.916803 3.8030637 -0.74702248 -235.33358 0 480900 -235.33361 -235.33361 0.22062775 0.12036271 0.52107804 0.020442489 -235.33361 0 481000 -235.33361 -235.33361 0.13612095 0.10954681 0.24560724 0.05320879 -235.33361 0 481100 -235.33361 -235.33361 0.060321365 0.034145866 0.10940192 0.037416313 -235.33361 0 481200 -235.33361 -235.33361 0.089168851 0.2507576 -0.10141201 0.11816096 -235.33361 0 481300 -235.33361 -235.33361 -0.0035055508 0.010634899 -0.0083264264 -0.012825125 -235.33361 0 481400 -235.33361 -235.33361 -0.0034433711 -0.0013280146 -0.0042530105 -0.0047490881 -235.33361 0 481500 -235.33361 -235.33361 -0.00063518755 0.00064037626 0.00059263163 -0.0031385705 -235.33361 0 481593 -235.33361 -235.33361 3.3768117e-07 -0.00010838149 -0.00010348382 0.00021287836 -235.33361 0 Loop time of 0.538151 on 1 procs for 725 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333579216 -235.333609185 -235.333609185 Force two-norm initial, final = 0.0308374 5.59627e-07 Force max component initial, final = 0.027667 4.55971e-07 Final line search alpha, max atom move = 1 4.55971e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39635 | 0.39635 | 0.39635 | 0.0 | 73.65 Neigh | 0.018481 | 0.018481 | 0.018481 | 0.0 | 3.43 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 5.01 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.12 Other | | 0.09554 | | | 17.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 481593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481593 -235.32867 -235.32867 83.980087 62.971465 52.859256 136.10954 -235.32867 0 481600 -235.32913 -235.32913 -55.174598 -47.501529 -44.646506 -73.37576 -235.32913 0 481700 -235.32936 -235.32936 -3.3271662 -6.5157405 -3.8419472 0.37618913 -235.32936 0 481800 -235.32939 -235.32939 0.92211722 1.1606359 0.53033374 1.075382 -235.32939 0 481900 -235.32939 -235.32939 -0.02534305 -0.025678458 -0.051958777 0.0016080854 -235.32939 0 482000 -235.32939 -235.32939 -0.00025635216 -0.00017016229 -5.9162919e-05 -0.00053973126 -235.32939 0 482100 -235.32939 -235.32939 0.00012732935 0.0002417495 0.00024166072 -0.00010142217 -235.32939 0 482200 -235.32939 -235.32939 3.1522959e-07 -1.7198699e-07 -4.1585458e-08 1.1592612e-06 -235.32939 0 482286 -235.32939 -235.32939 1.5089076e-08 5.3709953e-09 -8.0910157e-09 4.7987248e-08 -235.32939 0 Loop time of 0.589778 on 1 procs for 693 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328666694 -235.329386263 -235.329386263 Force two-norm initial, final = 0.342644 1.50024e-10 Force max component initial, final = 0.291543 1.02781e-10 Final line search alpha, max atom move = 1 1.02781e-10 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37443 | 0.37443 | 0.37443 | 0.0 | 63.49 Neigh | 0.096532 | 0.096532 | 0.096532 | 0.0 | 16.37 Comm | 0.030228 | 0.030228 | 0.030228 | 0.0 | 5.13 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.12 Other | | 0.08772 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 152 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 : 482286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482286 -235.32054 -235.32054 132.29217 101.26655 64.280507 231.32945 -235.32054 0 482300 -235.32204 -235.32204 -13.315525 -17.330401 -19.089683 -3.5264895 -235.32204 0 482400 -235.32225 -235.32225 -3.8580419 -0.65205497 0.53400511 -11.456076 -235.32225 0 482500 -235.32234 -235.32234 10.520179 8.2040824 7.2994443 16.057009 -235.32234 0 482600 -235.32241 -235.32241 -7.2213265 -8.8422816 -9.321859 -3.4998391 -235.32241 0 482700 -235.32265 -235.32265 3.2008826 3.6657779 3.2922081 2.6446618 -235.32265 0 482800 -235.32271 -235.32271 0.34729973 0.70641536 0.55107259 -0.21558876 -235.32271 0 482900 -235.32271 -235.32271 0.26486794 0.10930951 0.48128064 0.20401368 -235.32271 0 483000 -235.32272 -235.32272 -0.037575852 0.064674762 -0.38026815 0.20286583 -235.32272 0 483100 -235.32272 -235.32272 0.013241348 0.021295717 0.010355888 0.0080724396 -235.32272 0 483200 -235.32272 -235.32272 0.02887465 0.024113368 0.0010148613 0.06149572 -235.32272 0 483300 -235.32272 -235.32272 0.0063217903 0.008739922 0.0014228491 0.0088025998 -235.32272 0 483400 -235.32272 -235.32272 -0.00076585919 -0.00088729585 -0.00090787288 -0.00050240885 -235.32272 0 483500 -235.32272 -235.32272 -1.6310613e-05 -1.0893094e-05 -9.4433173e-06 -2.8595429e-05 -235.32272 0 483600 -235.32272 -235.32272 -6.3033195e-07 9.2647338e-07 1.3760056e-06 -4.1934748e-06 -235.32272 0 483692 -235.32272 -235.32272 -3.4328514e-09 -4.02391e-09 -4.1347523e-09 -2.139892e-09 -235.32272 0 Loop time of 1.40192 on 1 procs for 1406 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.320537448 -235.322715405 -235.322715405 Force two-norm initial, final = 0.562663 4.08578e-11 Force max component initial, final = 0.495625 8.86241e-12 Final line search alpha, max atom move = 0.5 4.4312e-12 Iterations, force evaluations = 1406 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89557 | 0.89557 | 0.89557 | 0.0 | 63.88 Neigh | 0.34212 | 0.34212 | 0.34212 | 0.0 | 24.40 Comm | 0.068093 | 0.068093 | 0.068093 | 0.0 | 4.86 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 0.09 Other | | 0.09455 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 748 Dangerous builds = 685 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483692 -235.3127 -235.3127 144.80454 113.27195 80.989871 240.15181 -235.3127 0 483700 -235.31394 -235.31394 -13.401562 -18.926176 -12.510013 -8.7684964 -235.31394 0 483800 -235.31411 -235.31411 -3.217988 0.59068753 1.8524682 -12.09712 -235.31411 0 483900 -235.31419 -235.31419 5.3235008 3.2476845 2.5390485 10.183769 -235.31419 0 484000 -235.31423 -235.31423 -4.9655702 -6.4627518 -6.8549912 -1.5789677 -235.31423 0 484100 -235.31442 -235.31442 -8.8901367 -16.964282 0.70791029 -10.414038 -235.31442 0 484200 -235.31446 -235.31446 3.0342863 1.5289306 3.4512385 4.1226898 -235.31446 0 484300 -235.31446 -235.31446 -0.17419312 -0.16251895 -0.11880343 -0.24125698 -235.31446 0 484400 -235.31446 -235.31446 -0.0070245108 -0.20054672 0.21543733 -0.035964138 -235.31446 0 484500 -235.31446 -235.31446 -0.0015404793 -0.0015804507 -0.0012782927 -0.0017626943 -235.31446 0 484600 -235.31446 -235.31446 3.6477544e-05 3.3161456e-05 3.2982801e-05 4.3288374e-05 -235.31446 0 484627 -235.31446 -235.31446 3.2656413e-06 8.7559985e-07 1.0603615e-06 7.8609626e-06 -235.31446 0 Loop time of 1.0862 on 1 procs for 935 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.312696423 -235.314464908 -235.314464908 Force two-norm initial, final = 0.598848 2.60618e-08 Force max component initial, final = 0.51472 1.68467e-08 Final line search alpha, max atom move = 0.5 8.42335e-09 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53202 | 0.53202 | 0.53202 | 0.0 | 48.98 Neigh | 0.32653 | 0.32653 | 0.32653 | 0.0 | 30.06 Comm | 0.10848 | 0.10848 | 0.10848 | 0.0 | 9.99 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.09 Other | | 0.1181 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 727 Dangerous builds = 665 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484627 -235.29996 -235.29996 130.53011 97.091595 85.952481 208.54625 -235.29996 0 484700 -235.30072 -235.30072 6.3019186 8.0836992 8.4214848 2.4005718 -235.30072 0 484800 -235.30077 -235.30077 -6.0261788 -5.6980932 -5.5313403 -6.8491029 -235.30077 0 484900 -235.30091 -235.30091 -3.9462799 -4.7235677 -8.5318126 1.4165405 -235.30091 0 485000 -235.30094 -235.30094 -0.031330839 0.24233001 -0.058494301 -0.27782822 -235.30094 0 485100 -235.30094 -235.30094 -0.22995814 -0.34768997 -0.23618872 -0.10599572 -235.30094 0 485200 -235.30094 -235.30094 -0.0093082621 -0.026922533 -0.029964912 0.028962659 -235.30094 0 485300 -235.30094 -235.30094 -0.051389296 -0.031085431 -0.0075173229 -0.11556514 -235.30094 0 485400 -235.30094 -235.30094 -0.060496024 -0.056171033 -0.089590572 -0.035726468 -235.30094 0 485500 -235.30094 -235.30094 -0.0015163077 -0.00067808884 -0.00043006127 -0.003440773 -235.30094 0 485525 -235.30094 -235.30094 -0.0046677997 -0.0069047695 -0.0071487307 5.0101142e-05 -235.30094 0 Loop time of 0.92214 on 1 procs for 898 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.29996056 -235.300941443 -235.300941443 Force two-norm initial, final = 0.528986 2.15127e-05 Force max component initial, final = 0.447132 1.53302e-05 Final line search alpha, max atom move = 1 1.53302e-05 Iterations, force evaluations = 898 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53964 | 0.53964 | 0.53964 | 0.0 | 58.52 Neigh | 0.27417 | 0.27417 | 0.27417 | 0.0 | 29.73 Comm | 0.040161 | 0.040161 | 0.040161 | 0.0 | 4.36 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.09 Other | | 0.06718 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 502 Dangerous builds = 464 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485525 -235.27864 -235.27864 117.1319 73.991083 84.002344 193.40228 -235.27864 0 485600 -235.27939 -235.27939 0.447468 0.68758364 -0.025599151 0.68041951 -235.27939 0 485700 -235.27941 -235.27941 0.087361174 0.028964323 0.12721347 0.10590572 -235.27941 0 485800 -235.27941 -235.27941 -0.027158643 -0.034981381 -0.022460331 -0.024034217 -235.27941 0 485900 -235.27941 -235.27941 0.00152253 0.0050450623 -0.0019225649 0.0014450926 -235.27941 0 486000 -235.27941 -235.27941 0.00029878674 0.0013387598 0.00048422937 -0.00092662899 -235.27941 0 486100 -235.27941 -235.27941 0.00024349212 0.00025185965 0.00019586305 0.00028275365 -235.27941 0 486200 -235.27941 -235.27941 4.4447424e-06 -8.6009535e-06 2.403034e-06 1.9532147e-05 -235.27941 0 486233 -235.27941 -235.27941 -6.5191271e-08 -1.8917118e-07 -8.8971085e-08 8.2568454e-08 -235.27941 0 Loop time of 0.527363 on 1 procs for 708 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.278642711 -235.279409359 -235.279409359 Force two-norm initial, final = 0.481484 1.77979e-08 Force max component initial, final = 0.414773 3.68414e-09 Final line search alpha, max atom move = 0.5 1.84207e-09 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3266 | 0.3266 | 0.3266 | 0.0 | 61.93 Neigh | 0.089176 | 0.089176 | 0.089176 | 0.0 | 16.91 Comm | 0.027922 | 0.027922 | 0.027922 | 0.0 | 5.29 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.13 Other | | 0.08284 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 105 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 : 486233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486233 -235.24957 -235.24957 113.50003 57.294021 76.970474 206.2356 -235.24957 0 486300 -235.25051 -235.25051 -7.2133744 -3.2206321 -6.5777564 -11.841735 -235.25051 0 486400 -235.25057 -235.25057 2.4647008 3.1792936 2.0567468 2.158062 -235.25057 0 486500 -235.25057 -235.25057 0.10315757 0.0883015 0.095328987 0.12584221 -235.25057 0 486600 -235.25057 -235.25057 -0.13108674 -0.18143865 -0.077241022 -0.13458057 -235.25057 0 486700 -235.25057 -235.25057 -0.065356193 -0.079288157 -0.052256033 -0.06452439 -235.25057 0 486800 -235.25057 -235.25057 -0.0096007978 -0.0016558064 -0.017339628 -0.0098069595 -235.25057 0 486900 -235.25057 -235.25057 -0.01523364 0.0042318678 -0.030285396 -0.019647392 -235.25057 0 487000 -235.25057 -235.25057 0.0002661876 0.00027001906 -0.0033241599 0.0038527037 -235.25057 0 487100 -235.25057 -235.25057 3.8148039e-06 -1.2710577e-06 1.8206201e-06 1.0894849e-05 -235.25057 0 487200 -235.25057 -235.25057 9.2109569e-08 -1.4644653e-07 1.0183854e-07 3.2093669e-07 -235.25057 0 487300 -235.25057 -235.25057 1.0713142e-09 4.2946225e-09 -2.6976085e-10 -8.1091917e-10 -235.25057 0 487311 -235.25057 -235.25057 -4.3686108e-09 2.7315629e-09 -1.1266119e-08 -4.5712763e-09 -235.25057 0 Loop time of 0.833526 on 1 procs for 1078 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.249572348 -235.250574551 -235.250574551 Force two-norm initial, final = 0.491295 3.34781e-11 Force max component initial, final = 0.442398 2.41698e-11 Final line search alpha, max atom move = 1 2.41698e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57026 | 0.57026 | 0.57026 | 0.0 | 68.42 Neigh | 0.061417 | 0.061417 | 0.061417 | 0.0 | 7.37 Comm | 0.049719 | 0.049719 | 0.049719 | 0.0 | 5.96 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.12 Other | | 0.1509 | | | 18.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487311 -235.2184 -235.2184 142.73763 85.177827 79.231136 263.80393 -235.2184 0 487400 -235.22049 -235.22049 -3.1880563 -1.1507701 -4.0128273 -4.4005714 -235.22049 0 487500 -235.22053 -235.22053 -0.58796747 -0.74890679 -0.53355024 -0.48144538 -235.22053 0 487600 -235.22053 -235.22053 -0.060074735 0.032500742 -0.14974368 -0.062981266 -235.22053 0 487700 -235.22053 -235.22053 -0.022251714 -0.16680977 -0.0095674826 0.10962211 -235.22053 0 487800 -235.22053 -235.22053 -0.084309927 -0.1452135 -0.073074675 -0.034641611 -235.22053 0 487869 -235.22053 -235.22053 0.0094011018 0.014774 0.01419161 -0.00076230546 -235.22053 0 Loop time of 0.457847 on 1 procs for 558 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.218395689 -235.22053487 -235.22053487 Force two-norm initial, final = 0.624736 5.81622e-05 Force max component initial, final = 0.566018 3.17127e-05 Final line search alpha, max atom move = 1 3.17127e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27832 | 0.27832 | 0.27832 | 0.0 | 60.79 Neigh | 0.054924 | 0.054924 | 0.054924 | 0.0 | 12.00 Comm | 0.02331 | 0.02331 | 0.02331 | 0.0 | 5.09 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.12 Other | | 0.1007 | | | 21.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 112 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487869 -235.19589 -235.19589 183.7432 143.97711 80.370694 326.88178 -235.19589 0 487900 -235.19995 -235.19995 -81.67954 -77.321182 -93.23391 -74.483527 -235.19995 0 488000 -235.20035 -235.20035 0.75157366 0.14594868 -1.7186886 3.8274609 -235.20035 0 488100 -235.20036 -235.20036 1.8508938 1.7717026 3.0005073 0.78047157 -235.20036 0 488200 -235.20036 -235.20036 0.28363115 0.4852666 0.053587442 0.31203941 -235.20036 0 488300 -235.20036 -235.20036 0.0095177192 0.0070558143 -0.0077198451 0.029217188 -235.20036 0 488400 -235.20036 -235.20036 0.033283162 0.01134897 0.047411454 0.041089061 -235.20036 0 488462 -235.20036 -235.20036 0.029322762 0.020948626 0.035795165 0.031224495 -235.20036 0 Loop time of 0.52301 on 1 procs for 593 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195892149 -235.200357121 -235.200357121 Force two-norm initial, final = 0.795104 0.000116869 Force max component initial, final = 0.701575 7.68821e-05 Final line search alpha, max atom move = 1 7.68821e-05 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33462 | 0.33462 | 0.33462 | 0.0 | 63.98 Neigh | 0.098644 | 0.098644 | 0.098644 | 0.0 | 18.86 Comm | 0.024568 | 0.024568 | 0.024568 | 0.0 | 4.70 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.11 Other | | 0.06451 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 150 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488462 -235.19331 -235.19331 160.74992 147.62074 62.471424 272.15759 -235.19331 0 488500 -235.19571 -235.19571 8.7294066 7.1767119 7.1283321 11.883176 -235.19571 0 488600 -235.19598 -235.19598 -0.075387811 -3.2375313 0.65459408 2.3567738 -235.19598 0 488700 -235.19599 -235.19599 0.2899231 -0.015733143 0.53301944 0.35248299 -235.19599 0 488800 -235.19599 -235.19599 0.057869121 0.057741136 0.051768471 0.064097758 -235.19599 0 488900 -235.19599 -235.19599 -0.07415865 -0.078748611 -0.069044294 -0.074683045 -235.19599 0 489000 -235.19599 -235.19599 0.031525218 0.045750203 0.024820959 0.024004492 -235.19599 0 489008 -235.19599 -235.19599 0.010233693 0.015991121 0.0056666113 0.0090433463 -235.19599 0 Loop time of 0.450322 on 1 procs for 546 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193310359 -235.195993293 -235.195993293 Force two-norm initial, final = 0.68552 5.13067e-05 Force max component initial, final = 0.584381 3.43418e-05 Final line search alpha, max atom move = 1 3.43418e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33973 | 0.33973 | 0.33973 | 0.0 | 75.44 Neigh | 0.025453 | 0.025453 | 0.025453 | 0.0 | 5.65 Comm | 0.026246 | 0.026246 | 0.026246 | 0.0 | 5.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.12 Other | | 0.05824 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 116 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 : 489008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489008 -235.19503 -235.19503 56.359801 44.093979 31.943931 93.041494 -235.19503 0 489100 -235.19522 -235.19522 -0.97972911 -0.84107716 -0.070779344 -2.0273308 -235.19522 0 489200 -235.19522 -235.19522 -0.1657415 -0.33270913 -0.35626437 0.19174899 -235.19522 0 489300 -235.19522 -235.19522 -0.59788128 -0.53284346 -0.34272746 -0.91807294 -235.19522 0 489400 -235.19522 -235.19522 0.01757863 -0.091316065 0.11489774 0.029154213 -235.19522 0 489500 -235.19522 -235.19522 -0.0059503085 -0.0071275489 -0.0017787679 -0.0089446086 -235.19522 0 Loop time of 0.346514 on 1 procs for 492 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195030129 -235.195219432 -235.195219432 Force two-norm initial, final = 0.232845 2.49139e-05 Force max component initial, final = 0.199839 1.92105e-05 Final line search alpha, max atom move = 1 1.92105e-05 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23857 | 0.23857 | 0.23857 | 0.0 | 68.85 Neigh | 0.032508 | 0.032508 | 0.032508 | 0.0 | 9.38 Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 5.80 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.12 Other | | 0.05485 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 76 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489500 -235.19464 -235.19464 34.930643 27.249456 20.198729 57.343744 -235.19464 0 489600 -235.19471 -235.19471 -0.01573789 -0.025153798 -0.013230639 -0.0088292332 -235.19471 0 489700 -235.19471 -235.19471 -0.031763884 -0.059922945 0.0050759407 -0.040444649 -235.19471 0 489800 -235.19471 -235.19471 0.0020272414 0.0056101334 -0.0082653382 0.008736929 -235.19471 0 489900 -235.19471 -235.19471 0.0035623704 0.00384802 0.0038010315 0.0030380596 -235.19471 0 490000 -235.19471 -235.19471 -7.5601957e-06 -0.00011986694 1.050088e-05 8.6685476e-05 -235.19471 0 490100 -235.19471 -235.19471 -1.8197493e-05 -2.0785045e-05 -3.0064415e-05 -3.7430182e-06 -235.19471 0 490200 -235.19471 -235.19471 -3.6952337e-07 -3.0512607e-07 -2.4483817e-07 -5.5860586e-07 -235.19471 0 490300 -235.19471 -235.19471 -1.6603594e-08 -1.3564578e-07 -1.4413781e-07 2.2997281e-07 -235.19471 0 490346 -235.19471 -235.19471 4.4424807e-08 -5.4295174e-10 -4.0253547e-09 1.3784273e-07 -235.19471 0 Loop time of 0.68453 on 1 procs for 846 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194638958 -235.19471143 -235.19471143 Force two-norm initial, final = 0.143951 2.96684e-10 Force max component initial, final = 0.123176 2.9608e-10 Final line search alpha, max atom move = 1 2.9608e-10 Iterations, force evaluations = 846 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50657 | 0.50657 | 0.50657 | 0.0 | 74.00 Neigh | 0.024337 | 0.024337 | 0.024337 | 0.0 | 3.56 Comm | 0.029965 | 0.029965 | 0.029965 | 0.0 | 4.38 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.12 Other | | 0.1226 | | | 17.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8420 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8420 Ave neighs/atom = 72.5862 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490346 -235.19453 -235.19453 11.305003 8.8537688 6.5819099 18.47933 -235.19453 0 490400 -235.19454 -235.19454 0.23234529 -0.054550758 0.32166686 0.42991976 -235.19454 0 490500 -235.19454 -235.19454 0.50804339 0.091227968 0.57531036 0.85759185 -235.19454 0 490600 -235.19454 -235.19454 0.050964617 -0.073126102 0.11848847 0.10753148 -235.19454 0 490700 -235.19454 -235.19454 0.055451834 0.043967412 0.056621473 0.065766616 -235.19454 0 490748 -235.19454 -235.19454 -6.4129564e-05 -0.00033687582 -0.00062221669 0.00076670381 -235.19454 0 Loop time of 0.306257 on 1 procs for 402 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194533404 -235.19454092 -235.19454092 Force two-norm initial, final = 0.0465032 5.00198e-06 Force max component initial, final = 0.0396963 1.64697e-06 Final line search alpha, max atom move = 1 1.64697e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25793 | 0.25793 | 0.25793 | 0.0 | 84.22 Neigh | 0.0032561 | 0.0032561 | 0.0032561 | 0.0 | 1.06 Comm | 0.022064 | 0.022064 | 0.022064 | 0.0 | 7.20 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.13 Other | | 0.02254 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 490748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490748 -235.19472 -235.19472 -12.763932 -10.03668 -7.4336038 -20.821512 -235.19472 0 490800 -235.19473 -235.19473 -0.84460447 -1.272215 -0.94999324 -0.3116052 -235.19473 0 490900 -235.19473 -235.19473 -0.023453562 -0.029332342 -0.00495885 -0.036069493 -235.19473 0 491000 -235.19473 -235.19473 -0.0011221651 -0.027406872 -0.0019545308 0.025994908 -235.19473 0 491065 -235.19473 -235.19473 0.000310835 0.00069175408 -0.00060071272 0.00084146365 -235.19473 0 Loop time of 0.218484 on 1 procs for 317 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194724345 -235.194733925 -235.194733925 Force two-norm initial, final = 0.0524587 4.59816e-06 Force max component initial, final = 0.0447284 1.80764e-06 Final line search alpha, max atom move = 1 1.80764e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16605 | 0.16605 | 0.16605 | 0.0 | 76.00 Neigh | 0.0036099 | 0.0036099 | 0.0036099 | 0.0 | 1.65 Comm | 0.0044937 | 0.0044937 | 0.0044937 | 0.0 | 2.06 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.12 Other | | 0.04402 | | | 20.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491065 -235.19519 -235.19519 -35.88547 -28.380814 -20.765967 -58.509629 -235.19519 0 491100 -235.19521 -235.19521 6.8453718 4.6368955 4.2133481 11.685872 -235.19521 0 491200 -235.19526 -235.19526 -4.3144171 -5.6527892 -4.1705497 -3.1199125 -235.19526 0 491300 -235.19526 -235.19526 -0.013303658 0.032401978 -0.026826391 -0.04548656 -235.19526 0 491400 -235.19526 -235.19526 -0.12376971 -0.17680416 -0.13439525 -0.060109732 -235.19526 0 491500 -235.19526 -235.19526 -0.0019533263 0.023485346 -0.004233689 -0.025111636 -235.19526 0 491600 -235.19526 -235.19526 -8.1590724e-05 -0.00044462829 0.00054848591 -0.0003486298 -235.19526 0 491694 -235.19526 -235.19526 -0.00012998731 -0.00021941651 -9.7174228e-05 -7.3371195e-05 -235.19526 0 Loop time of 0.591955 on 1 procs for 629 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19518619 -235.195262676 -235.195262676 Force two-norm initial, final = 0.147462 5.46549e-07 Force max component initial, final = 0.125687 4.71304e-07 Final line search alpha, max atom move = 1 4.71304e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39518 | 0.39518 | 0.39518 | 0.0 | 66.76 Neigh | 0.11588 | 0.11588 | 0.11588 | 0.0 | 19.58 Comm | 0.027234 | 0.027234 | 0.027234 | 0.0 | 4.60 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.12 Other | | 0.05287 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 234 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491694 -235.19585 -235.19585 -56.084479 -44.840629 -31.77686 -91.635947 -235.19585 0 491700 -235.19588 -235.19588 -17.207768 -14.015743 -13.1105 -24.497063 -235.19588 0 491800 -235.19597 -235.19597 -2.3966802 -5.7098719 -6.1445336 4.6643648 -235.19597 0 491900 -235.19603 -235.19603 -4.9696183 -8.825075 -1.8943063 -4.1894735 -235.19603 0 492000 -235.19604 -235.19604 0.010250573 0.11717951 0.01291647 -0.099344259 -235.19604 0 492100 -235.19604 -235.19604 0.1031641 0.060358674 0.0520316 0.19710204 -235.19604 0 492200 -235.19604 -235.19604 -2.0174926e-05 -9.0559634e-05 4.1136212e-05 -1.1101357e-05 -235.19604 0 492218 -235.19604 -235.19604 1.1161146e-05 -2.294443e-05 2.2634087e-05 3.3793779e-05 -235.19604 0 Loop time of 0.596013 on 1 procs for 524 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195854135 -235.196043157 -235.196043157 Force two-norm initial, final = 0.23071 3.34657e-07 Force max component initial, final = 0.196836 9.08865e-08 Final line search alpha, max atom move = 0.5 4.54432e-08 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27921 | 0.27921 | 0.27921 | 0.0 | 46.85 Neigh | 0.22832 | 0.22832 | 0.22832 | 0.0 | 38.31 Comm | 0.029433 | 0.029433 | 0.029433 | 0.0 | 4.94 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.05843 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 414 Dangerous builds = 399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492218 -235.19885 -235.19885 -133.87917 -124.99462 -54.121795 -222.5211 -235.19885 0 492300 -235.20104 -235.20104 -1.1883918 -0.91557902 -0.92822261 -1.7213738 -235.20104 0 492400 -235.20111 -235.20111 -0.29308004 -0.64521014 -0.96935707 0.73532708 -235.20111 0 492500 -235.20112 -235.20112 -0.053780971 -0.086220359 0.092647879 -0.16777043 -235.20112 0 492600 -235.20112 -235.20112 -0.013034676 -0.0014559822 -0.01648086 -0.021167186 -235.20112 0 492698 -235.20112 -235.20112 -0.00050056295 -0.001069988 -0.0015453445 0.0011136436 -235.20112 0 Loop time of 0.448958 on 1 procs for 480 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198852996 -235.20111511 -235.20111511 Force two-norm initial, final = 0.565365 4.71266e-06 Force max component initial, final = 0.477938 3.31713e-06 Final line search alpha, max atom move = 1 3.31713e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2856 | 0.2856 | 0.2856 | 0.0 | 63.61 Neigh | 0.076262 | 0.076262 | 0.076262 | 0.0 | 16.99 Comm | 0.011578 | 0.011578 | 0.011578 | 0.0 | 2.58 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.10 Other | | 0.07499 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 187 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492698 -235.21775 -235.21775 -185.44915 -160.9411 -75.347137 -320.05922 -235.21775 0 492700 -235.21807 -235.21807 97.741663 96.352939 121.27502 75.597025 -235.21807 0 492800 -235.22164 -235.22164 -4.9454774 -11.54031 -10.616837 7.3207148 -235.22164 0 492900 -235.22178 -235.22178 6.5160907 9.3229473 8.8634758 1.3618488 -235.22178 0 493000 -235.22186 -235.22186 -7.7783409 -7.2230168 -7.2099028 -8.902103 -235.22186 0 493100 -235.22218 -235.22218 5.34609 -2.7955099 20.366843 -1.533063 -235.22218 0 493200 -235.22226 -235.22226 -3.5653304 -1.1979207 -5.2979299 -4.2001408 -235.22226 0 493300 -235.22228 -235.22228 -0.1355055 -0.099091928 -0.88344131 0.57601674 -235.22228 0 493400 -235.22228 -235.22228 -0.015007964 -0.021940357 -0.032510402 0.0094268659 -235.22228 0 493500 -235.22228 -235.22228 -0.00014395665 0.0028504835 0.00083709109 -0.0041194445 -235.22228 0 493508 -235.22228 -235.22228 -2.8488185e-05 -0.00050390889 -0.00056462874 0.00098307307 -235.22228 0 Loop time of 0.929278 on 1 procs for 810 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.21774864 -235.222282934 -235.222282934 Force two-norm initial, final = 0.794291 4.786e-06 Force max component initial, final = 0.687216 2.11109e-06 Final line search alpha, max atom move = 1 2.11109e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42304 | 0.42304 | 0.42304 | 0.0 | 45.52 Neigh | 0.29808 | 0.29808 | 0.29808 | 0.0 | 32.08 Comm | 0.099969 | 0.099969 | 0.099969 | 0.0 | 10.76 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.08 Other | | 0.1073 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 720 Dangerous builds = 631 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493508 -235.25048 -235.25048 -143.91505 -96.924962 -76.233885 -258.58629 -235.25048 0 493600 -235.25248 -235.25248 2.170304 3.2136373 3.3490178 -0.051743188 -235.25248 0 493700 -235.25253 -235.25253 -1.1568792 0.46740935 -0.80900963 -3.1290372 -235.25253 0 493800 -235.25253 -235.25253 0.21687995 0.1100902 0.39364689 0.14690274 -235.25253 0 493900 -235.25253 -235.25253 0.046346244 0.029038032 -0.058311562 0.16831226 -235.25253 0 494000 -235.25253 -235.25253 0.002719771 0.016587184 -0.012886827 0.0044589552 -235.25253 0 494100 -235.25253 -235.25253 0.00065145935 0.00021873858 0.000114631 0.0016210085 -235.25253 0 494200 -235.25253 -235.25253 0.00055282326 0.00026869893 0.0013938233 -4.0524595e-06 -235.25253 0 494300 -235.25253 -235.25253 1.2211717e-05 9.40636e-06 1.6081073e-05 1.1147718e-05 -235.25253 0 494386 -235.25253 -235.25253 -7.7811804e-08 8.4657529e-08 -3.4120607e-07 2.311313e-08 -235.25253 0 Loop time of 0.708069 on 1 procs for 878 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.250476047 -235.252531291 -235.252531291 Force two-norm initial, final = 0.620284 1.37097e-09 Force max component initial, final = 0.554982 7.32081e-10 Final line search alpha, max atom move = 0.5 3.6604e-10 Iterations, force evaluations = 878 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48119 | 0.48119 | 0.48119 | 0.0 | 67.96 Neigh | 0.079968 | 0.079968 | 0.079968 | 0.0 | 11.29 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 4.05 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.12 Other | | 0.1173 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 154 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 : 494386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494386 -235.28009 -235.28009 -116.48772 -68.741316 -79.735013 -200.98683 -235.28009 0 494400 -235.2804 -235.2804 16.492563 19.024598 18.791789 11.661302 -235.2804 0 494500 -235.28101 -235.28101 0.64389778 -0.92647919 1.1950996 1.6630729 -235.28101 0 494600 -235.28103 -235.28103 1.2566845 2.4418174 2.5539644 -1.2257284 -235.28103 0 494700 -235.28103 -235.28103 -0.32894009 -0.86522413 0.1374231 -0.25901922 -235.28103 0 494800 -235.28103 -235.28103 -0.23468213 -0.25044222 -0.21271741 -0.24088675 -235.28103 0 494900 -235.28103 -235.28103 -0.0055639632 -0.003959717 -0.0098809936 -0.002851179 -235.28103 0 495000 -235.28103 -235.28103 -0.0011471974 -0.00076326453 0.00018830243 -0.00286663 -235.28103 0 495100 -235.28103 -235.28103 -2.1259946e-06 6.880495e-06 7.401281e-06 -2.065976e-05 -235.28103 0 495104 -235.28103 -235.28103 1.3910083e-07 -2.3830497e-05 2.08722e-05 3.3755991e-06 -235.28103 0 Loop time of 0.63122 on 1 procs for 718 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.280089327 -235.281029338 -235.281029338 Force two-norm initial, final = 0.4896 1.88176e-07 Force max component initial, final = 0.431231 5.11067e-08 Final line search alpha, max atom move = 0.5 2.55533e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37935 | 0.37935 | 0.37935 | 0.0 | 60.10 Neigh | 0.079235 | 0.079235 | 0.079235 | 0.0 | 12.55 Comm | 0.058247 | 0.058247 | 0.058247 | 0.0 | 9.23 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.11 Other | | 0.1135 | | | 17.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 186 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 : 495104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495104 -235.30133 -235.30133 -117.34868 -80.196779 -87.629635 -184.21964 -235.30133 0 495200 -235.30202 -235.30202 -2.2182815 -2.2455625 -0.79660462 -3.6126774 -235.30202 0 495300 -235.30203 -235.30203 0.082324883 0.14187282 0.52714029 -0.42203847 -235.30203 0 495400 -235.30203 -235.30203 0.14142283 0.31735949 0.14909409 -0.0421851 -235.30203 0 495500 -235.30203 -235.30203 0.0025664385 0.0019259262 -0.00027639822 0.0060497874 -235.30203 0 495600 -235.30203 -235.30203 0.00067450546 0.00066679265 0.004062532 -0.0027058083 -235.30203 0 495700 -235.30203 -235.30203 0.0012066883 -0.001883529 0.0040896439 0.0014139501 -235.30203 0 495800 -235.30203 -235.30203 0.0044477352 0.0055521181 0.0056791887 0.0021118988 -235.30203 0 495900 -235.30203 -235.30203 -0.0012601841 -0.0013507238 -0.0013792064 -0.0010506223 -235.30203 0 496000 -235.30203 -235.30203 -2.5270548e-05 -1.3876062e-05 -2.0355055e-05 -4.1580527e-05 -235.30203 0 496029 -235.30203 -235.30203 -7.5461516e-05 -4.9890873e-05 -0.0001090576 -6.7436078e-05 -235.30203 0 Loop time of 0.744157 on 1 procs for 925 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301327355 -235.302030165 -235.302030165 Force two-norm initial, final = 0.471879 3.02218e-07 Force max component initial, final = 0.395166 2.3391e-07 Final line search alpha, max atom move = 1 2.3391e-07 Iterations, force evaluations = 925 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51017 | 0.51017 | 0.51017 | 0.0 | 68.56 Neigh | 0.062688 | 0.062688 | 0.062688 | 0.0 | 8.42 Comm | 0.05272 | 0.05272 | 0.05272 | 0.0 | 7.08 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.12 Other | | 0.1175 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 103 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 : 496029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496029 -235.31426 -235.31426 -125.20602 -97.671347 -88.439944 -189.50677 -235.31426 0 496100 -235.31505 -235.31505 6.0859515 5.5275502 6.3299668 6.4003376 -235.31505 0 496200 -235.31511 -235.31511 -0.0031852679 -0.35098151 0.3001322 0.041293508 -235.31511 0 496300 -235.31511 -235.31511 -0.011541682 -0.060988888 -0.019566388 0.04593023 -235.31511 0 496400 -235.31511 -235.31511 -0.013992854 -0.01403665 -0.013709423 -0.014232489 -235.31511 0 496500 -235.31511 -235.31511 -0.00084550603 -0.0040065346 -0.0084404532 0.0099104698 -235.31511 0 496600 -235.31511 -235.31511 -0.0016503046 -0.002255863 -0.0016141894 -0.0010808614 -235.31511 0 496700 -235.31511 -235.31511 -0.0011152497 -0.0012396804 -0.00041635036 -0.0016897183 -235.31511 0 496786 -235.31511 -235.31511 -7.5690914e-05 0.00019480424 -0.00030648109 -0.00011539589 -235.31511 0 Loop time of 0.602724 on 1 procs for 757 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31425759 -235.315108152 -235.315108152 Force two-norm initial, final = 0.49664 8.55233e-07 Force max component initial, final = 0.406413 6.57136e-07 Final line search alpha, max atom move = 1 6.57136e-07 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45821 | 0.45821 | 0.45821 | 0.0 | 76.02 Neigh | 0.059805 | 0.059805 | 0.059805 | 0.0 | 9.92 Comm | 0.030133 | 0.030133 | 0.030133 | 0.0 | 5.00 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.12 Other | | 0.05371 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 132 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 : 496786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496786 -235.32175 -235.32175 -129.34547 -104.27806 -80.835553 -202.9228 -235.32175 0 496800 -235.32233 -235.32233 23.392107 21.594045 21.341724 27.240551 -235.32233 0 496900 -235.32311 -235.32311 -1.0078219 1.4944467 -5.4251578 0.90724549 -235.32311 0 497000 -235.32316 -235.32316 0.20613726 -0.12551757 0.51608522 0.22784414 -235.32316 0 497100 -235.32316 -235.32316 -0.088160399 -0.088208504 -0.097667284 -0.078605408 -235.32316 0 497200 -235.32316 -235.32316 -0.0016666638 0.01266263 -0.0085009505 -0.0091616712 -235.32316 0 497300 -235.32316 -235.32316 -0.0015031505 0.010360335 0.0043696723 -0.019239459 -235.32316 0 497400 -235.32316 -235.32316 -0.0038316408 -0.0093026286 -0.0025255087 0.00033321497 -235.32316 0 497500 -235.32316 -235.32316 0.00018101423 0.0013059746 0.00013883454 -0.00090176647 -235.32316 0 497600 -235.32316 -235.32316 0.00057668085 0.0019188214 0.00035317186 -0.00054195068 -235.32316 0 497700 -235.32316 -235.32316 0.0004828878 0.00084195528 0.00042301844 0.00018368966 -235.32316 0 497800 -235.32316 -235.32316 0.0023525053 0.0026141568 0.0021324353 0.0023109237 -235.32316 0 497854 -235.32316 -235.32316 2.5772998e-05 -1.7378704e-06 3.6711733e-05 4.2345132e-05 -235.32316 0 Loop time of 0.836613 on 1 procs for 1068 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321754653 -235.323163311 -235.323163311 Force two-norm initial, final = 0.521223 1.95454e-07 Force max component initial, final = 0.435066 9.07982e-08 Final line search alpha, max atom move = 1 9.07982e-08 Iterations, force evaluations = 1068 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56018 | 0.56018 | 0.56018 | 0.0 | 66.96 Neigh | 0.050138 | 0.050138 | 0.050138 | 0.0 | 5.99 Comm | 0.034684 | 0.034684 | 0.034684 | 0.0 | 4.15 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.11 Other | | 0.1905 | | | 22.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 153 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 : 497854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497854 -235.32798 -235.32798 -116.03525 -87.54248 -63.327337 -197.23594 -235.32798 0 497900 -235.32849 -235.32849 -10.269224 -22.259106 -24.547428 15.998863 -235.32849 0 498000 -235.32892 -235.32892 13.412244 17.875688 18.705557 3.6554862 -235.32892 0 498100 -235.32916 -235.32916 -12.968888 -11.845289 -11.546346 -15.515028 -235.32916 0 498200 -235.32929 -235.32929 -4.1276336 -8.9792543 -10.255468 6.8518219 -235.32929 0 498300 -235.32974 -235.32974 -5.3310826 -1.6632744 0.051011623 -14.380985 -235.32974 0 498400 -235.32977 -235.32977 1.4446905 0.36230896 3.876436 0.095326525 -235.32977 0 498500 -235.32977 -235.32977 -1.4926786 -2.6422632 -2.54309 0.70731742 -235.32977 0 498600 -235.32977 -235.32977 0.12260419 -0.15234824 0.15826215 0.36189865 -235.32977 0 498692 -235.32977 -235.32977 0.002099304 0.0025923928 0.00053160044 0.0031739188 -235.32977 0 Loop time of 1.04536 on 1 procs for 838 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.32797967 -235.329773394 -235.329773394 Force two-norm initial, final = 0.484956 8.94908e-06 Force max component initial, final = 0.422728 6.80383e-06 Final line search alpha, max atom move = 1 6.80383e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5105 | 0.5105 | 0.5105 | 0.0 | 48.84 Neigh | 0.38967 | 0.38967 | 0.38967 | 0.0 | 37.28 Comm | 0.063137 | 0.063137 | 0.063137 | 0.0 | 6.04 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.08 Other | | 0.08101 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 784 Dangerous builds = 676 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498692 -235.33316 -235.33316 -74.350202 -53.303967 -47.616274 -122.13036 -235.33316 0 498700 -235.33322 -235.33322 22.706444 27.853099 29.295126 10.971108 -235.33322 0 498800 -235.33344 -235.33344 -10.999056 -9.9014049 -9.5543485 -13.541413 -235.33344 0 498900 -235.33354 -235.33354 -3.0667343 -6.8222199 -8.2543097 5.8763269 -235.33354 0 499000 -235.3336 -235.3336 4.7950992 6.0728254 6.5334949 1.7789774 -235.3336 0 499100 -235.33374 -235.33374 -1.6283783 -2.5170552 -2.8203151 0.45223555 -235.33374 0 499200 -235.33377 -235.33377 0.25163116 -0.25556707 0.66532074 0.34513982 -235.33377 0 499300 -235.33377 -235.33377 0.35133026 0.30142567 0.39424444 0.35832068 -235.33377 0 499400 -235.33377 -235.33377 0.043960529 0.089934002 0.0068938328 0.035053751 -235.33377 0 499500 -235.33377 -235.33377 -0.0006638801 -0.00173095 -0.0047285506 0.0044678603 -235.33377 0 499600 -235.33377 -235.33377 -0.0012058308 -0.0046079595 0.013022307 -0.012031839 -235.33377 0 499700 -235.33377 -235.33377 -0.0019084623 -0.0041286724 -0.0076314172 0.0060347026 -235.33377 0 499710 -235.33377 -235.33377 -0.0056709709 -0.0061482777 -0.0081449327 -0.0027197024 -235.33377 0 Loop time of 1.00276 on 1 procs for 1018 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333157747 -235.333774232 -235.333774232 Force two-norm initial, final = 0.304817 2.59349e-05 Force max component initial, final = 0.26166 1.74469e-05 Final line search alpha, max atom move = 1 1.74469e-05 Iterations, force evaluations = 1018 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54698 | 0.54698 | 0.54698 | 0.0 | 54.55 Neigh | 0.2622 | 0.2622 | 0.2622 | 0.0 | 26.15 Comm | 0.062459 | 0.062459 | 0.062459 | 0.0 | 6.23 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.09 Other | | 0.13 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 646 Dangerous builds = 570 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499710 -235.33457 -235.33457 8.2051821 16.429031 -0.82909471 9.0156099 -235.33457 0 499800 -235.33459 -235.33459 0.00031222509 -0.0044335515 -0.00065459797 0.0060248247 -235.33459 0 499900 -235.33459 -235.33459 0.0063013455 0.014874533 0.0014393942 0.0025901095 -235.33459 0 499931 -235.33459 -235.33459 -0.0050731734 -0.0046142318 -0.00356738 -0.0070379083 -235.33459 0 Loop time of 0.149447 on 1 procs for 221 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334565436 -235.334587688 -235.334587688 Force two-norm initial, final = 0.0414087 1.97055e-05 Force max component initial, final = 0.0351902 1.50748e-05 Final line search alpha, max atom move = 1 1.50748e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13475 | 0.13475 | 0.13475 | 0.0 | 90.16 Neigh | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.63 Comm | 0.0029831 | 0.0029831 | 0.0029831 | 0.0 | 2.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.12 Other | | 0.01056 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 499931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499931 -235.32927 -235.32927 93.655537 70.975684 51.163142 158.82778 -235.32927 0 500000 -235.33017 -235.33017 -6.2539221 -13.703508 0.77747987 -5.8357382 -235.33017 0 500100 -235.3302 -235.3302 0.99463139 1.0702467 0.15334472 1.7603027 -235.3302 0 500200 -235.3302 -235.3302 0.028419457 0.26021494 -0.092315318 -0.082641253 -235.3302 0 500300 -235.3302 -235.3302 0.03969376 0.016557138 0.036542297 0.065981845 -235.3302 0 500400 -235.3302 -235.3302 -0.0010651392 0.00076663232 0.0027662482 -0.0067282981 -235.3302 0 500500 -235.3302 -235.3302 -0.00024075595 0.00027445233 -0.00048104571 -0.00051567446 -235.3302 0 500530 -235.3302 -235.3302 -9.7713404e-05 -2.7788509e-05 -0.00067659842 0.00041124672 -235.3302 0 Loop time of 0.499436 on 1 procs for 599 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329268521 -235.330196115 -235.330196115 Force two-norm initial, final = 0.390705 1.72298e-06 Force max component initial, final = 0.340201 1.44961e-06 Final line search alpha, max atom move = 1 1.44961e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36442 | 0.36442 | 0.36442 | 0.0 | 72.97 Neigh | 0.043333 | 0.043333 | 0.043333 | 0.0 | 8.68 Comm | 0.011528 | 0.011528 | 0.011528 | 0.0 | 2.31 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.12 Other | | 0.07943 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 88 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 : 500530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500530 -235.32141 -235.32141 148.31329 116.54262 73.668217 254.72902 -235.32141 0 500600 -235.32378 -235.32378 3.3105268 3.2916783 3.0064315 3.6334707 -235.32378 0 500700 -235.32386 -235.32386 -1.4311836 -1.9919969 -2.1815034 -0.12005033 -235.32386 0 500800 -235.32388 -235.32388 0.29450089 0.025069107 0.10759874 0.75083482 -235.32388 0 500900 -235.32388 -235.32388 0.021264663 0.014637545 0.016864597 0.032291848 -235.32388 0 501000 -235.32388 -235.32388 -0.0054442762 -0.0050417231 -0.0041117926 -0.007179313 -235.32388 0 501100 -235.32388 -235.32388 -0.0007251495 -0.0010198738 -0.00092635974 -0.00022921492 -235.32388 0 501200 -235.32388 -235.32388 -2.7729819e-06 -4.9767003e-06 -8.6383142e-06 5.2960688e-06 -235.32388 0 501236 -235.32388 -235.32388 -9.932646e-06 -1.0176117e-05 -9.5903089e-06 -1.0031512e-05 -235.32388 0 Loop time of 0.591624 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321413109 -235.323882444 -235.323882444 Force two-norm initial, final = 0.625644 4.04721e-08 Force max component initial, final = 0.545765 2.18141e-08 Final line search alpha, max atom move = 1 2.18141e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40338 | 0.40338 | 0.40338 | 0.0 | 68.18 Neigh | 0.079302 | 0.079302 | 0.079302 | 0.0 | 13.40 Comm | 0.029768 | 0.029768 | 0.029768 | 0.0 | 5.03 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.11 Other | | 0.07836 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 162 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 : 501236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501236 -235.3134 -235.3134 144.62959 112.18122 83.712315 237.99523 -235.3134 0 501300 -235.3149 -235.3149 -1.7050574 -2.6238578 -2.2650438 -0.22627065 -235.3149 0 501400 -235.31497 -235.31497 -0.70944631 -0.81717471 -0.62354406 -0.68762017 -235.31497 0 501500 -235.31498 -235.31498 -0.63669654 -0.35254123 -0.78534707 -0.77220133 -235.31498 0 501600 -235.31498 -235.31498 -0.18351745 -0.19824756 -0.1084213 -0.24388349 -235.31498 0 501700 -235.31498 -235.31498 0.0040084329 -0.0074875977 0.0014609036 0.018051993 -235.31498 0 501800 -235.31498 -235.31498 0.0019708252 0.0019882747 0.0018524125 0.0020717884 -235.31498 0 501900 -235.31498 -235.31498 0.00047548803 0.0014878892 0.00018424867 -0.00024567381 -235.31498 0 501939 -235.31498 -235.31498 0.00010973791 0.00010986816 0.00011049444 0.00010885112 -235.31498 0 Loop time of 0.577743 on 1 procs for 703 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.313396572 -235.314977575 -235.314977575 Force two-norm initial, final = 0.595603 1.19233e-06 Force max component initial, final = 0.510116 2.36904e-07 Final line search alpha, max atom move = 0.5 1.18452e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43823 | 0.43823 | 0.43823 | 0.0 | 75.85 Neigh | 0.041377 | 0.041377 | 0.041377 | 0.0 | 7.16 Comm | 0.028644 | 0.028644 | 0.028644 | 0.0 | 4.96 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.12 Other | | 0.06869 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501939 -235.29859 -235.29859 125.69619 86.302836 86.155136 204.63059 -235.29859 0 502000 -235.29947 -235.29947 2.4597212 2.7414418 2.2744421 2.3632798 -235.29947 0 502100 -235.2995 -235.2995 -1.6154028 -2.5189689 -0.4591962 -1.8680433 -235.2995 0 502200 -235.2995 -235.2995 0.11896769 0.17211171 0.08461142 0.10017994 -235.2995 0 502300 -235.2995 -235.2995 0.0076182497 0.0070494004 0.01009565 0.0057096983 -235.2995 0 502400 -235.2995 -235.2995 -0.013342125 -0.0028702727 -0.028850114 -0.0083059875 -235.2995 0 502452 -235.2995 -235.2995 -1.027214e-05 0.00010094556 -8.3389234e-05 -4.8372743e-05 -235.2995 0 Loop time of 0.427374 on 1 procs for 513 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.298588049 -235.299504726 -235.299504726 Force two-norm initial, final = 0.513366 6.1325e-07 Force max component initial, final = 0.438744 2.16521e-07 Final line search alpha, max atom move = 0.5 1.08261e-07 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.282 | 0.282 | 0.282 | 0.0 | 65.99 Neigh | 0.062023 | 0.062023 | 0.062023 | 0.0 | 14.51 Comm | 0.0257 | 0.0257 | 0.0257 | 0.0 | 6.01 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.12 Other | | 0.05707 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 502452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502452 -235.28063 -235.28063 118.80933 53.547371 81.996912 220.8837 -235.28063 0 502500 -235.28245 -235.28245 5.4379505 4.4652817 4.5215126 7.3270574 -235.28245 0 502600 -235.28254 -235.28254 -0.012218428 -0.19150281 0.076332936 0.078514591 -235.28254 0 502700 -235.28254 -235.28254 0.004886004 0.19430798 0.0092520073 -0.18890198 -235.28254 0 502800 -235.28254 -235.28254 -0.033608153 -0.023104329 -0.040358419 -0.037361711 -235.28254 0 502900 -235.28254 -235.28254 -0.01374272 -0.0057682302 -0.019280098 -0.016179833 -235.28254 0 503000 -235.28254 -235.28254 -0.0019738236 -0.0029077991 -0.0029804604 -3.3211192e-05 -235.28254 0 503055 -235.28254 -235.28254 0.0030225644 0.0036823553 0.0023218319 0.003063506 -235.28254 0 Loop time of 0.530284 on 1 procs for 603 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.280625458 -235.28254329 -235.28254329 Force two-norm initial, final = 0.52631 1.14244e-05 Force max component initial, final = 0.473713 7.90197e-06 Final line search alpha, max atom move = 1 7.90197e-06 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39706 | 0.39706 | 0.39706 | 0.0 | 74.88 Neigh | 0.069093 | 0.069093 | 0.069093 | 0.0 | 13.03 Comm | 0.012704 | 0.012704 | 0.012704 | 0.0 | 2.40 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.11 Other | | 0.0507 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 144 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503055 -235.25396 -235.25396 121.55413 69.609671 85.401717 209.651 -235.25396 0 503100 -235.25471 -235.25471 -3.0929303 -8.0998311 -7.900109 6.7211494 -235.25471 0 503200 -235.25477 -235.25477 4.7096953 6.1890565 6.0734479 1.8665814 -235.25477 0 503300 -235.25487 -235.25487 -1.1746828 -1.5955892 -1.5705412 -0.35791811 -235.25487 0 503400 -235.25494 -235.25494 0.36603887 0.062945621 0.47478159 0.56038939 -235.25494 0 503500 -235.25494 -235.25494 0.05988774 0.10827275 0.028022316 0.043368153 -235.25494 0 503600 -235.25494 -235.25494 0.012036126 0.022845435 -0.020839594 0.034102536 -235.25494 0 503700 -235.25494 -235.25494 -0.0010719603 0.0055922668 -0.0044685308 -0.0043396169 -235.25494 0 503800 -235.25494 -235.25494 -0.0028199317 -0.0022280426 -0.0040962595 -0.0021354929 -235.25494 0 503820 -235.25494 -235.25494 -1.4843253e-05 -0.00016784361 0.00012195551 1.358346e-06 -235.25494 0 Loop time of 0.888821 on 1 procs for 765 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.253960539 -235.254942528 -235.254942528 Force two-norm initial, final = 0.510993 1.02887e-06 Force max component initial, final = 0.449735 3.60215e-07 Final line search alpha, max atom move = 1 3.60215e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49748 | 0.49748 | 0.49748 | 0.0 | 55.97 Neigh | 0.2292 | 0.2292 | 0.2292 | 0.0 | 25.79 Comm | 0.040701 | 0.040701 | 0.040701 | 0.0 | 4.58 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.09 Other | | 0.1205 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 536 Dangerous builds = 508 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503820 -235.22259 -235.22259 139.95489 80.729047 84.102932 255.03269 -235.22259 0 503900 -235.22418 -235.22418 -2.1101717 0.95349677 0.6238112 -7.9078232 -235.22418 0 504000 -235.22422 -235.22422 4.3209006 3.2068316 3.3012803 6.4545899 -235.22422 0 504100 -235.22436 -235.22436 -13.229002 -9.6242906 -12.903259 -17.159458 -235.22436 0 504200 -235.22439 -235.22439 -0.15778591 -0.26559545 -0.22565394 0.017891667 -235.22439 0 504300 -235.2244 -235.2244 0.027058852 -0.058796474 0.042573475 0.097399554 -235.2244 0 504400 -235.2244 -235.2244 0.03409458 0.013743921 0.037418867 0.051120953 -235.2244 0 504413 -235.2244 -235.2244 -0.016595904 -0.01073146 -0.016766682 -0.022289569 -235.2244 0 Loop time of 0.735515 on 1 procs for 593 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.22258695 -235.224397819 -235.224397819 Force two-norm initial, final = 0.606729 6.4476e-05 Force max component initial, final = 0.547217 4.78194e-05 Final line search alpha, max atom move = 1 4.78194e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40043 | 0.40043 | 0.40043 | 0.0 | 54.44 Neigh | 0.22606 | 0.22606 | 0.22606 | 0.0 | 30.73 Comm | 0.046347 | 0.046347 | 0.046347 | 0.0 | 6.30 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.08 Other | | 0.06201 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 502 Dangerous builds = 442 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504413 -235.19694 -235.19694 188.05767 141.80142 91.621436 330.75016 -235.19694 0 504500 -235.20103 -235.20103 -2.2941065 -0.94673952 -1.848922 -4.0866581 -235.20103 0 504600 -235.20111 -235.20111 1.8608931 1.9559998 2.3697976 1.2568818 -235.20111 0 504700 -235.20112 -235.20112 -0.021732827 -0.069275842 -0.17255862 0.17663598 -235.20112 0 504800 -235.20112 -235.20112 0.0059435088 0.05373952 0.020617669 -0.056526663 -235.20112 0 504900 -235.20112 -235.20112 0.051271807 0.060715932 0.057353742 0.035745746 -235.20112 0 505000 -235.20112 -235.20112 0.0012399947 -0.0019448958 0.010527769 -0.0048628896 -235.20112 0 505100 -235.20112 -235.20112 -0.004049846 -0.006294751 -0.0071218509 0.0012670641 -235.20112 0 505200 -235.20112 -235.20112 2.840056e-05 9.7598238e-05 -0.00012703418 0.00011463763 -235.20112 0 505207 -235.20112 -235.20112 -0.00042494259 -0.0021628617 -0.0003157174 0.0012037513 -235.20112 0 Loop time of 0.693175 on 1 procs for 794 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196939581 -235.201118028 -235.201118028 Force two-norm initial, final = 0.805507 5.37099e-06 Force max component initial, final = 0.709889 4.64383e-06 Final line search alpha, max atom move = 1 4.64383e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48428 | 0.48428 | 0.48428 | 0.0 | 69.86 Neigh | 0.066448 | 0.066448 | 0.066448 | 0.0 | 9.59 Comm | 0.029043 | 0.029043 | 0.029043 | 0.0 | 4.19 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.11 Other | | 0.1125 | | | 16.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 171 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 : 505207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505207 -235.19007 -235.19007 195.56997 174.23673 83.868637 328.60455 -235.19007 0 505300 -235.19378 -235.19378 -7.4981816 -6.5563266 -6.4782118 -9.4600062 -235.19378 0 505400 -235.19385 -235.19385 -2.1912153 -5.6911066 -5.6813629 4.7988235 -235.19385 0 505500 -235.1939 -235.1939 4.0330797 5.48134 5.4571994 1.1606998 -235.1939 0 505600 -235.19413 -235.19413 3.3150162 15.800793 2.565258 -8.4210022 -235.19413 0 505700 -235.19419 -235.19419 -0.36833359 -0.57714544 -0.33376635 -0.19408897 -235.19419 0 505800 -235.19419 -235.19419 -0.047615267 -0.11400116 0.23076543 -0.25961007 -235.19419 0 505900 -235.19419 -235.19419 -0.011760106 0.034941205 -0.0039025293 -0.066318994 -235.19419 0 506000 -235.19419 -235.19419 0.028377018 0.024192309 0.042093353 0.018845392 -235.19419 0 506100 -235.19419 -235.19419 0.00022689176 0.00077173536 0.00089904628 -0.00099010635 -235.19419 0 506190 -235.19419 -235.19419 5.000238e-06 -3.5602177e-05 2.399473e-05 2.6608161e-05 -235.19419 0 Loop time of 1.11487 on 1 procs for 983 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190072762 -235.194189205 -235.194189205 Force two-norm initial, final = 0.827376 1.08904e-07 Force max component initial, final = 0.705589 7.64612e-08 Final line search alpha, max atom move = 1 7.64612e-08 Iterations, force evaluations = 983 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60331 | 0.60331 | 0.60331 | 0.0 | 54.12 Neigh | 0.33215 | 0.33215 | 0.33215 | 0.0 | 29.79 Comm | 0.062778 | 0.062778 | 0.062778 | 0.0 | 5.63 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.09 Other | | 0.1155 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 761 Dangerous builds = 731 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506190 -235.19325 -235.19325 81.497738 66.092658 49.767445 128.63311 -235.19325 0 506200 -235.19351 -235.19351 7.8743557 10.508918 2.9043167 10.209832 -235.19351 0 506300 -235.19359 -235.19359 -1.2368173 -1.6085571 -1.0239223 -1.0779727 -235.19359 0 506400 -235.19359 -235.19359 -0.0048502827 0.037890869 -0.016337223 -0.036104495 -235.19359 0 506500 -235.19359 -235.19359 -0.010467071 -0.006339474 -0.0096911713 -0.015370567 -235.19359 0 506600 -235.19359 -235.19359 0.0028229174 -0.0010950279 -0.00071271014 0.01027649 -235.19359 0 506700 -235.19359 -235.19359 0.00040429194 0.0017559952 -0.00083816894 0.0002950496 -235.19359 0 506736 -235.19359 -235.19359 0.0017838493 -0.0026861302 0.0057261505 0.0023115276 -235.19359 0 Loop time of 0.434889 on 1 procs for 546 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193247431 -235.193592745 -235.193592745 Force two-norm initial, final = 0.330264 1.72632e-05 Force max component initial, final = 0.276309 1.2302e-05 Final line search alpha, max atom move = 1 1.2302e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34394 | 0.34394 | 0.34394 | 0.0 | 79.09 Neigh | 0.049654 | 0.049654 | 0.049654 | 0.0 | 11.42 Comm | 0.010221 | 0.010221 | 0.010221 | 0.0 | 2.35 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.11 Other | | 0.03048 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506736 -235.1929 -235.1929 51.327783 40.230718 32.353046 81.399585 -235.1929 0 506800 -235.19303 -235.19303 -0.081408573 -0.21036439 -0.24366959 0.20980825 -235.19303 0 506900 -235.19303 -235.19303 1.0180327 0.89064616 1.08448 1.0789718 -235.19303 0 507000 -235.19303 -235.19303 -0.031677329 -0.15809318 -0.085208175 0.14826937 -235.19303 0 507084 -235.19303 -235.19303 -0.0039135408 -0.016423405 -0.0033198697 0.0080026522 -235.19303 0 Loop time of 0.265336 on 1 procs for 348 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192897919 -235.19303416 -235.19303416 Force two-norm initial, final = 0.208194 4.00769e-05 Force max component initial, final = 0.174871 3.52857e-05 Final line search alpha, max atom move = 1 3.52857e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20481 | 0.20481 | 0.20481 | 0.0 | 77.19 Neigh | 0.010018 | 0.010018 | 0.010018 | 0.0 | 3.78 Comm | 0.00631 | 0.00631 | 0.00631 | 0.0 | 2.38 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.13 Other | | 0.04381 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 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 : 507084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507084 -235.19272 -235.19272 25.188692 19.739547 15.968737 39.857793 -235.19272 0 507100 -235.19275 -235.19275 -0.022911908 0.85851961 1.6841916 -2.6114469 -235.19275 0 507200 -235.19275 -235.19275 0.020973184 0.24520176 -0.1803401 -0.0019421042 -235.19275 0 507300 -235.19275 -235.19275 -0.10186742 -0.097518979 -0.072350744 -0.13573255 -235.19275 0 507400 -235.19275 -235.19275 0.00078853769 -0.012217494 0.0075335559 0.007049551 -235.19275 0 507500 -235.19275 -235.19275 -0.001835173 -0.0015713891 -0.0026787103 -0.0012554194 -235.19275 0 507600 -235.19275 -235.19275 0.00015037415 0.00016877942 0.00012405324 0.00015828978 -235.19275 0 507644 -235.19275 -235.19275 1.7165046e-05 1.5012732e-05 2.696617e-05 9.5162354e-06 -235.19275 0 Loop time of 0.428198 on 1 procs for 560 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192718539 -235.192750815 -235.192750815 Force two-norm initial, final = 0.102079 7.44487e-08 Force max component initial, final = 0.0856329 5.79384e-08 Final line search alpha, max atom move = 1 5.79384e-08 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35141 | 0.35141 | 0.35141 | 0.0 | 82.07 Neigh | 0.0042851 | 0.0042851 | 0.0042851 | 0.0 | 1.00 Comm | 0.040052 | 0.040052 | 0.040052 | 0.0 | 9.35 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.12 Other | | 0.03181 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8420 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8420 Ave neighs/atom = 72.5862 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507644 -235.19277 -235.19277 -1.7607523 -1.3810336 -1.1190059 -2.7822175 -235.19277 0 507700 -235.19277 -235.19277 0.091135997 0.14987228 0.0050344406 0.11850127 -235.19277 0 507800 -235.19277 -235.19277 0.0026317275 -0.0024176531 0.015613317 -0.0053004813 -235.19277 0 507900 -235.19277 -235.19277 0.0011357913 0.00048038341 0.00088223451 0.0020447561 -235.19277 0 508000 -235.19277 -235.19277 6.8799014e-06 -0.00024288803 -0.00051457652 0.00077810426 -235.19277 0 508042 -235.19277 -235.19277 -3.5996426e-06 -1.0042975e-05 1.4824432e-06 -2.2383962e-06 -235.19277 0 Loop time of 0.257629 on 1 procs for 398 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192771363 -235.19277152 -235.19277152 Force two-norm initial, final = 0.0071313 8.94374e-08 Force max component initial, final = 0.0059777 2.15776e-08 Final line search alpha, max atom move = 0.5 1.07888e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19203 | 0.19203 | 0.19203 | 0.0 | 74.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055842 | 0.0055842 | 0.0055842 | 0.0 | 2.17 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.03 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.13 Other | | 0.0596 | | | 23.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 508042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508042 -235.19305 -235.19305 -28.571112 -22.547612 -18.19714 -44.968582 -235.19305 0 508100 -235.19309 -235.19309 -0.77025975 0.78120087 -1.219242 -1.8727381 -235.19309 0 508200 -235.19309 -235.19309 -0.014533714 0.038078862 0.082028749 -0.16370875 -235.19309 0 508300 -235.19309 -235.19309 0.0014446994 0.0067335892 -0.0042828479 0.0018833568 -235.19309 0 508400 -235.19309 -235.19309 0.0045724271 -0.011874772 0.0026444096 0.022947644 -235.19309 0 508413 -235.19309 -235.19309 0.015773611 0.020636116 0.011201319 0.015483397 -235.19309 0 Loop time of 0.30916 on 1 procs for 371 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19305085 -235.193092137 -235.193092137 Force two-norm initial, final = 0.115538 6.15389e-05 Force max component initial, final = 0.0966164 4.4335e-05 Final line search alpha, max atom move = 1 4.4335e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19712 | 0.19712 | 0.19712 | 0.0 | 63.76 Neigh | 0.026032 | 0.026032 | 0.026032 | 0.0 | 8.42 Comm | 0.035809 | 0.035809 | 0.035809 | 0.0 | 11.58 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.12 Other | | 0.04976 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 46 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 : 508413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508413 -235.19353 -235.19353 -53.863937 -42.703692 -34.198643 -84.689475 -235.19353 0 508500 -235.19368 -235.19368 2.9000138 3.2235162 1.9791671 3.4973581 -235.19368 0 508600 -235.19368 -235.19368 0.39036513 0.77969432 0.039722919 0.35167816 -235.19368 0 508700 -235.19368 -235.19368 0.16926681 0.17138389 0.037901885 0.29851464 -235.19368 0 508800 -235.19368 -235.19368 -0.0033388973 -0.046202497 0.021146931 0.015038874 -235.19368 0 508900 -235.19368 -235.19368 0.0035097761 -0.0088348618 -0.0094796932 0.028843883 -235.19368 0 509000 -235.19368 -235.19368 0.0031301187 0.017312109 -0.013313434 0.0053916814 -235.19368 0 509100 -235.19368 -235.19368 0.010473082 0.004987707 0.015256697 0.011174841 -235.19368 0 509200 -235.19368 -235.19368 7.7463493e-05 6.75813e-05 8.2213379e-05 8.25958e-05 -235.19368 0 509222 -235.19368 -235.19368 -1.8069218e-06 -9.9189953e-07 -4.0256672e-06 -4.0319872e-07 -235.19368 0 Loop time of 0.669842 on 1 procs for 809 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193531338 -235.193679085 -235.193679085 Force two-norm initial, final = 0.217716 3.38701e-08 Force max component initial, final = 0.181951 8.64804e-09 Final line search alpha, max atom move = 0.5 4.32402e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5012 | 0.5012 | 0.5012 | 0.0 | 74.82 Neigh | 0.030141 | 0.030141 | 0.030141 | 0.0 | 4.50 Comm | 0.015567 | 0.015567 | 0.015567 | 0.0 | 2.32 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.12 Other | | 0.122 | | | 18.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 72 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 : 509222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509222 -235.19396 -235.19396 -84.027587 -69.507524 -51.645409 -130.92983 -235.19396 0 509300 -235.19436 -235.19436 -6.4518249 -3.4196688 -9.8394148 -6.0963911 -235.19436 0 509400 -235.19437 -235.19437 -0.0087616166 0.045582628 -0.032808123 -0.039059355 -235.19437 0 509500 -235.19437 -235.19437 -0.0029966481 -0.039314421 -0.0090845049 0.039408982 -235.19437 0 509536 -235.19437 -235.19437 -0.0083262345 0.0034365733 -0.013687721 -0.014727556 -235.19437 0 Loop time of 0.243061 on 1 procs for 314 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193962497 -235.194370417 -235.194370417 Force two-norm initial, final = 0.338879 4.88074e-05 Force max component initial, final = 0.281273 3.1641e-05 Final line search alpha, max atom move = 1 3.1641e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16699 | 0.16699 | 0.16699 | 0.0 | 68.70 Neigh | 0.033086 | 0.033086 | 0.033086 | 0.0 | 13.61 Comm | 0.0060799 | 0.0060799 | 0.0060799 | 0.0 | 2.50 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.11 Other | | 0.0366 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 72 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 : 509536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509536 -235.19939 -235.19939 -180.48251 -164.48971 -81.500896 -295.45692 -235.19939 0 509600 -235.2012 -235.2012 -16.704433 -39.77899 -34.679587 24.345279 -235.2012 0 509700 -235.20218 -235.20218 17.730056 24.724857 23.108618 5.3566919 -235.20218 0 509800 -235.20258 -235.20258 -15.180465 -13.312816 -13.543894 -18.684685 -235.20258 0 509900 -235.20306 -235.20306 -20.300314 -19.728111 -19.726248 -21.446582 -235.20306 0 510000 -235.20328 -235.20328 -2.3184258 -3.0445541 -0.9160915 -2.9946316 -235.20328 0 510100 -235.2033 -235.2033 0.077895283 0.12483704 0.046361852 0.062486958 -235.2033 0 510200 -235.2033 -235.2033 -0.0013309595 0.015192143 0.0078446434 -0.027029665 -235.2033 0 510300 -235.2033 -235.2033 -0.00056802876 0.0025051306 -7.6919852e-05 -0.004132297 -235.2033 0 510400 -235.2033 -235.2033 -3.7348595e-05 -4.7091574e-05 -5.2706108e-05 -1.2248103e-05 -235.2033 0 510500 -235.2033 -235.2033 -5.2933032e-07 -5.7722161e-07 -4.4203955e-07 -5.687298e-07 -235.2033 0 510600 -235.2033 -235.2033 4.9357273e-08 2.8681309e-08 3.2537815e-08 8.6852694e-08 -235.2033 0 510641 -235.2033 -235.2033 -5.6279941e-10 3.7234609e-09 -2.1112981e-09 -3.3005611e-09 -235.2033 0 Loop time of 1.21938 on 1 procs for 1105 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199389978 -235.20329884 -235.20329884 Force two-norm initial, final = 0.75388 1.40867e-11 Force max component initial, final = 0.634634 7.99617e-12 Final line search alpha, max atom move = 1 7.99617e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67183 | 0.67183 | 0.67183 | 0.0 | 55.10 Neigh | 0.33228 | 0.33228 | 0.33228 | 0.0 | 27.25 Comm | 0.050595 | 0.050595 | 0.050595 | 0.0 | 4.15 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.09 Other | | 0.1634 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 728 Dangerous builds = 634 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510641 -235.22416 -235.22416 -192.53732 -155.10823 -93.705173 -328.79855 -235.22416 0 510700 -235.22751 -235.22751 -5.3686567 -14.487541 -12.966973 11.348544 -235.22751 0 510800 -235.22769 -235.22769 8.9103397 11.575297 11.006507 4.1492147 -235.22769 0 510900 -235.2278 -235.2278 -8.310572 -7.694199 -7.6867875 -9.5507296 -235.2278 0 511000 -235.22787 -235.22787 -3.8112723 -7.9715465 -7.3071113 3.844841 -235.22787 0 511100 -235.22793 -235.22793 4.7965995 6.1577949 5.8808859 2.3511178 -235.22793 0 511200 -235.22796 -235.22796 -5.9278823 -5.0025607 -5.0639349 -7.7171512 -235.22796 0 511300 -235.22815 -235.22815 -4.3069495 -2.9447167 -3.5352487 -6.4408832 -235.22815 0 511400 -235.22823 -235.22823 3.4363046 4.1087312 0.85345509 5.3467275 -235.22823 0 511500 -235.22824 -235.22824 -0.053597108 -0.054550907 -0.055455003 -0.050785416 -235.22824 0 511600 -235.22824 -235.22824 -0.0078559403 -0.01064545 -0.010613182 -0.0023091886 -235.22824 0 511700 -235.22824 -235.22824 -0.00035154441 -0.00030544096 0.00010403599 -0.00085322827 -235.22824 0 511800 -235.22824 -235.22824 -8.2692138e-05 9.8340596e-05 -0.00064723394 0.00030081693 -235.22824 0 511900 -235.22824 -235.22824 5.1018818e-05 0.00012640008 2.1751596e-05 4.904781e-06 -235.22824 0 512000 -235.22824 -235.22824 -3.1015179e-06 -2.9540604e-06 -3.1383415e-06 -3.2121518e-06 -235.22824 0 512100 -235.22824 -235.22824 5.787645e-07 -3.9090904e-08 7.2008808e-07 1.0552963e-06 -235.22824 0 512180 -235.22824 -235.22824 1.8834377e-08 2.070785e-08 1.9245856e-08 1.6549426e-08 -235.22824 0 Loop time of 1.75416 on 1 procs for 1539 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.224162562 -235.228239993 -235.228239993 Force two-norm initial, final = 0.813687 7.05953e-11 Force max component initial, final = 0.705962 4.44448e-11 Final line search alpha, max atom move = 1 4.44448e-11 Iterations, force evaluations = 1539 3075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8666 | 0.8666 | 0.8666 | 0.0 | 49.40 Neigh | 0.53465 | 0.53465 | 0.53465 | 0.0 | 30.48 Comm | 0.12022 | 0.12022 | 0.12022 | 0.0 | 6.85 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0014577 | 0.0014577 | 0.0014577 | 0.0 | 0.08 Other | | 0.231 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1183 Dangerous builds = 1055 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512180 -235.25724 -235.25724 -141.7948 -89.312526 -87.183761 -248.8881 -235.25724 0 512200 -235.25871 -235.25871 13.260607 11.0025 11.732112 17.047207 -235.25871 0 512300 -235.25889 -235.25889 -9.894038 -11.040076 -5.8459511 -12.796087 -235.25889 0 512400 -235.2589 -235.2589 -0.21433962 -0.077987158 -0.37887216 -0.18615956 -235.2589 0 512500 -235.2589 -235.2589 -0.12046384 -0.021459671 -0.8461689 0.50623705 -235.2589 0 512600 -235.2589 -235.2589 -0.028041442 -0.1341416 0.022713022 0.027304255 -235.2589 0 512700 -235.2589 -235.2589 -0.0049246029 -0.0032756427 -0.026600661 0.015102495 -235.2589 0 512800 -235.2589 -235.2589 -0.00013826035 -0.00038253441 -0.00027435552 0.00024210889 -235.2589 0 512815 -235.2589 -235.2589 0.0017956588 0.0032303059 0.00021315858 0.001943512 -235.2589 0 Loop time of 0.570713 on 1 procs for 635 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.257238114 -235.258895708 -235.258895708 Force two-norm initial, final = 0.601986 8.13271e-06 Force max component initial, final = 0.534164 6.92954e-06 Final line search alpha, max atom move = 1 6.92954e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.401 | 0.401 | 0.401 | 0.0 | 70.26 Neigh | 0.069584 | 0.069584 | 0.069584 | 0.0 | 12.19 Comm | 0.029049 | 0.029049 | 0.029049 | 0.0 | 5.09 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.11 Other | | 0.07029 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 162 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512815 -235.28471 -235.28471 -126.84697 -80.968977 -93.49848 -206.07345 -235.28471 0 512900 -235.28542 -235.28542 -7.0621155 -6.6432838 -6.5093907 -8.033672 -235.28542 0 513000 -235.28547 -235.28547 -1.9029132 -4.6642273 -4.8548299 3.8103177 -235.28547 0 513100 -235.2855 -235.2855 6.3474703 8.3291609 8.3822253 2.3310248 -235.2855 0 513200 -235.28561 -235.28561 -2.6484219 -2.0644763 2.4415917 -8.3223811 -235.28561 0 513300 -235.28563 -235.28563 0.081891123 0.29732393 -0.18055737 0.12890681 -235.28563 0 513400 -235.28563 -235.28563 -0.12221075 -0.17236943 -0.088949214 -0.10531361 -235.28563 0 513500 -235.28563 -235.28563 -0.0034219931 -0.0040533597 -0.0034500195 -0.0027626 -235.28563 0 513517 -235.28563 -235.28563 0.0085314505 0.0036418514 0.0099109228 0.012041577 -235.28563 0 Loop time of 0.833064 on 1 procs for 702 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.284712348 -235.285625694 -235.285625694 Force two-norm initial, final = 0.518069 3.62255e-05 Force max component initial, final = 0.442153 2.58386e-05 Final line search alpha, max atom move = 1 2.58386e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39266 | 0.39266 | 0.39266 | 0.0 | 47.13 Neigh | 0.31218 | 0.31218 | 0.31218 | 0.0 | 37.47 Comm | 0.068753 | 0.068753 | 0.068753 | 0.0 | 8.25 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.08 Other | | 0.05864 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 640 Dangerous builds = 586 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513517 -235.30369 -235.30369 -127.47936 -89.780173 -98.666598 -193.99132 -235.30369 0 513600 -235.30443 -235.30443 -0.041354694 0.17928881 0.21870093 -0.52205382 -235.30443 0 513700 -235.30447 -235.30447 -0.14791802 0.20681323 -0.42966946 -0.22089784 -235.30447 0 513800 -235.30447 -235.30447 0.085127279 0.16981415 -0.025346302 0.11091399 -235.30447 0 513900 -235.30447 -235.30447 -0.81381935 -0.66901311 -0.90243306 -0.87001188 -235.30447 0 513984 -235.30447 -235.30447 5.0250483e-05 0.00059165764 -0.00033899048 -0.00010191571 -235.30447 0 Loop time of 0.428363 on 1 procs for 467 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.303691402 -235.304466133 -235.304466133 Force two-norm initial, final = 0.506708 2.85951e-06 Force max component initial, final = 0.416129 1.26864e-06 Final line search alpha, max atom move = 1 1.26864e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24992 | 0.24992 | 0.24992 | 0.0 | 58.34 Neigh | 0.074049 | 0.074049 | 0.074049 | 0.0 | 17.29 Comm | 0.045249 | 0.045249 | 0.045249 | 0.0 | 10.56 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.11 Other | | 0.05861 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 152 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513984 -235.31508 -235.31508 -134.49038 -100.36211 -99.381383 -203.72764 -235.31508 0 514000 -235.31582 -235.31582 -1.2417619 -3.6585631 -4.0429737 3.976251 -235.31582 0 514100 -235.3161 -235.3161 -0.69488722 -1.1601956 -1.1544235 0.22995744 -235.3161 0 514200 -235.31613 -235.31613 -0.13663866 0.32144903 -0.9400653 0.2087003 -235.31613 0 514300 -235.31614 -235.31614 0.078804772 0.070560478 0.086498339 0.079355498 -235.31614 0 514400 -235.31614 -235.31614 -0.0052324296 -0.025905294 -0.0039602939 0.014168299 -235.31614 0 514500 -235.31614 -235.31614 0.0088420031 0.0093079048 0.0075716901 0.0096464143 -235.31614 0 514534 -235.31614 -235.31614 -0.001290864 -0.0029740144 -0.0021992331 0.0013006556 -235.31614 0 Loop time of 0.510004 on 1 procs for 550 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315075643 -235.316135658 -235.316135658 Force two-norm initial, final = 0.533627 1.12005e-05 Force max component initial, final = 0.436906 6.37526e-06 Final line search alpha, max atom move = 1 6.37526e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36508 | 0.36508 | 0.36508 | 0.0 | 71.58 Neigh | 0.053557 | 0.053557 | 0.053557 | 0.0 | 10.50 Comm | 0.012775 | 0.012775 | 0.012775 | 0.0 | 2.50 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.11 Other | | 0.0779 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 172 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514534 -235.32226 -235.32226 -136.07394 -96.26892 -93.235027 -218.71787 -235.32226 0 514600 -235.32346 -235.32346 12.166991 7.8331905 7.0968958 21.570886 -235.32346 0 514700 -235.32361 -235.32361 -10.883012 -13.321327 -13.703165 -5.6245419 -235.32361 0 514800 -235.3237 -235.3237 -3.4105354 -0.12829894 0.44659167 -10.549899 -235.3237 0 514900 -235.32376 -235.32376 6.9641537 4.642721 4.1802424 12.069498 -235.32376 0 515000 -235.32381 -235.32381 -6.3156257 -7.7548731 -8.005491 -3.1865131 -235.32381 0 515100 -235.32384 -235.32384 -2.0531616 -0.12749257 0.24173726 -6.2737295 -235.32384 0 515200 -235.32386 -235.32386 4.6982801 2.9543069 2.589056 8.5514774 -235.32386 0 515300 -235.32405 -235.32405 1.0247792 0.27060579 4.0433283 -1.2395966 -235.32405 0 515400 -235.32409 -235.32409 -1.1129656 -0.32697644 -1.3750022 -1.6369181 -235.32409 0 515500 -235.32409 -235.32409 0.053429576 0.074058898 -0.063005702 0.14923553 -235.32409 0 515600 -235.32409 -235.32409 -0.016268 -0.037918842 0.037090399 -0.047975556 -235.32409 0 515700 -235.32409 -235.32409 -0.010303514 -0.039935292 -0.012657862 0.02168261 -235.32409 0 515800 -235.32409 -235.32409 -0.02853006 -0.0044842723 -0.0053121982 -0.075793711 -235.32409 0 515900 -235.32409 -235.32409 -0.0082889159 0.00077413544 -0.0057229463 -0.019917937 -235.32409 0 516000 -235.32409 -235.32409 0.00047058423 -6.9452546e-05 -0.0031506247 0.0046318299 -235.32409 0 516083 -235.32409 -235.32409 -1.2200113e-05 -2.6721785e-05 -0.00014491064 0.00013503209 -235.32409 0 Loop time of 1.82506 on 1 procs for 1549 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322264676 -235.324089634 -235.324089634 Force two-norm initial, final = 0.553046 4.60088e-07 Force max component initial, final = 0.468916 3.10565e-07 Final line search alpha, max atom move = 1 3.10565e-07 Iterations, force evaluations = 1549 3097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87957 | 0.87957 | 0.87957 | 0.0 | 48.19 Neigh | 0.54417 | 0.54417 | 0.54417 | 0.0 | 29.82 Comm | 0.10944 | 0.10944 | 0.10944 | 0.0 | 6.00 Output | 0.016152 | 0.016152 | 0.016152 | 0.0 | 0.88 Modify | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.08 Other | | 0.2742 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 1248 Dangerous builds = 1111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516083 -235.32912 -235.32912 -115.11175 -69.612148 -74.749875 -200.97322 -235.32912 0 516100 -235.33043 -235.33043 97.936581 85.774078 85.293472 122.74219 -235.33043 0 516200 -235.33102 -235.33102 1.1177307 0.79348476 0.47895752 2.0807498 -235.33102 0 516300 -235.33108 -235.33108 -0.18009194 -0.68513318 -0.20455126 0.34940863 -235.33108 0 516400 -235.33108 -235.33108 -0.21113651 -0.27878077 -0.12902811 -0.22560064 -235.33108 0 516500 -235.33108 -235.33108 0.015375394 0.022517987 -0.032968019 0.056576215 -235.33108 0 516600 -235.33108 -235.33108 -0.086315154 -0.099381902 -0.057499948 -0.10206361 -235.33108 0 516700 -235.33108 -235.33108 0.071838103 0.060850853 0.081044669 0.073618788 -235.33108 0 516800 -235.33108 -235.33108 0.0001886501 -0.0060073486 0.001300686 0.0052726129 -235.33108 0 516900 -235.33108 -235.33108 -7.3081774e-06 -1.4249408e-06 0.0001457721 -0.00016627169 -235.33108 0 516944 -235.33108 -235.33108 -2.5712713e-05 -3.3821887e-05 -2.1683417e-05 -2.1632834e-05 -235.33108 0 Loop time of 0.749853 on 1 procs for 861 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329120704 -235.331084338 -235.331084338 Force two-norm initial, final = 0.486993 9.88725e-08 Force max component initial, final = 0.430715 7.24429e-08 Final line search alpha, max atom move = 1 7.24429e-08 Iterations, force evaluations = 861 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46135 | 0.46135 | 0.46135 | 0.0 | 61.53 Neigh | 0.12011 | 0.12011 | 0.12011 | 0.0 | 16.02 Comm | 0.055547 | 0.055547 | 0.055547 | 0.0 | 7.41 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.11 Other | | 0.1118 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 191 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 : 516944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516944 -235.33594 -235.33594 -82.464263 -47.721523 -65.045627 -134.62564 -235.33594 0 517000 -235.33645 -235.33645 17.598245 22.41943 24.410313 5.9649926 -235.33645 0 517100 -235.33682 -235.33682 -13.45209 -12.421973 -11.998482 -15.935815 -235.33682 0 517200 -235.33697 -235.33697 -4.3559575 -8.7966016 -11.192989 6.9217182 -235.33697 0 517300 -235.33715 -235.33715 -1.3667909 -6.9480187 -10.172184 13.01983 -235.33715 0 517400 -235.33728 -235.33728 -0.36564081 -1.1386031 0.9478848 -0.90620419 -235.33728 0 517500 -235.33728 -235.33728 0.035151103 0.12769311 -0.030619426 0.0083796236 -235.33728 0 517600 -235.33728 -235.33728 0.033261279 0.084064253 -0.022602349 0.038321932 -235.33728 0 517700 -235.33728 -235.33728 -0.10377089 -0.086470238 -0.083748136 -0.1410943 -235.33728 0 517800 -235.33728 -235.33728 -0.017284936 0.029833253 -0.033578372 -0.04810969 -235.33728 0 517900 -235.33728 -235.33728 -0.058817482 -0.037922892 -0.075247247 -0.063282308 -235.33728 0 518000 -235.33728 -235.33728 0.054375249 -0.072528574 0.030402917 0.2052514 -235.33728 0 518100 -235.33728 -235.33728 -3.4471102e-05 -0.00036513674 -6.1166568e-05 0.00032289 -235.33728 0 518200 -235.33728 -235.33728 2.0549339e-05 -8.4717881e-05 -5.6953938e-05 0.00020331984 -235.33728 0 518300 -235.33728 -235.33728 7.0658364e-06 -1.5660162e-06 1.0746722e-05 1.2016804e-05 -235.33728 0 518400 -235.33728 -235.33728 -3.9892072e-07 5.7339567e-07 -1.4022333e-06 -3.679245e-07 -235.33728 0 518487 -235.33728 -235.33728 2.5563922e-07 2.1176737e-07 3.6144295e-07 1.9370735e-07 -235.33728 0 Loop time of 1.45465 on 1 procs for 1543 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335942073 -235.337282549 -235.337282549 Force two-norm initial, final = 0.340836 9.89445e-10 Force max component initial, final = 0.288417 7.74273e-10 Final line search alpha, max atom move = 1 7.74273e-10 Iterations, force evaluations = 1543 3085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84552 | 0.84552 | 0.84552 | 0.0 | 58.13 Neigh | 0.30589 | 0.30589 | 0.30589 | 0.0 | 21.03 Comm | 0.10966 | 0.10966 | 0.10966 | 0.0 | 7.54 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.10 Other | | 0.1918 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 670 Dangerous builds = 584 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518487 -235.33874 -235.33874 30.639957 32.813302 13.894947 45.211623 -235.33874 0 518500 -235.33877 -235.33877 -6.7946487 -19.232578 -3.0660063 1.9146385 -235.33877 0 518600 -235.33879 -235.33879 0.32295546 0.14478993 0.0020223796 0.82205406 -235.33879 0 518700 -235.33879 -235.33879 0.12480876 0.25297551 0.082529287 0.038921471 -235.33879 0 518800 -235.33879 -235.33879 0.31152835 0.30279001 0.42757586 0.20421919 -235.33879 0 518900 -235.33879 -235.33879 0.011259225 0.011643509 0.010763571 0.011370595 -235.33879 0 519000 -235.33879 -235.33879 -0.00072775692 0.0019921857 0.0025766468 -0.0067521033 -235.33879 0 519100 -235.33879 -235.33879 -5.4311033e-06 -0.00058912782 -0.001022104 0.0015949385 -235.33879 0 519200 -235.33879 -235.33879 -8.556426e-06 0.00013660374 0.0002547147 -0.00041698771 -235.33879 0 519208 -235.33879 -235.33879 1.062187e-07 9.8690093e-09 -1.2772115e-06 1.5859986e-06 -235.33879 0 Loop time of 0.524018 on 1 procs for 721 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.338741972 -235.338787638 -235.338787638 Force two-norm initial, final = 0.123806 8.13828e-08 Force max component initial, final = 0.0968303 1.74728e-08 Final line search alpha, max atom move = 0.5 8.73639e-09 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40455 | 0.40455 | 0.40455 | 0.0 | 77.20 Neigh | 0.022288 | 0.022288 | 0.022288 | 0.0 | 4.25 Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 2.32 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.12 Other | | 0.08424 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 519208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519208 -235.33219 -235.33219 126.7666 93.825224 70.919153 215.55543 -235.33219 0 519300 -235.33365 -235.33365 -4.8353647 -0.61698041 1.7684576 -15.657571 -235.33365 0 519400 -235.33373 -235.33373 5.4211667 3.7428912 2.7675365 9.7530725 -235.33373 0 519500 -235.33378 -235.33378 -4.7963853 -6.0937984 -6.7449426 -1.5504149 -235.33378 0 519600 -235.33398 -235.33398 -0.58646478 -0.63795559 -0.75119735 -0.37024139 -235.33398 0 519700 -235.33403 -235.33403 0.21139004 0.2732806 0.18329293 0.1775966 -235.33403 0 519800 -235.33403 -235.33403 -0.0016157795 0.030814496 0.087529436 -0.12319127 -235.33403 0 519900 -235.33403 -235.33403 -0.015415954 -0.017621029 -0.040619743 0.011992911 -235.33403 0 520000 -235.33403 -235.33403 -0.0018520472 -0.0019956871 -0.0014167069 -0.0021437475 -235.33403 0 520018 -235.33403 -235.33403 -8.2947546e-05 -0.00043343869 -9.1518173e-05 0.00027611422 -235.33403 0 Loop time of 0.9199 on 1 procs for 810 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.332186449 -235.334033336 -235.334033336 Force two-norm initial, final = 0.530385 1.64076e-06 Force max component initial, final = 0.461683 9.28831e-07 Final line search alpha, max atom move = 1 9.28831e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45878 | 0.45878 | 0.45878 | 0.0 | 49.87 Neigh | 0.33754 | 0.33754 | 0.33754 | 0.0 | 36.69 Comm | 0.05112 | 0.05112 | 0.05112 | 0.0 | 5.56 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.08 Other | | 0.07155 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 654 Dangerous builds = 573 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520018 -235.32512 -235.32512 162.92239 123.6076 88.592291 276.56728 -235.32512 0 520100 -235.32728 -235.32728 13.223037 9.2773528 7.1701522 23.221605 -235.32728 0 520200 -235.32741 -235.32741 -9.0749162 -11.463627 -12.548994 -3.212128 -235.32741 0 520300 -235.3275 -235.3275 -3.8704811 -1.3606255 -0.082329541 -10.168488 -235.3275 0 520400 -235.32773 -235.32773 1.9164223 1.1055625 2.6232321 2.0204723 -235.32773 0 520500 -235.32782 -235.32782 -0.51938572 -0.74645845 -0.37225879 -0.4394399 -235.32782 0 520600 -235.32782 -235.32782 0.4282815 0.38406243 0.50020519 0.40057688 -235.32782 0 520700 -235.32782 -235.32782 0.039073355 0.034991074 0.015142286 0.067086706 -235.32782 0 520800 -235.32782 -235.32782 -0.010423362 0.017922806 -0.023980842 -0.025212049 -235.32782 0 520867 -235.32782 -235.32782 0.014058115 0.013020152 0.013871161 0.015283033 -235.32782 0 Loop time of 0.990651 on 1 procs for 849 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.32511829 -235.327823839 -235.327823839 Force two-norm initial, final = 0.682246 5.65026e-05 Force max component initial, final = 0.592571 3.27416e-05 Final line search alpha, max atom move = 1 3.27416e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44077 | 0.44077 | 0.44077 | 0.0 | 44.49 Neigh | 0.38716 | 0.38716 | 0.38716 | 0.0 | 39.08 Comm | 0.056336 | 0.056336 | 0.056336 | 0.0 | 5.69 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.03 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.08 Other | | 0.1053 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 705 Dangerous builds = 652 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520867 -235.31623 -235.31623 144.10698 103.9687 90.441884 237.91036 -235.31623 0 520900 -235.31738 -235.31738 17.59972 12.947669 10.945265 28.906228 -235.31738 0 521000 -235.31748 -235.31748 -5.3834843 -7.1592427 -7.7778566 -1.2133535 -235.31748 0 521100 -235.3177 -235.3177 -0.28986362 0.080788269 -0.61981082 -0.33056831 -235.3177 0 521200 -235.31771 -235.31771 -0.070365604 0.004236766 -0.15380145 -0.061532132 -235.31771 0 521300 -235.31771 -235.31771 -0.011602127 -0.0049844717 0.016399603 -0.046221512 -235.31771 0 521400 -235.31771 -235.31771 -8.4702768e-06 -1.166942e-05 7.7628726e-05 -9.1370137e-05 -235.31771 0 521500 -235.31771 -235.31771 4.6632978e-06 5.4083844e-05 -1.8063078e-05 -2.2030872e-05 -235.31771 0 521600 -235.31771 -235.31771 3.0280731e-06 3.0681278e-06 3.0981458e-06 2.9179456e-06 -235.31771 0 521700 -235.31771 -235.31771 6.3076463e-07 5.4883754e-07 7.7794525e-07 5.6551111e-07 -235.31771 0 521762 -235.31771 -235.31771 1.0965746e-07 2.8642787e-07 -3.6565905e-07 4.0820356e-07 -235.31771 0 Loop time of 0.780652 on 1 procs for 895 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.316227943 -235.317706797 -235.317706797 Force two-norm initial, final = 0.593373 1.33511e-09 Force max component initial, final = 0.509951 8.74918e-10 Final line search alpha, max atom move = 1 8.74918e-10 Iterations, force evaluations = 895 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50302 | 0.50302 | 0.50302 | 0.0 | 64.44 Neigh | 0.12678 | 0.12678 | 0.12678 | 0.0 | 16.24 Comm | 0.044255 | 0.044255 | 0.044255 | 0.0 | 5.67 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.11 Other | | 0.1056 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 324 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521762 -235.29896 -235.29896 120.11193 70.599489 87.694729 202.04157 -235.29896 0 521800 -235.29976 -235.29976 -2.3945539 -3.9857671 -4.7010937 1.5031992 -235.29976 0 521900 -235.29985 -235.29985 1.0311656 1.1523961 0.94854318 0.99255745 -235.29985 0 522000 -235.29986 -235.29986 -0.29839101 1.1558042 0.70909409 -2.7600714 -235.29986 0 522100 -235.29986 -235.29986 -0.0058973686 -0.040158762 -0.043176277 0.065642934 -235.29986 0 522200 -235.29986 -235.29986 0.00021653584 0.0016450519 0.0004276564 -0.0014231008 -235.29986 0 522241 -235.29986 -235.29986 0.00039528119 0.00042432568 0.0003032542 0.00045826371 -235.29986 0 Loop time of 0.422284 on 1 procs for 479 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.298964594 -235.299862166 -235.299862166 Force two-norm initial, final = 0.498918 1.6886e-06 Force max component initial, final = 0.433201 9.82514e-07 Final line search alpha, max atom move = 1 9.82514e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26649 | 0.26649 | 0.26649 | 0.0 | 63.11 Neigh | 0.073175 | 0.073175 | 0.073175 | 0.0 | 17.33 Comm | 0.056154 | 0.056154 | 0.056154 | 0.0 | 13.30 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.11 Other | | 0.02591 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 150 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 : 522241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522241 -235.27258 -235.27258 104.71425 43.240764 77.165031 193.73696 -235.27258 0 522300 -235.27335 -235.27335 -5.3190947 -11.55286 -11.722069 7.3176452 -235.27335 0 522400 -235.27344 -235.27344 -0.47510896 0.47285059 -2.3492079 0.45103042 -235.27344 0 522500 -235.27346 -235.27346 -0.6303614 -0.48950691 -0.8721396 -0.52943771 -235.27346 0 522600 -235.27346 -235.27346 -0.011936358 -0.006969249 -0.012664285 -0.016175539 -235.27346 0 522700 -235.27346 -235.27346 0.015964372 0.010706072 0.023576721 0.013610325 -235.27346 0 522800 -235.27346 -235.27346 0.0051798177 0.013233673 0.0032902804 -0.00098450015 -235.27346 0 522900 -235.27346 -235.27346 0.00061962566 3.263616e-05 0.002729224 -0.00090298317 -235.27346 0 523000 -235.27346 -235.27346 -0.00022976612 -0.00046937964 -0.00092408087 0.00070416215 -235.27346 0 523001 -235.27346 -235.27346 -0.0001257166 -0.00035800186 0.00011362105 -0.00013276899 -235.27346 0 Loop time of 0.669277 on 1 procs for 760 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.272581712 -235.273462645 -235.273462645 Force two-norm initial, final = 0.460304 9.38129e-07 Force max component initial, final = 0.415494 7.68137e-07 Final line search alpha, max atom move = 1 7.68137e-07 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39394 | 0.39394 | 0.39394 | 0.0 | 58.86 Neigh | 0.10651 | 0.10651 | 0.10651 | 0.0 | 15.91 Comm | 0.028523 | 0.028523 | 0.028523 | 0.0 | 4.26 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.11 Other | | 0.1394 | | | 20.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 184 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 : 523001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523001 -235.24116 -235.24116 113.6645 46.51789 69.42837 225.04723 -235.24116 0 523100 -235.24238 -235.24238 -8.451225 -11.270845 -10.901224 -3.1816062 -235.24238 0 523200 -235.24243 -235.24243 -2.4620884 0.5448448 0.24603412 -8.1771442 -235.24243 0 523300 -235.24251 -235.24251 -15.914214 -18.59139 -18.167437 -10.983815 -235.24251 0 523400 -235.24258 -235.24258 1.7639189 5.3483934 -2.2443937 2.187757 -235.24258 0 523500 -235.24259 -235.24259 -0.078106443 -0.14469109 0.39495002 -0.48457826 -235.24259 0 523600 -235.24259 -235.24259 -0.064732427 -0.042397617 0.026068247 -0.17786791 -235.24259 0 523700 -235.24259 -235.24259 0.0087715893 0.022159708 0.0083681931 -0.0042131335 -235.24259 0 523800 -235.24259 -235.24259 0.00015562823 0.00019636315 0.00018912462 8.1396914e-05 -235.24259 0 523900 -235.24259 -235.24259 6.2166357e-07 -8.6861254e-06 5.858041e-06 4.6930751e-06 -235.24259 0 523901 -235.24259 -235.24259 5.3224851e-06 6.7490979e-06 1.2244506e-05 -3.0261489e-06 -235.24259 0 Loop time of 1.03378 on 1 procs for 900 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.241164092 -235.242593907 -235.242593907 Force two-norm initial, final = 0.520653 3.07971e-08 Force max component initial, final = 0.482744 2.62703e-08 Final line search alpha, max atom move = 1 2.62703e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56635 | 0.56635 | 0.56635 | 0.0 | 54.78 Neigh | 0.32191 | 0.32191 | 0.32191 | 0.0 | 31.14 Comm | 0.044655 | 0.044655 | 0.044655 | 0.0 | 4.32 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.09 Other | | 0.0998 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 610 Dangerous builds = 554 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523901 -235.21365 -235.21365 152.79861 100.77574 69.295861 288.32422 -235.21365 0 524000 -235.21638 -235.21638 -8.9356765 -8.1542985 -8.211241 -10.44149 -235.21638 0 524100 -235.21646 -235.21646 -3.0073651 -7.1793106 -6.7042218 4.8614371 -235.21646 0 524200 -235.21652 -235.21652 4.215335 6.0599527 5.8451638 0.7408884 -235.21652 0 524300 -235.21673 -235.21673 -0.16968096 -0.70193399 -0.64079825 0.83368937 -235.21673 0 524400 -235.21677 -235.21677 -0.29133818 0.055399563 -0.11634209 -0.81307202 -235.21677 0 524500 -235.21677 -235.21677 0.31967166 0.12022252 0.57437228 0.26442018 -235.21677 0 524600 -235.21677 -235.21677 0.0067406552 0.0011811652 0.0057261085 0.013314692 -235.21677 0 524700 -235.21677 -235.21677 -0.018840394 -0.03150543 -0.016995802 -0.0080199505 -235.21677 0 524800 -235.21677 -235.21677 -0.00043285621 0.0022934817 -0.00085908882 -0.0027329615 -235.21677 0 524809 -235.21677 -235.21677 0.0027660785 0.0016265292 0.0077477527 -0.0010760463 -235.21677 0 Loop time of 1.10514 on 1 procs for 908 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.213646205 -235.216772621 -235.216772621 Force two-norm initial, final = 0.681146 1.83768e-05 Force max component initial, final = 0.618621 1.66329e-05 Final line search alpha, max atom move = 1 1.66329e-05 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47344 | 0.47344 | 0.47344 | 0.0 | 42.84 Neigh | 0.43972 | 0.43972 | 0.43972 | 0.0 | 39.79 Comm | 0.094909 | 0.094909 | 0.094909 | 0.0 | 8.59 Output | 0.012382 | 0.012382 | 0.012382 | 0.0 | 1.12 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.08 Other | | 0.08377 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 761 Dangerous builds = 697 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524809 -235.20248 -235.20248 168.36961 147.91034 56.508853 300.68962 -235.20248 0 524900 -235.20626 -235.20626 -15.505817 -22.225729 -22.961465 -1.330257 -235.20626 0 525000 -235.20634 -235.20634 -0.44396195 -1.0522941 -0.88005168 0.60045994 -235.20634 0 525100 -235.20634 -235.20634 -0.12452965 0.44229531 -0.40774523 -0.40813902 -235.20634 0 525200 -235.20634 -235.20634 0.00051914453 -0.020419335 -0.020430853 0.042407622 -235.20634 0 525300 -235.20634 -235.20634 -0.011697456 -0.0094736222 -0.01510786 -0.010510886 -235.20634 0 525400 -235.20634 -235.20634 2.255671e-07 -7.1661053e-07 -1.0708382e-05 1.2101693e-05 -235.20634 0 525500 -235.20634 -235.20634 1.3353519e-08 -1.7677044e-07 8.5660251e-07 -6.3977151e-07 -235.20634 0 525534 -235.20634 -235.20634 5.8824954e-10 -9.6645516e-09 8.8374138e-09 2.5918865e-09 -235.20634 0 Loop time of 0.634318 on 1 procs for 725 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.202484454 -235.206338448 -235.206338448 Force two-norm initial, final = 0.73951 1.17668e-10 Force max component initial, final = 0.645375 2.46252e-11 Final line search alpha, max atom move = 0.5 1.23126e-11 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42656 | 0.42656 | 0.42656 | 0.0 | 67.25 Neigh | 0.092221 | 0.092221 | 0.092221 | 0.0 | 14.54 Comm | 0.03181 | 0.03181 | 0.03181 | 0.0 | 5.01 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.11 Other | | 0.08292 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 205 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525534 -235.2047 -235.2047 63.636723 50.69829 26.398866 113.81301 -235.2047 0 525600 -235.20508 -235.20508 2.0721265 4.339454 -2.3947878 4.2717134 -235.20508 0 525700 -235.20509 -235.20509 -0.0013064676 -0.033586288 -0.003344282 0.033011167 -235.20509 0 525800 -235.20509 -235.20509 -0.032765664 -0.032261091 -0.038869112 -0.02716679 -235.20509 0 525810 -235.20509 -235.20509 -0.011347173 -0.011323002 -0.0084494394 -0.014269078 -235.20509 0 Loop time of 0.249585 on 1 procs for 276 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204704001 -235.20508757 -235.20508757 Force two-norm initial, final = 0.276241 4.67292e-05 Force max component initial, final = 0.244367 3.06346e-05 Final line search alpha, max atom move = 1 3.06346e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15885 | 0.15885 | 0.15885 | 0.0 | 63.65 Neigh | 0.038953 | 0.038953 | 0.038953 | 0.0 | 15.61 Comm | 0.021309 | 0.021309 | 0.021309 | 0.0 | 8.54 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.11 Other | | 0.03014 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525810 -235.20443 -235.20443 28.874143 19.787782 14.900175 51.934473 -235.20443 0 525900 -235.20449 -235.20449 -0.0016028361 -0.022643752 0.24446298 -0.22662773 -235.20449 0 526000 -235.20449 -235.20449 -0.31153002 -0.16352447 -0.34469291 -0.42637269 -235.20449 0 526100 -235.20449 -235.20449 -0.0602782 -0.022991594 -0.10819586 -0.049647141 -235.20449 0 526200 -235.20449 -235.20449 0.00035292103 -2.8117604e-05 0.00078869044 0.00029819025 -235.20449 0 526300 -235.20449 -235.20449 0.00028357987 0.0012539682 -0.00079778529 0.00039455666 -235.20449 0 526400 -235.20449 -235.20449 9.7281002e-06 2.9710873e-05 6.6181473e-06 -7.14472e-06 -235.20449 0 526500 -235.20449 -235.20449 2.4792885e-05 -6.6166594e-06 7.0526952e-06 7.3942619e-05 -235.20449 0 526570 -235.20449 -235.20449 -1.3271596e-06 -5.7457614e-06 2.9717769e-06 -1.2074942e-06 -235.20449 0 Loop time of 0.573765 on 1 procs for 760 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204427441 -235.204494878 -235.204494878 Force two-norm initial, final = 0.12456 1.42916e-08 Force max component initial, final = 0.11152 1.23388e-08 Final line search alpha, max atom move = 1 1.23388e-08 Iterations, force evaluations = 760 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43855 | 0.43855 | 0.43855 | 0.0 | 76.43 Neigh | 0.0060322 | 0.0060322 | 0.0060322 | 0.0 | 1.05 Comm | 0.012638 | 0.012638 | 0.012638 | 0.0 | 2.20 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.13 Other | | 0.1157 | | | 20.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526570 -235.20431 -235.20431 8.4178227 5.8178228 4.3854187 15.050227 -235.20431 0 526600 -235.20432 -235.20432 0.23662363 0.20799299 0.076743932 0.42513397 -235.20432 0 526700 -235.20432 -235.20432 0.16265923 0.062007562 0.25748519 0.16848495 -235.20432 0 526800 -235.20432 -235.20432 -0.037576624 0.044118457 -0.11776131 -0.039087022 -235.20432 0 526900 -235.20432 -235.20432 -0.0057972048 -0.02650613 0.044979615 -0.0358651 -235.20432 0 527000 -235.20432 -235.20432 -0.042945129 -0.032884586 -0.042147992 -0.053802809 -235.20432 0 527100 -235.20432 -235.20432 -0.0015822438 0.0046888789 -0.0062938294 -0.003141781 -235.20432 0 527138 -235.20432 -235.20432 0.011085853 0.013381044 0.0049928124 0.014883702 -235.20432 0 Loop time of 0.409551 on 1 procs for 568 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204313196 -235.204318875 -235.204318875 Force two-norm initial, final = 0.0361973 4.48481e-05 Force max component initial, final = 0.0323191 3.19611e-05 Final line search alpha, max atom move = 1 3.19611e-05 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32235 | 0.32235 | 0.32235 | 0.0 | 78.71 Neigh | 0.0061772 | 0.0061772 | 0.0061772 | 0.0 | 1.51 Comm | 0.049134 | 0.049134 | 0.049134 | 0.0 | 12.00 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.15 Other | | 0.03119 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527138 -235.20457 -235.20457 -12.27489 -8.5240102 -6.3505949 -21.950065 -235.20457 0 527200 -235.20458 -235.20458 0.2207861 0.54643652 0.12813517 -0.012213393 -235.20458 0 527300 -235.20458 -235.20458 -0.012056688 -0.06566397 -0.074558615 0.10405252 -235.20458 0 527400 -235.20458 -235.20458 0.0030157606 0.039573444 0.0042866415 -0.034812803 -235.20458 0 527500 -235.20458 -235.20458 0.0081493043 0.010092487 0.0075236304 0.0068317959 -235.20458 0 527600 -235.20458 -235.20458 -0.0018853729 -0.0015558867 -0.0017833309 -0.0023169011 -235.20458 0 527700 -235.20458 -235.20458 -3.114691e-06 -2.3403889e-05 -1.0407253e-05 2.4467069e-05 -235.20458 0 527800 -235.20458 -235.20458 1.2457559e-06 1.832436e-06 1.3362147e-06 5.6861689e-07 -235.20458 0 527878 -235.20458 -235.20458 1.8842296e-09 -3.2397312e-10 1.552739e-08 -9.5507279e-09 -235.20458 0 Loop time of 0.539132 on 1 procs for 740 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.2045659 -235.204578098 -235.204578098 Force two-norm initial, final = 0.0527902 4.76018e-11 Force max component initial, final = 0.0471365 3.33432e-11 Final line search alpha, max atom move = 1 3.33432e-11 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39746 | 0.39746 | 0.39746 | 0.0 | 73.72 Neigh | 0.02033 | 0.02033 | 0.02033 | 0.0 | 3.77 Comm | 0.023939 | 0.023939 | 0.023939 | 0.0 | 4.44 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.13 Other | | 0.09658 | | | 17.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527878 -235.20516 -235.20516 -31.83693 -22.321096 -16.135739 -57.053955 -235.20516 0 527900 -235.20524 -235.20524 3.8899678 2.4456345 5.6607508 3.5635179 -235.20524 0 528000 -235.20525 -235.20525 0.018558229 0.024582391 0.024401715 0.0066905804 -235.20525 0 528100 -235.20525 -235.20525 0.26217858 0.22780594 0.236702 0.32202779 -235.20525 0 528200 -235.20525 -235.20525 0.050648568 0.037734874 0.048827056 0.065383773 -235.20525 0 528300 -235.20525 -235.20525 0.0010442693 -0.0020762582 0.0065923846 -0.0013833184 -235.20525 0 528398 -235.20525 -235.20525 -0.00015264729 -8.1579591e-05 -0.00018884086 -0.00018752142 -235.20525 0 Loop time of 0.393631 on 1 procs for 520 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205164387 -235.205248519 -235.205248519 Force two-norm initial, final = 0.137108 6.28573e-07 Force max component initial, final = 0.122518 4.05486e-07 Final line search alpha, max atom move = 1 4.05486e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28834 | 0.28834 | 0.28834 | 0.0 | 73.25 Neigh | 0.025536 | 0.025536 | 0.025536 | 0.0 | 6.49 Comm | 0.049873 | 0.049873 | 0.049873 | 0.0 | 12.67 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.13 Other | | 0.0293 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528398 -235.20656 -235.20656 -68.08464 -57.442517 -25.462861 -121.34854 -235.20656 0 528400 -235.20661 -235.20661 27.600612 25.776007 30.776427 26.249404 -235.20661 0 528500 -235.20705 -235.20705 -0.13646974 -5.7927617 -6.0721726 11.455525 -235.20705 0 528600 -235.20713 -235.20713 -0.42075219 -0.45720693 -0.40474499 -0.40030467 -235.20713 0 528700 -235.20713 -235.20713 0.0019140734 0.024926218 -0.02132672 0.0021427223 -235.20713 0 528800 -235.20713 -235.20713 0.029501392 0.050345421 -0.010913211 0.049071965 -235.20713 0 528900 -235.20713 -235.20713 5.8198679e-06 9.6697533e-06 2.4508295e-05 -1.6718445e-05 -235.20713 0 528949 -235.20713 -235.20713 -1.4600121e-05 -1.4849653e-05 -2.4384379e-05 -4.56633e-06 -235.20713 0 Loop time of 0.548531 on 1 procs for 551 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206556097 -235.207129287 -235.207129287 Force two-norm initial, final = 0.296344 7.56393e-08 Force max component initial, final = 0.26057 5.2345e-08 Final line search alpha, max atom move = 1 5.2345e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31167 | 0.31167 | 0.31167 | 0.0 | 56.82 Neigh | 0.10821 | 0.10821 | 0.10821 | 0.0 | 19.73 Comm | 0.039083 | 0.039083 | 0.039083 | 0.0 | 7.13 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.10 Other | | 0.08893 | | | 16.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 242 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528949 -235.21691 -235.21691 -155.09881 -143.43663 -45.995158 -275.86465 -235.21691 0 529000 -235.22068 -235.22068 -0.87111795 -0.78878852 -0.74734935 -1.077216 -235.22068 0 529100 -235.22078 -235.22078 -3.9230294 -3.714079 -1.8864277 -6.1685816 -235.22078 0 529200 -235.22079 -235.22079 -3.9026816 -3.494507 -3.7445115 -4.4690264 -235.22079 0 529300 -235.2208 -235.2208 0.17234702 0.12210495 0.22339884 0.17153726 -235.2208 0 529400 -235.2208 -235.2208 0.02048293 -0.040003291 0.025037228 0.076414852 -235.2208 0 529500 -235.2208 -235.2208 0.0087237495 0.013826685 0.0028278051 0.0095167587 -235.2208 0 529600 -235.2208 -235.2208 0.0034889897 -0.010486932 0.018158676 0.0027952246 -235.2208 0 529653 -235.2208 -235.2208 0.00042439073 0.0047882658 -0.0074854728 0.0039703792 -235.2208 0 Loop time of 0.55329 on 1 procs for 704 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.216910899 -235.220795947 -235.220795947 Force two-norm initial, final = 0.683364 2.31466e-05 Force max component initial, final = 0.592276 1.60581e-05 Final line search alpha, max atom move = 1 1.60581e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40728 | 0.40728 | 0.40728 | 0.0 | 73.61 Neigh | 0.045511 | 0.045511 | 0.045511 | 0.0 | 8.23 Comm | 0.013617 | 0.013617 | 0.013617 | 0.0 | 2.46 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.12 Other | | 0.08613 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 147 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529653 -235.24568 -235.24568 -148.65753 -107.85944 -61.973616 -276.13954 -235.24568 0 529700 -235.24843 -235.24843 -9.4079924 -11.688121 -7.1786824 -9.3571744 -235.24843 0 529800 -235.24852 -235.24852 -6.4033335 -6.7324603 -2.7219093 -9.7556309 -235.24852 0 529900 -235.24854 -235.24854 -0.12324646 -0.080558129 -0.14516884 -0.14401242 -235.24854 0 530000 -235.24854 -235.24854 -0.2269143 -0.52046175 -0.36193354 0.20165239 -235.24854 0 530100 -235.24854 -235.24854 0.034141844 0.10100988 -0.007459469 0.0088751198 -235.24854 0 530200 -235.24854 -235.24854 0.042656777 0.064444512 -0.039508597 0.10303441 -235.24854 0 530300 -235.24854 -235.24854 0.016140819 0.012383297 0.032994729 0.0030444312 -235.24854 0 530400 -235.24854 -235.24854 0.0024012871 -0.0076433837 0.024912342 -0.010065097 -235.24854 0 530500 -235.24854 -235.24854 7.5139562e-05 -8.2573627e-05 0.00018683863 0.00012115368 -235.24854 0 530551 -235.24854 -235.24854 -2.3439728e-06 1.5332685e-07 4.280447e-06 -1.1465692e-05 -235.24854 0 Loop time of 0.715518 on 1 procs for 898 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.245682599 -235.248536017 -235.248536017 Force two-norm initial, final = 0.658032 3.86189e-08 Force max component initial, final = 0.592637 2.46102e-08 Final line search alpha, max atom move = 1 2.46102e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55059 | 0.55059 | 0.55059 | 0.0 | 76.95 Neigh | 0.048992 | 0.048992 | 0.048992 | 0.0 | 6.85 Comm | 0.016724 | 0.016724 | 0.016724 | 0.0 | 2.34 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.13 Other | | 0.09813 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 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 : 530551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530551 -235.27791 -235.27791 -110.25572 -53.785029 -65.518826 -211.4633 -235.27791 0 530600 -235.27907 -235.27907 22.381602 14.872925 13.134793 39.13709 -235.27907 0 530700 -235.27914 -235.27914 -1.1265052 -4.035796 2.7115739 -2.0552936 -235.27914 0 530800 -235.27915 -235.27915 0.67326312 -0.12339928 0.56187107 1.5813176 -235.27915 0 530900 -235.27915 -235.27915 0.023332189 0.034183482 0.016845863 0.018967221 -235.27915 0 531000 -235.27915 -235.27915 -0.002071178 -0.0028521963 -0.0016284411 -0.0017328965 -235.27915 0 531100 -235.27915 -235.27915 -1.2012186e-06 -4.2612096e-05 2.419154e-05 1.4816901e-05 -235.27915 0 531200 -235.27915 -235.27915 -3.4377274e-09 1.9265415e-08 1.0118101e-08 -3.9696698e-08 -235.27915 0 531267 -235.27915 -235.27915 4.6755048e-08 -1.3843513e-08 1.1406443e-07 4.0044224e-08 -235.27915 0 Loop time of 0.632795 on 1 procs for 716 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.27790519 -235.279146719 -235.279146719 Force two-norm initial, final = 0.493509 2.62352e-10 Force max component initial, final = 0.453686 2.44686e-10 Final line search alpha, max atom move = 1 2.44686e-10 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46452 | 0.46452 | 0.46452 | 0.0 | 73.41 Neigh | 0.091516 | 0.091516 | 0.091516 | 0.0 | 14.46 Comm | 0.015391 | 0.015391 | 0.015391 | 0.0 | 2.43 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.11 Other | | 0.06053 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 142 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531267 -235.30323 -235.30323 -107.56097 -56.445064 -80.909912 -185.32793 -235.30323 0 531300 -235.30386 -235.30386 76.287972 62.15488 61.297274 105.41176 -235.30386 0 531400 -235.30401 -235.30401 0.21119404 -1.7335939 1.3699258 0.99725018 -235.30401 0 531500 -235.30402 -235.30402 0.12260075 -0.04272442 0.021888721 0.38863796 -235.30402 0 531600 -235.30402 -235.30402 -0.20110037 -0.24452273 -0.1551102 -0.20366818 -235.30402 0 531700 -235.30402 -235.30402 0.06550272 0.0070276659 0.19308342 -0.0036029243 -235.30402 0 531800 -235.30402 -235.30402 0.014123181 0.052743988 0.012455548 -0.022829992 -235.30402 0 531900 -235.30402 -235.30402 0.0063978553 0.0065998123 -0.00051178426 0.013105538 -235.30402 0 532000 -235.30402 -235.30402 8.5662723e-05 -0.0010020786 0.0011623945 9.6672245e-05 -235.30402 0 532100 -235.30402 -235.30402 1.3714465e-05 1.4436123e-05 1.4240692e-05 1.2466581e-05 -235.30402 0 532108 -235.30402 -235.30402 1.5715508e-05 1.1757873e-05 1.7086974e-05 1.8301677e-05 -235.30402 0 Loop time of 0.717242 on 1 procs for 841 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30323098 -235.304023634 -235.304023634 Force two-norm initial, final = 0.452998 6.23866e-08 Force max component initial, final = 0.397527 3.92607e-08 Final line search alpha, max atom move = 1 3.92607e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5204 | 0.5204 | 0.5204 | 0.0 | 72.56 Neigh | 0.072481 | 0.072481 | 0.072481 | 0.0 | 10.11 Comm | 0.041286 | 0.041286 | 0.041286 | 0.0 | 5.76 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.12 Other | | 0.08206 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 116 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532108 -235.31936 -235.31936 -118.80894 -80.408882 -87.878207 -188.13973 -235.31936 0 532200 -235.32016 -235.32016 -3.8860969 -3.6903306 -3.6176751 -4.3502848 -235.32016 0 532300 -235.32018 -235.32018 -0.59896557 -0.62560893 -0.66467513 -0.50661266 -235.32018 0 532400 -235.32019 -235.32019 0.20514378 0.19498224 0.32485136 0.095597739 -235.32019 0 532500 -235.32019 -235.32019 0.014930819 -0.05707791 0.074040395 0.027829973 -235.32019 0 532600 -235.32019 -235.32019 0.099169638 0.10348189 0.084309826 0.10971719 -235.32019 0 532700 -235.32019 -235.32019 0.0026023686 -0.005511795 -0.010993022 0.024311923 -235.32019 0 532800 -235.32019 -235.32019 0.001098765 0.00054322357 8.071153e-06 0.0027450002 -235.32019 0 532900 -235.32019 -235.32019 0.00036726264 0.0010150378 0.00088165202 -0.00079490194 -235.32019 0 533000 -235.32019 -235.32019 -1.5539531e-05 9.1367869e-06 -0.00038030844 0.00032455307 -235.32019 0 533100 -235.32019 -235.32019 -8.8519424e-06 2.2469037e-06 1.2436092e-05 -4.1238823e-05 -235.32019 0 533172 -235.32019 -235.32019 1.2456269e-08 -1.1492391e-08 -5.0876477e-09 5.3948844e-08 -235.32019 0 Loop time of 0.842459 on 1 procs for 1064 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.319360746 -235.32018635 -235.32018635 Force two-norm initial, final = 0.479627 1.52396e-08 Force max component initial, final = 0.403473 3.04806e-09 Final line search alpha, max atom move = 0.5 1.52403e-09 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64301 | 0.64301 | 0.64301 | 0.0 | 76.32 Neigh | 0.090526 | 0.090526 | 0.090526 | 0.0 | 10.75 Comm | 0.035406 | 0.035406 | 0.035406 | 0.0 | 4.20 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.12 Other | | 0.0723 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 154 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533172 -235.32789 -235.32789 -133.18619 -106.27998 -85.616531 -207.66206 -235.32789 0 533200 -235.32895 -235.32895 -1.3904368 -1.9862071 -2.3297015 0.14459828 -235.32895 0 533300 -235.32918 -235.32918 1.4146147 1.9854041 1.3501083 0.90833175 -235.32918 0 533400 -235.32919 -235.32919 -0.11043508 -0.4087566 0.037070979 0.040380388 -235.32919 0 533500 -235.32919 -235.32919 -0.27187968 -0.43023632 -0.2608389 -0.12456382 -235.32919 0 533600 -235.32919 -235.32919 -0.087549977 -0.07316079 -0.13659386 -0.052895278 -235.32919 0 533700 -235.32919 -235.32919 -0.0051136849 0.068986778 -0.068818831 -0.015509001 -235.32919 0 533800 -235.32919 -235.32919 -0.033609842 -0.026583593 -0.046496911 -0.027749021 -235.32919 0 533900 -235.32919 -235.32919 0.0014609672 0.0072924683 0.013826747 -0.016736314 -235.32919 0 534000 -235.32919 -235.32919 -0.00037727881 -0.00067494097 -0.00042313504 -3.3760405e-05 -235.32919 0 534100 -235.32919 -235.32919 5.9244483e-06 1.660586e-05 -2.9825663e-05 3.0993148e-05 -235.32919 0 534200 -235.32919 -235.32919 4.4411706e-07 1.0577919e-05 -3.4785462e-06 -5.7670216e-06 -235.32919 0 534235 -235.32919 -235.32919 1.5889349e-08 -2.3291182e-06 2.096295e-06 2.8049123e-07 -235.32919 0 Loop time of 0.82444 on 1 procs for 1063 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.327886871 -235.329192383 -235.329192383 Force two-norm initial, final = 0.535275 1.01163e-08 Force max component initial, final = 0.445228 4.99146e-09 Final line search alpha, max atom move = 0.5 2.49573e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57843 | 0.57843 | 0.57843 | 0.0 | 70.16 Neigh | 0.058579 | 0.058579 | 0.058579 | 0.0 | 7.11 Comm | 0.072974 | 0.072974 | 0.072974 | 0.0 | 8.85 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.13 Other | | 0.1131 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 129 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 : 534235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534235 -235.33293 -235.33293 -137.95097 -115.23837 -75.033856 -223.58069 -235.33293 0 534300 -235.33369 -235.33369 21.636301 13.917674 10.951695 40.039533 -235.33369 0 534400 -235.33421 -235.33421 -18.334384 -21.928593 -23.15924 -9.9153173 -235.33421 0 534500 -235.33448 -235.33448 -5.5790541 -1.1308562 0.61762539 -16.223931 -235.33448 0 534600 -235.33488 -235.33488 -12.73744 -24.680501 -32.765898 19.234078 -235.33488 0 534700 -235.33507 -235.33507 -3.0443664 -1.8568089 -1.3443243 -5.931966 -235.33507 0 534800 -235.33512 -235.33512 3.0624256 4.3386689 1.4185207 3.4300874 -235.33512 0 534900 -235.33513 -235.33513 0.0046386375 -0.1104687 0.13966296 -0.015278352 -235.33513 0 535000 -235.33513 -235.33513 -0.0033040444 0.031420323 -0.0050380544 -0.036294402 -235.33513 0 535043 -235.33513 -235.33513 -0.012133758 -0.028414625 -0.011034494 0.003047845 -235.33513 0 Loop time of 0.439373 on 1 procs for 808 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 = -235.332934286 -235.335127138 -235.335127138 Force two-norm initial, final = 0.565965 6.79882e-05 Force max component initial, final = 0.479202 6.08673e-05 Final line search alpha, max atom move = 1 6.08673e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20819 | 0.20819 | 0.20819 | 0.0 | 47.38 Neigh | 0.16294 | 0.16294 | 0.16294 | 0.0 | 37.08 Comm | 0.026383 | 0.026383 | 0.026383 | 0.0 | 6.00 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.15 Other | | 0.04106 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 774 Dangerous builds = 673 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535043 -235.33789 -235.33789 -105.37976 -82.08562 -58.888048 -175.1656 -235.33789 0 535100 -235.33834 -235.33834 -23.324986 -27.373828 -29.405059 -13.19607 -235.33834 0 535200 -235.33866 -235.33866 -4.5812772 -0.69752968 1.3869293 -14.433231 -235.33866 0 535300 -235.33881 -235.33881 11.616458 9.2262135 7.696301 17.92686 -235.33881 0 535400 -235.339 -235.339 -2.474879 -2.6023148 -2.5205939 -2.3017284 -235.339 0 535500 -235.33913 -235.33913 -0.35806781 -0.69095709 -0.37547478 -0.007771565 -235.33913 0 535600 -235.33914 -235.33914 0.0014296571 -0.079850368 0.08374 0.00039934003 -235.33914 0 535700 -235.33914 -235.33914 0.0086352036 -0.038404746 0.022194086 0.042116271 -235.33914 0 535800 -235.33914 -235.33914 -0.00070893649 0.0034947409 -0.010508624 0.0048870735 -235.33914 0 535900 -235.33914 -235.33914 0.00013412744 0.00049727583 -0.0026615736 0.0025666801 -235.33914 0 536000 -235.33914 -235.33914 0.013896567 0.011237108 0.015272234 0.015180359 -235.33914 0 536008 -235.33914 -235.33914 -5.0156846e-05 -0.00094337527 -0.0002691527 0.0010620574 -235.33914 0 Loop time of 0.887 on 1 procs for 965 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.337891787 -235.339136601 -235.339136601 Force two-norm initial, final = 0.435933 8.45535e-06 Force max component initial, final = 0.375276 2.27559e-06 Final line search alpha, max atom move = 1 2.27559e-06 Iterations, force evaluations = 965 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52287 | 0.52287 | 0.52287 | 0.0 | 58.95 Neigh | 0.21381 | 0.21381 | 0.21381 | 0.0 | 24.10 Comm | 0.0422 | 0.0422 | 0.0422 | 0.0 | 4.76 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.09 Other | | 0.1072 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 664 Dangerous builds = 581 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536008 -235.33613 -235.33613 -11.621906 -23.501462 0.0058662333 -11.370123 -235.33613 0 536100 -235.33621 -235.33621 -0.11929272 -0.24341861 -0.139491 0.025031445 -235.33621 0 536200 -235.33621 -235.33621 -0.019857561 0.0087576667 -0.027737278 -0.040593072 -235.33621 0 536300 -235.33621 -235.33621 -0.0041342279 -0.0056529709 0.00091838021 -0.007668093 -235.33621 0 536367 -235.33621 -235.33621 -0.00018610941 -0.00040200286 -0.00037517836 0.00021885297 -235.33621 0 Loop time of 0.216636 on 1 procs for 359 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.336126765 -235.336206948 -235.336206948 Force two-norm initial, final = 0.0591423 2.38997e-06 Force max component initial, final = 0.0503343 8.61103e-07 Final line search alpha, max atom move = 1 8.61103e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17811 | 0.17811 | 0.17811 | 0.0 | 82.22 Neigh | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.77 Comm | 0.0049164 | 0.0049164 | 0.0049164 | 0.0 | 2.27 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.12 Other | | 0.03162 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 536367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536367 -235.32819 -235.32819 102.84342 67.501236 76.301513 164.72752 -235.32819 0 536400 -235.32969 -235.32969 11.922602 5.9076744 12.621459 17.238672 -235.32969 0 536500 -235.32983 -235.32983 0.10564648 0.14217 0.76375575 -0.58898632 -235.32983 0 536600 -235.32984 -235.32984 -0.021533668 0.48693839 0.086245091 -0.63778448 -235.32984 0 536700 -235.32984 -235.32984 0.078923051 0.092438233 0.074633504 0.069697416 -235.32984 0 536800 -235.32984 -235.32984 -0.0020768306 -0.0019629976 -0.0074526788 0.0031851846 -235.32984 0 536900 -235.32984 -235.32984 0.0014234123 0.00051754378 0.00098087947 0.0027718136 -235.32984 0 537000 -235.32984 -235.32984 1.9822568e-05 6.3826346e-05 0.00022660553 -0.00023096417 -235.32984 0 537060 -235.32984 -235.32984 3.0276008e-05 0.00019059272 4.3656065e-05 -0.00014342076 -235.32984 0 Loop time of 0.503741 on 1 procs for 693 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328185929 -235.329841622 -235.329841622 Force two-norm initial, final = 0.419638 7.17408e-07 Force max component initial, final = 0.352808 4.0844e-07 Final line search alpha, max atom move = 1 4.0844e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34228 | 0.34228 | 0.34228 | 0.0 | 67.95 Neigh | 0.036815 | 0.036815 | 0.036815 | 0.0 | 7.31 Comm | 0.040524 | 0.040524 | 0.040524 | 0.0 | 8.04 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.08332 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537060 -235.32035 -235.32035 130.68382 89.673715 71.654751 230.72299 -235.32035 0 537100 -235.32213 -235.32213 7.8004102 10.723877 11.441035 1.2363184 -235.32213 0 537200 -235.32225 -235.32225 -7.182474 -6.2185873 -5.9183297 -9.410505 -235.32225 0 537300 -235.32231 -235.32231 -2.3853419 -5.3867938 -6.1335055 4.3642735 -235.32231 0 537400 -235.32236 -235.32236 5.2714586 7.0061305 7.4184121 1.3898331 -235.32236 0 537500 -235.32263 -235.32263 -0.20085817 -1.5237074 0.86689737 0.054235483 -235.32263 0 537600 -235.32264 -235.32264 -0.11822643 -0.21985636 -0.064734084 -0.070088855 -235.32264 0 537700 -235.32264 -235.32264 0.051139898 -0.055266137 -0.061360165 0.27004599 -235.32264 0 537800 -235.32264 -235.32264 0.039001562 0.16023056 -0.2794969 0.23627103 -235.32264 0 537900 -235.32264 -235.32264 0.0049272609 0.0019616863 0.010303908 0.0025161882 -235.32264 0 538000 -235.32264 -235.32264 0.035644787 0.020249796 0.036037364 0.050647202 -235.32264 0 538100 -235.32264 -235.32264 0.012387277 0.031091077 0.0059654771 0.00010527524 -235.32264 0 538200 -235.32264 -235.32264 -7.9478696e-05 -6.7841505e-05 -8.8820642e-05 -8.1773939e-05 -235.32264 0 538249 -235.32264 -235.32264 7.2100368e-08 -3.6967306e-07 -1.249157e-07 7.1088986e-07 -235.32264 0 Loop time of 1.16494 on 1 procs for 1189 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.320353863 -235.322644022 -235.322644022 Force two-norm initial, final = 0.55689 8.37647e-09 Force max component initial, final = 0.494327 2.04161e-09 Final line search alpha, max atom move = 0.5 1.0208e-09 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66041 | 0.66041 | 0.66041 | 0.0 | 56.69 Neigh | 0.38003 | 0.38003 | 0.38003 | 0.0 | 32.62 Comm | 0.032828 | 0.032828 | 0.032828 | 0.0 | 2.82 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.09 Other | | 0.09038 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 762 Dangerous builds = 738 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538249 -235.31225 -235.31225 149.21594 110.1127 87.717658 249.81746 -235.31225 0 538300 -235.31379 -235.31379 -4.7174488 -10.558689 -11.865156 8.2714987 -235.31379 0 538400 -235.31411 -235.31411 -2.2464002 -1.3528244 -1.0180289 -4.3683473 -235.31411 0 538500 -235.31425 -235.31425 -2.6179223 -4.2218122 -4.4937216 0.86176703 -235.31425 0 538600 -235.31429 -235.31429 -0.0082841681 -0.0077856477 -0.052138859 0.035072003 -235.31429 0 538700 -235.31429 -235.31429 -0.07765039 -0.32966447 0.15860024 -0.06188694 -235.31429 0 538800 -235.31429 -235.31429 -0.16042869 -0.082549043 -0.029725787 -0.36901123 -235.31429 0 538900 -235.31429 -235.31429 -0.014941559 -0.040596946 -0.019246652 0.015018922 -235.31429 0 539000 -235.31429 -235.31429 -0.047164127 -0.036166302 -0.053967087 -0.051358992 -235.31429 0 539100 -235.31429 -235.31429 0.002541818 0.001968662 -0.0012659858 0.0069227778 -235.31429 0 539200 -235.31429 -235.31429 8.1947871e-07 -8.8057414e-06 -1.3643622e-06 1.262854e-05 -235.31429 0 539300 -235.31429 -235.31429 -5.407139e-09 1.7693492e-08 -1.708099e-07 1.3689499e-07 -235.31429 0 539350 -235.31429 -235.31429 -1.5753408e-08 -1.7727057e-08 -2.6828314e-08 -2.704852e-09 -235.31429 0 Loop time of 0.977132 on 1 procs for 1101 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.312245476 -235.314294859 -235.314294859 Force two-norm initial, final = 0.61895 7.15354e-11 Force max component initial, final = 0.535436 5.75208e-11 Final line search alpha, max atom move = 1 5.75208e-11 Iterations, force evaluations = 1101 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61319 | 0.61319 | 0.61319 | 0.0 | 62.75 Neigh | 0.1651 | 0.1651 | 0.1651 | 0.0 | 16.90 Comm | 0.085185 | 0.085185 | 0.085185 | 0.0 | 8.72 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.10 Other | | 0.1125 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 467 Dangerous builds = 431 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539350 -235.30031 -235.30031 138.7102 101.82734 93.866464 220.43681 -235.30031 0 539400 -235.30122 -235.30122 10.012884 7.2909936 6.6944813 16.053178 -235.30122 0 539500 -235.30142 -235.30142 -0.17058894 -0.022270731 0.0017446866 -0.49124077 -235.30142 0 539600 -235.30145 -235.30145 0.35244538 0.72357822 0.52757825 -0.19382034 -235.30145 0 539700 -235.30145 -235.30145 -0.0010959571 0.044595184 -0.006219956 -0.041663099 -235.30145 0 539800 -235.30145 -235.30145 -0.026936701 0.021525749 -0.04988328 -0.052452571 -235.30145 0 539900 -235.30145 -235.30145 -0.0016427946 -0.002119929 -0.0021310836 -0.00067737113 -235.30145 0 540000 -235.30145 -235.30145 4.4295888e-06 2.0229519e-05 2.2696838e-05 -2.9637591e-05 -235.30145 0 540069 -235.30145 -235.30145 5.5148323e-11 -1.8143452e-08 6.7817057e-08 -4.950816e-08 -235.30145 0 Loop time of 0.575398 on 1 procs for 719 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.300312323 -235.301446034 -235.301446034 Force two-norm initial, final = 0.560887 6.29746e-09 Force max component initial, final = 0.47263 1.29685e-09 Final line search alpha, max atom move = 0.5 6.48423e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35371 | 0.35371 | 0.35371 | 0.0 | 61.47 Neigh | 0.10292 | 0.10292 | 0.10292 | 0.0 | 17.89 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 2.60 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.11 Other | | 0.1031 | | | 17.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 251 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540069 -235.28019 -235.28019 126.04184 83.430516 92.21816 202.47683 -235.28019 0 540100 -235.28086 -235.28086 -2.3403876 -5.1596517 -5.1488973 3.2873862 -235.28086 0 540200 -235.28101 -235.28101 -0.57325725 -10.796047 1.4955543 7.5807214 -235.28101 0 540300 -235.28103 -235.28103 0.10553805 -0.29139817 -0.025090322 0.63310265 -235.28103 0 540400 -235.28103 -235.28103 -0.30608182 -0.35379991 -0.28805 -0.27639556 -235.28103 0 540500 -235.28103 -235.28103 -0.0029250666 -0.014512101 -0.0016741201 0.0074110215 -235.28103 0 540600 -235.28103 -235.28103 -0.0031861044 -0.0037800583 0.0063042286 -0.012082483 -235.28103 0 540700 -235.28103 -235.28103 -0.0031949865 -0.0033739864 -0.0008866708 -0.0053243025 -235.28103 0 540800 -235.28103 -235.28103 -0.0005219298 -0.0045097347 -0.024969669 0.027913614 -235.28103 0 540900 -235.28103 -235.28103 -0.00033242092 -0.00079580371 -0.00085602547 0.00065456643 -235.28103 0 541000 -235.28103 -235.28103 -4.9835982e-06 1.1418573e-05 1.3916696e-05 -4.0286064e-05 -235.28103 0 541100 -235.28103 -235.28103 3.1980143e-06 3.4319637e-06 3.4201913e-06 2.7418878e-06 -235.28103 0 541168 -235.28103 -235.28103 -4.4846425e-09 1.4951173e-08 -1.4591908e-08 -1.3813192e-08 -235.28103 0 Loop time of 0.445447 on 1 procs for 1099 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.280194147 -235.281025974 -235.281025974 Force two-norm initial, final = 0.511822 1.44564e-10 Force max component initial, final = 0.434245 4.91123e-11 Final line search alpha, max atom move = 0.5 2.45561e-11 Iterations, force evaluations = 1099 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30833 | 0.30833 | 0.30833 | 0.0 | 69.22 Neigh | 0.063042 | 0.063042 | 0.063042 | 0.0 | 14.15 Comm | 0.019555 | 0.019555 | 0.019555 | 0.0 | 4.39 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.04 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.20 Other | | 0.05346 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 214 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 : 541168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541168 -235.26776 -235.26776 109.27316 55.048491 77.125747 195.64524 -235.26776 0 541200 -235.26896 -235.26896 -1.8284191 -3.329338 -2.7987632 0.64284393 -235.26896 0 541300 -235.26902 -235.26902 -0.80260144 -0.96789822 -1.0327508 -0.40715529 -235.26902 0 541400 -235.26902 -235.26902 0.51615433 0.80025129 0.22888822 0.51932348 -235.26902 0 541500 -235.26902 -235.26902 0.35709125 0.11897271 0.51744326 0.43485777 -235.26902 0 541600 -235.26902 -235.26902 0.00042786588 -0.030839785 0.044468091 -0.012344708 -235.26902 0 541700 -235.26902 -235.26902 4.5323888e-05 0.00018318651 8.8496428e-06 -5.606449e-05 -235.26902 0 541788 -235.26902 -235.26902 3.9390733e-05 2.5692453e-05 6.4322429e-05 2.8157316e-05 -235.26902 0 Loop time of 0.464517 on 1 procs for 620 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.267758884 -235.269020807 -235.269020807 Force two-norm initial, final = 0.472652 2.32893e-07 Force max component initial, final = 0.419696 1.37993e-07 Final line search alpha, max atom move = 1 1.37993e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35105 | 0.35105 | 0.35105 | 0.0 | 75.57 Neigh | 0.039209 | 0.039209 | 0.039209 | 0.0 | 8.44 Comm | 0.023312 | 0.023312 | 0.023312 | 0.0 | 5.02 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.11 Other | | 0.05032 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 124 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541788 -235.23719 -235.23719 152.73467 81.707876 111.48614 265.01 -235.23719 0 541800 -235.23843 -235.23843 1.3697664 0.52997092 13.413419 -9.8340906 -235.23843 0 541900 -235.23883 -235.23883 0.88290112 -2.3505654 0.079373332 4.9198954 -235.23883 0 542000 -235.23886 -235.23886 -5.1502647 -5.6731807 -4.0962926 -5.6813208 -235.23886 0 542100 -235.23886 -235.23886 -0.073704337 0.22523314 -0.25941256 -0.18693359 -235.23886 0 542200 -235.23886 -235.23886 -0.092790225 -0.11882402 -3.1158754e-05 -0.1595155 -235.23886 0 542300 -235.23886 -235.23886 -0.076218404 -0.11212643 -0.061164851 -0.055363931 -235.23886 0 542400 -235.23886 -235.23886 -0.058199 -0.088715524 -0.10636775 0.020486278 -235.23886 0 542500 -235.23886 -235.23886 -0.01586836 -0.057557867 -0.024715092 0.034667879 -235.23886 0 542600 -235.23886 -235.23886 -0.039488215 -0.042305093 -0.049909392 -0.026250161 -235.23886 0 542700 -235.23886 -235.23886 -0.0050667159 -0.0010995234 0.0018229434 -0.015923568 -235.23886 0 542800 -235.23886 -235.23886 -0.0026498373 0.00064068504 -0.0034211955 -0.0051690013 -235.23886 0 542819 -235.23886 -235.23886 0.022609291 0.027487714 0.033008214 0.0073319453 -235.23886 0 Loop time of 0.708722 on 1 procs for 1031 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.237188273 -235.238856821 -235.238856821 Force two-norm initial, final = 0.645944 0.0001003 Force max component initial, final = 0.56861 7.08338e-05 Final line search alpha, max atom move = 1 7.08338e-05 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55167 | 0.55167 | 0.55167 | 0.0 | 77.84 Neigh | 0.021701 | 0.021701 | 0.021701 | 0.0 | 3.06 Comm | 0.031341 | 0.031341 | 0.031341 | 0.0 | 4.42 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.13 Other | | 0.1029 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 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 : 542819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542819 -235.20725 -235.20725 190.70703 119.75863 120.16234 332.2001 -235.20725 0 542900 -235.21036 -235.21036 1.9291855 11.007943 7.9009651 -13.121352 -235.21036 0 543000 -235.21042 -235.21042 -22.879529 -19.419443 -14.682443 -34.536702 -235.21042 0 543100 -235.21042 -235.21042 -0.0075915968 -0.0069344788 -0.0078520121 -0.0079882995 -235.21042 0 543200 -235.21042 -235.21042 -0.020939996 -0.021769462 -0.016759629 -0.024290897 -235.21042 0 543300 -235.21042 -235.21042 -1.1400601e-05 -4.3120361e-05 0.00031568413 -0.00030676557 -235.21042 0 543397 -235.21042 -235.21042 -2.9433775e-07 -1.0787345e-05 1.2961866e-06 8.6081449e-06 -235.21042 0 Loop time of 0.485291 on 1 procs for 578 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207248849 -235.210423487 -235.210423487 Force two-norm initial, final = 0.807753 3.10098e-08 Force max component initial, final = 0.712976 2.31629e-08 Final line search alpha, max atom move = 1 2.31629e-08 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36156 | 0.36156 | 0.36156 | 0.0 | 74.50 Neigh | 0.072057 | 0.072057 | 0.072057 | 0.0 | 14.85 Comm | 0.015996 | 0.015996 | 0.015996 | 0.0 | 3.30 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.11 Other | | 0.03507 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 156 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543397 -235.18955 -235.18955 241.56796 190.20886 131.10849 403.38653 -235.18955 0 543400 -235.19008 -235.19008 -29.976245 -20.833004 -28.348008 -40.747722 -235.19008 0 543500 -235.19474 -235.19474 -4.8386478 -4.1487696 -4.2851717 -6.0820022 -235.19474 0 543600 -235.19496 -235.19496 -4.8262323 -5.8209703 -5.5830173 -3.0747093 -235.19496 0 543700 -235.19506 -235.19506 -4.4336936 -6.0222407 -4.6711155 -2.6077246 -235.19506 0 543800 -235.19507 -235.19507 -0.69363061 -0.30459465 -1.0422926 -0.73400459 -235.19507 0 543900 -235.19507 -235.19507 -0.07221359 -0.29011505 0.034699088 0.038775188 -235.19507 0 544000 -235.19507 -235.19507 -0.025710967 -0.037660837 -0.012743121 -0.026728943 -235.19507 0 544100 -235.19507 -235.19507 -0.002052349 0.030509858 -0.063460156 0.026793251 -235.19507 0 544133 -235.19507 -235.19507 -0.015087036 -0.010517377 -0.014746615 -0.019997116 -235.19507 0 Loop time of 0.403421 on 1 procs for 736 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189547056 -235.19506896 -235.19506896 Force two-norm initial, final = 1.00811 5.85727e-05 Force max component initial, final = 0.866072 4.29266e-05 Final line search alpha, max atom move = 1 4.29266e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20743 | 0.20743 | 0.20743 | 0.0 | 51.42 Neigh | 0.11985 | 0.11985 | 0.11985 | 0.0 | 29.71 Comm | 0.035887 | 0.035887 | 0.035887 | 0.0 | 8.90 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.17 Other | | 0.03942 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 470 Dangerous builds = 421 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544133 -235.19132 -235.19132 192.86965 160.46437 114.04708 304.09751 -235.19132 0 544200 -235.19345 -235.19345 0.84998354 2.1529177 2.191099 -1.794066 -235.19345 0 544300 -235.19352 -235.19352 -0.59550871 -0.54873932 -0.61670707 -0.62107973 -235.19352 0 544400 -235.19352 -235.19352 0.0017872468 -0.0075313487 0.01919901 -0.0063059213 -235.19352 0 544500 -235.19352 -235.19352 0.0026132549 -0.0061198203 0.013216057 0.0007435284 -235.19352 0 544600 -235.19352 -235.19352 0.0010442512 -0.0035444867 0.0018182543 0.0048589861 -235.19352 0 544700 -235.19352 -235.19352 0.00049837763 0.00064357933 -0.0026849495 0.003536503 -235.19352 0 544759 -235.19352 -235.19352 -0.0029138139 -0.0025795317 -0.0021214532 -0.0040404567 -235.19352 0 Loop time of 0.417783 on 1 procs for 626 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19131961 -235.193523579 -235.193523579 Force two-norm initial, final = 0.78449 1.14054e-05 Force max component initial, final = 0.653189 8.67804e-06 Final line search alpha, max atom move = 1 8.67804e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29187 | 0.29187 | 0.29187 | 0.0 | 69.86 Neigh | 0.044977 | 0.044977 | 0.044977 | 0.0 | 10.77 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 3.42 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.16 Other | | 0.0659 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 182 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 : 544759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544759 -235.19313 -235.19313 104.16183 78.570284 77.810883 156.10432 -235.19313 0 544800 -235.19344 -235.19344 -8.99353 -11.4545 -11.204135 -4.3219551 -235.19344 0 544900 -235.1935 -235.1935 -27.513805 -15.166521 -15.997586 -51.377309 -235.1935 0 545000 -235.19355 -235.19355 1.0239054 1.0136596 0.92494246 1.1331141 -235.19355 0 545100 -235.19355 -235.19355 0.081998713 -0.04100332 0.0055920834 0.28140738 -235.19355 0 545200 -235.19355 -235.19355 0.0044412153 0.0065267802 0.00081990099 0.0059769647 -235.19355 0 545225 -235.19355 -235.19355 -0.002573319 -0.0025415279 -0.0026414388 -0.0025369903 -235.19355 0 Loop time of 0.475471 on 1 procs for 466 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193126156 -235.193549483 -235.193549483 Force two-norm initial, final = 0.413086 9.92478e-06 Force max component initial, final = 0.335397 5.67607e-06 Final line search alpha, max atom move = 1 5.67607e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27203 | 0.27203 | 0.27203 | 0.0 | 57.21 Neigh | 0.12573 | 0.12573 | 0.12573 | 0.0 | 26.44 Comm | 0.033497 | 0.033497 | 0.033497 | 0.0 | 7.04 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.08 Other | | 0.04373 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 330 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545225 -235.19314 -235.19314 65.43965 48.176228 48.277588 99.865135 -235.19314 0 545300 -235.19331 -235.19331 -2.9365039 -7.4044942 -2.2741174 0.86909991 -235.19331 0 545400 -235.19331 -235.19331 -0.15441296 -0.15444111 -0.49757328 0.18877551 -235.19331 0 545500 -235.19331 -235.19331 -0.035258858 -0.037845157 0.011881453 -0.079812872 -235.19331 0 545600 -235.19331 -235.19331 0.001260158 -0.025182521 0.018706025 0.010256969 -235.19331 0 545691 -235.19331 -235.19331 -0.0046714842 0.0012726866 -0.0076429983 -0.0076441407 -235.19331 0 Loop time of 0.179772 on 1 procs for 466 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19313723 -235.193312314 -235.193312314 Force two-norm initial, final = 0.261282 2.43221e-05 Force max component initial, final = 0.214595 1.64256e-05 Final line search alpha, max atom move = 1 1.64256e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13763 | 0.13763 | 0.13763 | 0.0 | 76.56 Neigh | 0.0061533 | 0.0061533 | 0.0061533 | 0.0 | 3.42 Comm | 0.0086038 | 0.0086038 | 0.0086038 | 0.0 | 4.79 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.24 Other | | 0.02688 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545691 -235.19314 -235.19314 31.249015 23.100305 23.086003 47.560738 -235.19314 0 545700 -235.19317 -235.19317 -2.5252868 -5.0123777 -1.5926295 -0.97085324 -235.19317 0 545800 -235.19318 -235.19318 -0.054682554 0.21729449 -0.16494856 -0.21639359 -235.19318 0 545900 -235.19318 -235.19318 0.0045976576 -0.0020697751 0.0076534942 0.0082092539 -235.19318 0 545956 -235.19318 -235.19318 0.00021149267 0.00025407789 7.9432297e-05 0.00030096781 -235.19318 0 Loop time of 0.103745 on 1 procs for 265 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193140649 -235.193180514 -235.193180514 Force two-norm initial, final = 0.124675 8.69784e-07 Force max component initial, final = 0.102209 6.46779e-07 Final line search alpha, max atom move = 1 6.46779e-07 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077465 | 0.077465 | 0.077465 | 0.0 | 74.67 Neigh | 0.006181 | 0.006181 | 0.006181 | 0.0 | 5.96 Comm | 0.004777 | 0.004777 | 0.004777 | 0.0 | 4.60 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.05 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.24 Other | | 0.01502 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8420 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8420 Ave neighs/atom = 72.5862 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545956 -235.1932 -235.1932 -4.6340801 -3.4353813 -3.4301528 -7.0367061 -235.1932 0 546000 -235.1932 -235.1932 0.369035 0.47467719 0.29861088 0.33381693 -235.1932 0 546100 -235.1932 -235.1932 -0.0024644895 -0.0030555288 0.0057964855 -0.010134425 -235.1932 0 546200 -235.1932 -235.1932 -0.00035666362 0.0012133808 -0.0010208769 -0.0012624948 -235.1932 0 546300 -235.1932 -235.1932 -9.6582082e-06 -2.2947179e-05 -1.6624732e-05 1.0597287e-05 -235.1932 0 546324 -235.1932 -235.1932 1.1826779e-07 1.097208e-07 1.3092713e-07 1.1415543e-07 -235.1932 0 Loop time of 0.127024 on 1 procs for 368 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193200711 -235.193201581 -235.193201581 Force two-norm initial, final = 0.0184736 5.42802e-09 Force max component initial, final = 0.0151226 1.14365e-09 Final line search alpha, max atom move = 0.5 5.71823e-10 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1 | 0.1 | 0.1 | 0.0 | 78.73 Neigh | 0.002213 | 0.002213 | 0.002213 | 0.0 | 1.74 Comm | 0.005518 | 0.005518 | 0.005518 | 0.0 | 4.34 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.05 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.26 Other | | 0.0189 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 546324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546324 -235.1933 -235.1933 -40.360425 -30.083667 -29.938242 -61.059365 -235.1933 0 546400 -235.19337 -235.19337 3.0986093 3.3227035 3.4944774 2.4786469 -235.19337 0 546500 -235.19337 -235.19337 -0.011067463 0.13277242 -0.1601068 -0.0058679994 -235.19337 0 546600 -235.19337 -235.19337 0.050086807 0.028698753 0.065717672 0.055843995 -235.19337 0 546700 -235.19337 -235.19337 0.0012677901 0.0010990162 0.0011668262 0.0015375279 -235.19337 0 546745 -235.19337 -235.19337 -0.0075154391 -0.0072956932 -0.0065979385 -0.0086526856 -235.19337 0 Loop time of 0.172817 on 1 procs for 421 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193301527 -235.193367379 -235.193367379 Force two-norm initial, final = 0.16067 2.81983e-05 Force max component initial, final = 0.131222 1.85957e-05 Final line search alpha, max atom move = 1 1.85957e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12167 | 0.12167 | 0.12167 | 0.0 | 70.40 Neigh | 0.018947 | 0.018947 | 0.018947 | 0.0 | 10.96 Comm | 0.0083549 | 0.0083549 | 0.0083549 | 0.0 | 4.83 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.21 Other | | 0.0234 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 76 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 : 546745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546745 -235.19336 -235.19336 -73.56329 -55.147749 -54.71327 -110.82885 -235.19336 0 546800 -235.19357 -235.19357 -11.047848 -10.113383 -11.993059 -11.037103 -235.19357 0 546900 -235.19358 -235.19358 0.12750086 0.076429387 0.10192391 0.20414928 -235.19358 0 547000 -235.19358 -235.19358 -0.10877348 -0.10557889 -0.062653925 -0.15808762 -235.19358 0 547100 -235.19358 -235.19358 0.00019129978 0.0013020308 0.00022623494 -0.00095436644 -235.19358 0 547200 -235.19358 -235.19358 3.5982414e-05 7.8651898e-06 4.9089175e-05 5.0992878e-05 -235.19358 0 547300 -235.19358 -235.19358 -6.245226e-08 3.5130313e-08 -3.20625e-07 9.8137908e-08 -235.19358 0 547352 -235.19358 -235.19358 -1.3226574e-07 -1.4907385e-07 -1.248805e-07 -1.2284287e-07 -235.19358 0 Loop time of 0.242123 on 1 procs for 607 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 = -235.193363227 -235.193578295 -235.193578295 Force two-norm initial, final = 0.292305 5.01475e-10 Force max component initial, final = 0.23817 3.2032e-10 Final line search alpha, max atom move = 1 3.2032e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17575 | 0.17575 | 0.17575 | 0.0 | 72.59 Neigh | 0.018913 | 0.018913 | 0.018913 | 0.0 | 7.81 Comm | 0.012358 | 0.012358 | 0.012358 | 0.0 | 5.10 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.05 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.23 Other | | 0.03443 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 82 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 : 547352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547352 -235.19298 -235.19298 -112.06378 -86.88197 -84.41241 -164.89696 -235.19298 0 547400 -235.19323 -235.19323 -14.858513 -13.934884 -13.938922 -16.701734 -235.19323 0 547500 -235.19335 -235.19335 -2.7466081 -7.1416079 -6.7595074 5.6612909 -235.19335 0 547600 -235.19339 -235.19339 3.5812896 4.868619 4.7420479 1.133202 -235.19339 0 547700 -235.19346 -235.19346 -2.22668 -1.8617488 -3.4160684 -1.4022228 -235.19346 0 547800 -235.19347 -235.19347 -0.097929908 -0.071886273 -0.21372417 -0.0081792796 -235.19347 0 547900 -235.19347 -235.19347 -0.19213955 -0.23168844 -0.2708403 -0.073889898 -235.19347 0 548000 -235.19347 -235.19347 -0.062677494 -0.089921896 0.062617807 -0.16072839 -235.19347 0 548100 -235.19347 -235.19347 0.0011039136 0.0052748383 -0.001221458 -0.00074163969 -235.19347 0 548200 -235.19347 -235.19347 0.016778707 0.017696442 0.034354503 -0.0017148243 -235.19347 0 548300 -235.19347 -235.19347 0.026557242 0.025210362 0.022337228 0.032124137 -235.19347 0 548400 -235.19347 -235.19347 0.0017669498 0.0010766305 0.0039220029 0.00030221586 -235.19347 0 548500 -235.19347 -235.19347 -2.300168e-07 -1.6335843e-07 1.7771589e-06 -2.3038509e-06 -235.19347 0 548572 -235.19347 -235.19347 -5.8845503e-08 -8.5444782e-08 5.8358418e-09 -9.692757e-08 -235.19347 0 Loop time of 0.643643 on 1 procs for 1220 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192980159 -235.193469713 -235.193469713 Force two-norm initial, final = 0.441644 8.18901e-10 Force max component initial, final = 0.354327 2.48169e-10 Final line search alpha, max atom move = 0.5 1.24084e-10 Iterations, force evaluations = 1220 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40736 | 0.40736 | 0.40736 | 0.0 | 63.29 Neigh | 0.13869 | 0.13869 | 0.13869 | 0.0 | 21.55 Comm | 0.03092 | 0.03092 | 0.03092 | 0.0 | 4.80 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.03 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.17 Other | | 0.06535 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 604 Dangerous builds = 582 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548572 -235.19448 -235.19448 -194.78339 -165.42197 -117.27533 -301.65287 -235.19448 0 548600 -235.19532 -235.19532 -18.917138 -43.824446 -38.070948 25.143981 -235.19532 0 548700 -235.19645 -235.19645 17.578358 24.62243 22.79344 5.3192033 -235.19645 0 548800 -235.19681 -235.19681 -13.208522 -12.017257 -12.239312 -15.368997 -235.19681 0 548900 -235.19696 -235.19696 -4.2923157 -10.560445 -8.9688392 6.6523376 -235.19696 0 549000 -235.19728 -235.19728 -5.2739049 -3.5051405 -2.3893311 -9.9272431 -235.19728 0 549100 -235.1973 -235.1973 -0.021214624 -0.092792604 -0.075618651 0.10476738 -235.1973 0 549200 -235.1973 -235.1973 0.060576665 0.055878196 0.08827403 0.037577768 -235.1973 0 549300 -235.1973 -235.1973 0.086709217 0.12499 0.045590382 0.089547271 -235.1973 0 549400 -235.1973 -235.1973 0.0015120833 -0.0019462851 0.017442617 -0.010960082 -235.1973 0 549500 -235.1973 -235.1973 0.00068401139 -0.0014447525 0.0058875858 -0.0023907991 -235.1973 0 549600 -235.1973 -235.1973 0.00025388983 0.0006224951 -0.0016156779 0.0017548523 -235.1973 0 549636 -235.1973 -235.1973 0.00016350769 0.00012309297 0.00023028571 0.00013714438 -235.1973 0 Loop time of 0.654927 on 1 procs for 1064 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194482501 -235.197303239 -235.197303239 Force two-norm initial, final = 0.786608 1.10233e-06 Force max component initial, final = 0.648084 4.94436e-07 Final line search alpha, max atom move = 0.5 2.47218e-07 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36417 | 0.36417 | 0.36417 | 0.0 | 55.60 Neigh | 0.18817 | 0.18817 | 0.18817 | 0.0 | 28.73 Comm | 0.033172 | 0.033172 | 0.033172 | 0.0 | 5.07 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.04 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.16 Other | | 0.06812 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 692 Dangerous builds = 612 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549636 -235.21174 -235.21174 -240.69192 -187.18255 -139.71842 -395.1748 -235.21174 0 549700 -235.21448 -235.21448 -20.266687 -49.053379 -40.514832 28.76815 -235.21448 0 549800 -235.21582 -235.21582 18.632886 28.837115 25.85266 1.2088837 -235.21582 0 549900 -235.21625 -235.21625 -16.58003 -13.520795 -14.177774 -22.041522 -235.21625 0 550000 -235.21667 -235.21667 -12.84438 3.4073927 -0.19742918 -41.743103 -235.21667 0 550100 -235.21692 -235.21692 -3.1126275 -1.755582 -1.877934 -5.7043664 -235.21692 0 550200 -235.21695 -235.21695 -0.040937844 -0.085037336 -0.22799779 0.19022159 -235.21695 0 550300 -235.21695 -235.21695 -0.12674385 -0.13277747 -0.12380005 -0.12365402 -235.21695 0 550400 -235.21695 -235.21695 -0.12155547 -0.13490497 -0.10509862 -0.12466282 -235.21695 0 550500 -235.21695 -235.21695 -0.013639231 -0.019894581 -0.011250961 -0.0097721509 -235.21695 0 550600 -235.21695 -235.21695 -0.0042719463 0.021746967 -0.041584678 0.0070218727 -235.21695 0 550700 -235.21695 -235.21695 -8.0405896e-05 -0.0039719967 0.0037923062 -6.1527232e-05 -235.21695 0 550749 -235.21695 -235.21695 -4.5207597e-06 -0.00022506765 0.00037642559 -0.00016492022 -235.21695 0 Loop time of 1.04961 on 1 procs for 1113 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.211737251 -235.21695138 -235.21695138 Force two-norm initial, final = 0.994822 1.2676e-06 Force max component initial, final = 0.848727 8.07846e-07 Final line search alpha, max atom move = 1 8.07846e-07 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62455 | 0.62455 | 0.62455 | 0.0 | 59.50 Neigh | 0.21974 | 0.21974 | 0.21974 | 0.0 | 20.94 Comm | 0.072209 | 0.072209 | 0.072209 | 0.0 | 6.88 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.11 Other | | 0.1317 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 729 Dangerous builds = 631 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550749 -235.24413 -235.24413 -190.00411 -118.3556 -127.60085 -324.05587 -235.24413 0 550800 -235.24629 -235.24629 2.2114052 12.113438 10.249861 -15.729084 -235.24629 0 550900 -235.2467 -235.2467 9.3898423 7.7015545 7.8676263 12.600346 -235.2467 0 551000 -235.24688 -235.24688 -10.254434 -12.755255 -8.6030688 -9.4049778 -235.24688 0 551100 -235.2469 -235.2469 0.1391769 0.17527249 0.12660854 0.11564965 -235.2469 0 551200 -235.2469 -235.2469 -0.095183652 -0.039403182 -0.14367601 -0.10247177 -235.2469 0 551300 -235.2469 -235.2469 -0.01053782 0.012351531 -0.013598972 -0.030366019 -235.2469 0 551400 -235.2469 -235.2469 -0.063325155 -0.096925924 -0.046025336 -0.047024205 -235.2469 0 551500 -235.2469 -235.2469 -0.0047690859 -0.00067490761 -0.01464331 0.0010109602 -235.2469 0 551562 -235.2469 -235.2469 0.011724852 0.015519957 0.012167434 0.0074871634 -235.2469 0 Loop time of 0.513073 on 1 procs for 813 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.244131598 -235.246896317 -235.246896317 Force two-norm initial, final = 0.796207 4.7282e-05 Force max component initial, final = 0.695675 3.33011e-05 Final line search alpha, max atom move = 1 3.33011e-05 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28363 | 0.28363 | 0.28363 | 0.0 | 55.28 Neigh | 0.13828 | 0.13828 | 0.13828 | 0.0 | 26.95 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 3.62 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.13 Other | | 0.07177 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 368 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551562 -235.27441 -235.27441 -164.70829 -96.461941 -129.88529 -267.77764 -235.27441 0 551600 -235.27505 -235.27505 25.839636 35.610758 34.257069 7.651082 -235.27505 0 551700 -235.27555 -235.27555 -15.290894 -14.415087 -14.374467 -17.083128 -235.27555 0 551800 -235.2757 -235.2757 -3.4419384 -8.28794 -7.9349047 5.8970294 -235.2757 0 551900 -235.27577 -235.27577 5.0745586 6.774991 6.6018902 1.8467944 -235.27577 0 552000 -235.27596 -235.27596 1.3659657 -4.1069889 4.6851 3.5197861 -235.27596 0 552100 -235.27598 -235.27598 2.1615434 1.3445402 3.1159155 2.0241744 -235.27598 0 552200 -235.27598 -235.27598 0.015467896 -0.036596636 0.018498358 0.064501967 -235.27598 0 552264 -235.27598 -235.27598 0.0058716018 0.002457827 0.020072075 -0.0049150963 -235.27598 0 Loop time of 0.574514 on 1 procs for 702 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.27441282 -235.275977808 -235.275977808 Force two-norm initial, final = 0.675555 4.75387e-05 Force max component initial, final = 0.574668 4.30706e-05 Final line search alpha, max atom move = 1 4.30706e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26794 | 0.26794 | 0.26794 | 0.0 | 46.64 Neigh | 0.17335 | 0.17335 | 0.17335 | 0.0 | 30.17 Comm | 0.062769 | 0.062769 | 0.062769 | 0.0 | 10.93 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.12 Other | | 0.06967 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 768 Dangerous builds = 731 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552264 -235.29676 -235.29676 -159.30949 -95.959649 -136.97272 -244.99611 -235.29676 0 552300 -235.29767 -235.29767 -3.6212162 -9.6082059 -10.338368 9.082925 -235.29767 0 552400 -235.29777 -235.29777 6.762808 9.1390447 9.171924 1.9774554 -235.29777 0 552500 -235.29782 -235.29782 -6.3575167 -5.8790455 -5.8279817 -7.3655227 -235.29782 0 552600 -235.29785 -235.29785 -2.2704654 -5.585875 -5.700478 4.4749569 -235.29785 0 552700 -235.298 -235.298 0.57440057 -0.053151776 0.1492606 1.6270929 -235.298 0 552800 -235.29801 -235.29801 -0.021547265 0.023972928 0.049006385 -0.13762111 -235.29801 0 552900 -235.29801 -235.29801 -0.34026608 -0.097466731 -1.6610197 0.73768818 -235.29801 0 553000 -235.29801 -235.29801 -0.72093377 -0.65745785 -1.1057317 -0.39961178 -235.29801 0 553100 -235.29801 -235.29801 0.014044079 -0.020668356 0.056171649 0.0066289432 -235.29801 0 553200 -235.29801 -235.29801 0.028695636 0.045937093 0.023282129 0.016867686 -235.29801 0 553292 -235.29801 -235.29801 0.00044089958 0.0026825864 -0.00089570295 -0.00046418467 -235.29801 0 Loop time of 0.611618 on 1 procs for 1028 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.296761013 -235.298009292 -235.298009292 Force two-norm initial, final = 0.639395 6.38483e-06 Force max component initial, final = 0.525631 5.75239e-06 Final line search alpha, max atom move = 1 5.75239e-06 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35982 | 0.35982 | 0.35982 | 0.0 | 58.83 Neigh | 0.16497 | 0.16497 | 0.16497 | 0.0 | 26.97 Comm | 0.030354 | 0.030354 | 0.030354 | 0.0 | 4.96 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.15 Other | | 0.05533 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 776 Dangerous builds = 737 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553292 -235.31083 -235.31083 -158.34584 -100.50158 -133.75781 -240.77814 -235.31083 0 553300 -235.31105 -235.31105 46.417402 44.211041 43.148326 51.892841 -235.31105 0 553400 -235.31223 -235.31223 -0.47834533 0.15868858 -1.9931949 0.39947037 -235.31223 0 553500 -235.31226 -235.31226 -0.073794075 -0.075442199 -0.052273013 -0.093667014 -235.31226 0 553600 -235.31226 -235.31226 -0.015452323 -0.021463239 0.10072239 -0.12561612 -235.31226 0 553700 -235.31226 -235.31226 0.010376017 -0.042683263 0.041110323 0.032700991 -235.31226 0 553800 -235.31226 -235.31226 0.00028267784 -0.0036098399 0.00053795111 0.0039199223 -235.31226 0 553900 -235.31226 -235.31226 -9.9601901e-05 -0.00036200149 9.4363402e-05 -3.1167611e-05 -235.31226 0 553998 -235.31226 -235.31226 -5.9984794e-08 1.1473668e-06 -1.1484519e-06 -1.7886932e-07 -235.31226 0 Loop time of 0.540947 on 1 procs for 706 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.310829502 -235.312262009 -235.312262009 Force two-norm initial, final = 0.631842 6.51377e-08 Force max component initial, final = 0.516438 1.31091e-08 Final line search alpha, max atom move = 0.5 6.55455e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33344 | 0.33344 | 0.33344 | 0.0 | 61.64 Neigh | 0.066522 | 0.066522 | 0.066522 | 0.0 | 12.30 Comm | 0.056395 | 0.056395 | 0.056395 | 0.0 | 10.43 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.11 Other | | 0.0839 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553998 -235.31951 -235.31951 -150.70078 -94.026563 -117.36431 -240.71147 -235.31951 0 554000 -235.31964 -235.31964 58.639299 90.813746 76.461708 8.6424452 -235.31964 0 554100 -235.32057 -235.32057 -22.839082 -20.878955 -20.606375 -27.031916 -235.32057 0 554200 -235.32093 -235.32093 -6.3915734 -13.949259 -15.502984 10.277523 -235.32093 0 554300 -235.3211 -235.3211 8.5937686 11.390345 11.989877 2.4010831 -235.3211 0 554400 -235.32148 -235.32148 -2.6755115 -6.1714729 -6.9789116 5.12385 -235.32148 0 554500 -235.32157 -235.32157 -0.95676563 1.2107651 -3.1319256 -0.94913633 -235.32157 0 554600 -235.32158 -235.32158 -0.037806813 0.13203238 0.053719236 -0.29917206 -235.32158 0 554700 -235.32158 -235.32158 0.0091789148 0.0085932416 0.0079358455 0.011007657 -235.32158 0 554800 -235.32158 -235.32158 -0.010864539 -0.013119922 -0.015721192 -0.0037525022 -235.32158 0 554900 -235.32158 -235.32158 0.015741551 0.015869333 0.016372355 0.014982966 -235.32158 0 554925 -235.32158 -235.32158 -0.0010967507 -0.0019542768 -0.0022065787 0.00087060345 -235.32158 0 Loop time of 0.967297 on 1 procs for 927 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319513634 -235.321576462 -235.321576462 Force two-norm initial, final = 0.612358 7.04043e-06 Force max component initial, final = 0.516136 4.72993e-06 Final line search alpha, max atom move = 1 4.72993e-06 Iterations, force evaluations = 927 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48695 | 0.48695 | 0.48695 | 0.0 | 50.34 Neigh | 0.3467 | 0.3467 | 0.3467 | 0.0 | 35.84 Comm | 0.055891 | 0.055891 | 0.055891 | 0.0 | 5.78 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.08 Other | | 0.07679 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 748 Dangerous builds = 660 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554925 -235.32733 -235.32733 -140.38469 -74.86163 -103.07247 -243.21997 -235.32733 0 555000 -235.33085 -235.33085 6.6102231 8.8744941 10.216455 0.73972054 -235.33085 0 555100 -235.3309 -235.3309 -5.9114837 -5.5017773 -5.3118633 -6.9208107 -235.3309 0 555200 -235.33093 -235.33093 -1.80234 -4.2206972 -5.608684 4.4223613 -235.33093 0 555300 -235.331 -235.331 8.0656699 -4.5401223 -11.723464 40.460596 -235.331 0 555400 -235.33131 -235.33131 -2.2628855 -2.4408417 -5.1407188 0.79290399 -235.33131 0 555500 -235.33132 -235.33132 -3.8121246 -3.9640668 -5.0772598 -2.3950473 -235.33132 0 555600 -235.33133 -235.33133 -0.086850469 -0.11054157 -0.53995526 0.38994542 -235.33133 0 555700 -235.33133 -235.33133 -0.0067050398 -0.02065985 -0.0073002091 0.0078449395 -235.33133 0 555730 -235.33133 -235.33133 -0.016718377 -0.013872308 -0.01749267 -0.018790152 -235.33133 0 Loop time of 0.905487 on 1 procs for 805 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.327327711 -235.331326854 -235.331326854 Force two-norm initial, final = 0.59414 6.80147e-05 Force max component initial, final = 0.521328 4.02852e-05 Final line search alpha, max atom move = 1 4.02852e-05 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39416 | 0.39416 | 0.39416 | 0.0 | 43.53 Neigh | 0.34317 | 0.34317 | 0.34317 | 0.0 | 37.90 Comm | 0.054811 | 0.054811 | 0.054811 | 0.0 | 6.05 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.08 Other | | 0.1125 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 704 Dangerous builds = 601 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555730 -235.34335 -235.34335 -113.29297 -63.284775 -74.535165 -202.05896 -235.34335 0 555800 -235.34633 -235.34633 -1.0611621 -0.58574406 0.56306004 -3.1608023 -235.34633 0 555900 -235.34641 -235.34641 -1.6629329 -0.55274995 -2.212898 -2.2231507 -235.34641 0 556000 -235.34644 -235.34644 0.62405584 -0.65686874 1.3337804 1.1952559 -235.34644 0 556100 -235.34644 -235.34644 -0.083439073 -0.19794681 0.23788353 -0.29025394 -235.34644 0 556200 -235.34644 -235.34644 -0.07539454 -0.096042436 -0.091550927 -0.038590259 -235.34644 0 556300 -235.34644 -235.34644 -0.010072693 -0.011577212 -0.00036036216 -0.018280504 -235.34644 0 556400 -235.34644 -235.34644 -0.0010070533 0.0019010636 -0.0068789861 0.0019567626 -235.34644 0 556491 -235.34644 -235.34644 1.5437079e-06 1.3998879e-06 1.6602044e-06 1.5710313e-06 -235.34644 0 Loop time of 0.607662 on 1 procs for 761 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.343345725 -235.346441263 -235.346441263 Force two-norm initial, final = 0.489666 1.47283e-08 Force max component initial, final = 0.43287 4.38999e-09 Final line search alpha, max atom move = 1 4.38999e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42521 | 0.42521 | 0.42521 | 0.0 | 69.98 Neigh | 0.08434 | 0.08434 | 0.08434 | 0.0 | 13.88 Comm | 0.015095 | 0.015095 | 0.015095 | 0.0 | 2.48 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.08226 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 188 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556491 -235.35499 -235.35499 10.096309 14.454442 14.396717 1.4377679 -235.35499 0 556500 -235.35508 -235.35508 -7.0211441 -5.822243 -8.0207602 -7.2204292 -235.35508 0 556600 -235.35508 -235.35508 -0.025236944 -0.081403469 0.076548746 -0.070856109 -235.35508 0 556700 -235.35508 -235.35508 -0.0078891146 -0.013416241 -0.022241764 0.011990661 -235.35508 0 556800 -235.35508 -235.35508 -0.019994501 -0.022095716 -0.025120317 -0.012767471 -235.35508 0 556900 -235.35508 -235.35508 0.0039228511 0.0055932096 0.0031902231 0.0029851208 -235.35508 0 557000 -235.35508 -235.35508 1.266784e-05 2.7839972e-05 -2.4630791e-07 1.0409854e-05 -235.35508 0 557100 -235.35508 -235.35508 1.080787e-06 5.0946295e-07 1.6212594e-06 1.1116385e-06 -235.35508 0 557200 -235.35508 -235.35508 -5.058901e-08 -1.6062518e-07 9.6004649e-08 -8.7146504e-08 -235.35508 0 557221 -235.35508 -235.35508 2.0317547e-09 -1.9845041e-08 -1.2469803e-08 3.8410109e-08 -235.35508 0 Loop time of 0.46205 on 1 procs for 730 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.354987888 -235.355082677 -235.355082677 Force two-norm initial, final = 0.0493244 1.03797e-10 Force max component initial, final = 0.0309538 8.2257e-11 Final line search alpha, max atom move = 1 8.2257e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32586 | 0.32586 | 0.32586 | 0.0 | 70.52 Neigh | 0.0033998 | 0.0033998 | 0.0033998 | 0.0 | 0.74 Comm | 0.038113 | 0.038113 | 0.038113 | 0.0 | 8.25 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.12 Other | | 0.094 | | | 20.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 18 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 : 557221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557221 -235.35197 -235.35197 110.21408 72.992741 73.382846 184.26664 -235.35197 0 557300 -235.35293 -235.35293 8.3597053 9.7465589 10.522665 4.8098919 -235.35293 0 557400 -235.35299 -235.35299 -6.1647744 -5.2573561 -4.6950894 -8.5418777 -235.35299 0 557500 -235.35302 -235.35302 -1.1480066 -3.0933058 -4.2232688 3.8725549 -235.35302 0 557600 -235.35316 -235.35316 2.7087382 6.4858274 3.3109734 -1.6705862 -235.35316 0 557700 -235.35316 -235.35316 1.0321689 1.1591792 0.54792103 1.3894063 -235.35316 0 557800 -235.35317 -235.35317 0.11240064 0.16483075 0.016719439 0.15565174 -235.35317 0 557900 -235.35317 -235.35317 0.037981553 0.036171373 0.020985521 0.056787765 -235.35317 0 558000 -235.35317 -235.35317 -0.0058538822 0.035643135 -0.003280631 -0.049924151 -235.35317 0 558100 -235.35317 -235.35317 -0.0026349436 -0.0091748467 0.0053731846 -0.0041031686 -235.35317 0 558200 -235.35317 -235.35317 -0.0014869352 -0.00040754655 -0.00075643932 -0.0032968198 -235.35317 0 558300 -235.35317 -235.35317 -1.0518115e-05 -0.00014365254 3.4082335e-05 7.8015862e-05 -235.35317 0 558333 -235.35317 -235.35317 -1.6905105e-05 -8.1103173e-06 -6.3619875e-05 2.1014876e-05 -235.35317 0 Loop time of 0.563885 on 1 procs for 1112 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.351966027 -235.353165543 -235.353165543 Force two-norm initial, final = 0.456732 4.908e-07 Force max component initial, final = 0.394604 1.36268e-07 Final line search alpha, max atom move = 0.5 6.8134e-08 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32089 | 0.32089 | 0.32089 | 0.0 | 56.91 Neigh | 0.1569 | 0.1569 | 0.1569 | 0.0 | 27.82 Comm | 0.026366 | 0.026366 | 0.026366 | 0.0 | 4.68 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.16 Other | | 0.05862 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 531 Dangerous builds = 470 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558333 -235.34416 -235.34416 174.98296 116.13782 107.7376 301.07346 -235.34416 0 558400 -235.34719 -235.34719 10.356117 12.248858 13.033573 5.7859181 -235.34719 0 558500 -235.34745 -235.34745 13.107892 17.694019 19.755236 1.8744216 -235.34745 0 558600 -235.34761 -235.34761 0.24729107 0.23076061 0.22968949 0.28142312 -235.34761 0 558700 -235.34762 -235.34762 0.10871746 -0.79660377 1.8117458 -0.68898964 -235.34762 0 558800 -235.34762 -235.34762 0.068831871 0.13819346 0.025913482 0.042388673 -235.34762 0 558900 -235.34762 -235.34762 1.4936897 1.2467335 1.5203122 1.7140233 -235.34762 0 559000 -235.34762 -235.34762 0.0081805759 0.010408951 0.014682974 -0.00055019724 -235.34762 0 559100 -235.34762 -235.34762 -0.0095764131 -0.0049249697 -0.013650349 -0.01015392 -235.34762 0 559200 -235.34762 -235.34762 -0.001077561 -0.00045398547 0.0016707407 -0.0044494382 -235.34762 0 559271 -235.34762 -235.34762 0.010949614 0.0095360608 0.0091648322 0.014147949 -235.34762 0 Loop time of 0.752889 on 1 procs for 938 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.344156252 -235.347621897 -235.347621897 Force two-norm initial, final = 0.737331 4.35648e-05 Force max component initial, final = 0.644917 3.03024e-05 Final line search alpha, max atom move = 1 3.03024e-05 Iterations, force evaluations = 938 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47778 | 0.47778 | 0.47778 | 0.0 | 63.46 Neigh | 0.16226 | 0.16226 | 0.16226 | 0.0 | 21.55 Comm | 0.021754 | 0.021754 | 0.021754 | 0.0 | 2.89 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.11 Other | | 0.09013 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 402 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559271 -235.33752 -235.33752 164.42761 108.84585 107.49358 276.94339 -235.33752 0 559300 -235.3395 -235.3395 -9.0847839 1.2730409 6.0834764 -34.610869 -235.3395 0 559400 -235.33977 -235.33977 2.8806929 2.493249 3.1964727 2.9523571 -235.33977 0 559500 -235.33979 -235.33979 -0.010627344 -0.051982892 -0.032127157 0.052228017 -235.33979 0 559600 -235.33979 -235.33979 0.0044988295 0.00083549485 0.054737793 -0.0420768 -235.33979 0 559700 -235.33979 -235.33979 -0.020513953 0.0014963734 -0.048219157 -0.014819075 -235.33979 0 559800 -235.33979 -235.33979 -0.0082080509 -0.0020120991 0.016011632 -0.038623686 -235.33979 0 559843 -235.33979 -235.33979 0.0042152584 -0.0055761588 0.0045123735 0.013709561 -235.33979 0 Loop time of 0.230133 on 1 procs for 572 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.337521361 -235.339794738 -235.339794738 Force two-norm initial, final = 0.684501 3.61714e-05 Force max component initial, final = 0.593481 2.93775e-05 Final line search alpha, max atom move = 1 2.93775e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15571 | 0.15571 | 0.15571 | 0.0 | 67.66 Neigh | 0.033042 | 0.033042 | 0.033042 | 0.0 | 14.36 Comm | 0.011325 | 0.011325 | 0.011325 | 0.0 | 4.92 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.22 Other | | 0.02944 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 150 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559843 -235.32385 -235.32385 128.41091 68.547238 97.118179 219.56733 -235.32385 0 559900 -235.32494 -235.32494 -22.689826 -24.657056 -20.519357 -22.893065 -235.32494 0 560000 -235.325 -235.325 -0.10727294 0.070300084 -0.12831985 -0.26379907 -235.325 0 560100 -235.325 -235.325 -0.38291229 -0.34933251 0.044355904 -0.84376027 -235.325 0 560200 -235.325 -235.325 -0.02903174 0.017833332 -0.10488191 -4.6641689e-05 -235.325 0 560300 -235.325 -235.325 -0.058919073 -0.087774107 -0.03108196 -0.057901152 -235.325 0 560400 -235.325 -235.325 -0.037981629 -0.063419041 -0.014366885 -0.03615896 -235.325 0 560500 -235.325 -235.325 -0.013473987 0.0083724279 -0.034608234 -0.014186156 -235.325 0 560600 -235.325 -235.325 0.0076676208 0.019676791 -0.0065091124 0.0098351832 -235.325 0 560700 -235.325 -235.325 0.00025979463 0.00030732163 0.00010960937 0.0003624529 -235.325 0 560800 -235.325 -235.325 1.1272482e-06 -7.0397966e-06 5.1798417e-06 5.2416993e-06 -235.325 0 560900 -235.325 -235.325 -5.0263359e-07 -5.0486935e-07 -5.0203491e-07 -5.0099649e-07 -235.325 0 560918 -235.325 -235.325 -1.1854284e-07 1.148416e-06 -1.2660908e-06 -2.3795364e-07 -235.325 0 Loop time of 0.632393 on 1 procs for 1075 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.323845741 -235.324997687 -235.324997687 Force two-norm initial, final = 0.539517 3.74146e-09 Force max component initial, final = 0.470693 2.71441e-09 Final line search alpha, max atom move = 1 2.71441e-09 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44996 | 0.44996 | 0.44996 | 0.0 | 71.15 Neigh | 0.020807 | 0.020807 | 0.020807 | 0.0 | 3.29 Comm | 0.028809 | 0.028809 | 0.028809 | 0.0 | 4.56 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.03 Modify | 0.013622 | 0.013622 | 0.013622 | 0.0 | 2.15 Other | | 0.119 | | | 18.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 93 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 : 560918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560918 -235.3002 -235.3002 102.58307 33.284446 83.336052 191.12871 -235.3002 0 561000 -235.30104 -235.30104 0.30550215 0.37273498 -0.41043034 0.95420181 -235.30104 0 561100 -235.30106 -235.30106 0.2159799 1.0542394 0.19204822 -0.59834798 -235.30106 0 561200 -235.30106 -235.30106 0.1948776 0.15064471 0.20097941 0.23300869 -235.30106 0 561300 -235.30106 -235.30106 0.14583801 0.1248949 0.13249664 0.18012249 -235.30106 0 561400 -235.30106 -235.30106 -0.0152833 -0.022446808 -0.033093945 0.0096908522 -235.30106 0 561500 -235.30106 -235.30106 -0.0064575749 0.0026067985 -0.0063445215 -0.015635002 -235.30106 0 561600 -235.30106 -235.30106 0.003074841 0.0074678585 0.0062697883 -0.0045131237 -235.30106 0 561700 -235.30106 -235.30106 -0.00095495005 -0.0013587201 -0.00072639025 -0.00077973978 -235.30106 0 561756 -235.30106 -235.30106 -0.0007186809 -0.00087380397 -0.00080222128 -0.00048001745 -235.30106 0 Loop time of 0.651534 on 1 procs for 838 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300197767 -235.30106073 -235.30106073 Force two-norm initial, final = 0.456805 2.7815e-06 Force max component initial, final = 0.409833 1.87459e-06 Final line search alpha, max atom move = 1 1.87459e-06 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41931 | 0.41931 | 0.41931 | 0.0 | 64.36 Neigh | 0.07762 | 0.07762 | 0.07762 | 0.0 | 11.91 Comm | 0.038926 | 0.038926 | 0.038926 | 0.0 | 5.97 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.11 Other | | 0.1148 | | | 17.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 106 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 : 561756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561756 -235.26945 -235.26945 93.347364 16.695896 65.969925 197.37627 -235.26945 0 561800 -235.27043 -235.27043 -3.5000396 -2.2084304 -2.388565 -5.9031235 -235.27043 0 561900 -235.2705 -235.2705 0.97739951 0.91799319 1.8926801 0.12152526 -235.2705 0 562000 -235.27051 -235.27051 -0.16103438 -0.26301162 -0.14922241 -0.070869102 -235.27051 0 562100 -235.27051 -235.27051 -0.20623423 -0.25079548 -0.14501877 -0.22288845 -235.27051 0 562200 -235.27051 -235.27051 -0.053328098 -0.055653617 -0.041780677 -0.062550001 -235.27051 0 562300 -235.27051 -235.27051 -5.0639487e-06 5.5947833e-06 2.2458689e-05 -4.3245318e-05 -235.27051 0 562400 -235.27051 -235.27051 4.3930375e-06 7.2058867e-06 6.0977113e-06 -1.2448541e-07 -235.27051 0 562498 -235.27051 -235.27051 3.0754937e-08 7.7764699e-08 3.8357394e-08 -2.3857283e-08 -235.27051 0 Loop time of 0.69503 on 1 procs for 742 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.269447249 -235.27050826 -235.27050826 Force two-norm initial, final = 0.453291 2.81806e-10 Force max component initial, final = 0.423312 1.66858e-10 Final line search alpha, max atom move = 0.5 8.34288e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48624 | 0.48624 | 0.48624 | 0.0 | 69.96 Neigh | 0.090956 | 0.090956 | 0.090956 | 0.0 | 13.09 Comm | 0.036442 | 0.036442 | 0.036442 | 0.0 | 5.24 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.11 Other | | 0.08047 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 122 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 : 562498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562498 -235.23923 -235.23923 127.10361 63.447265 63.725456 254.13811 -235.23923 0 562500 -235.23947 -235.23947 27.232925 27.458327 24.266732 29.973717 -235.23947 0 562600 -235.24124 -235.24124 -2.3603481 -6.8714692 -5.8743996 5.6648245 -235.24124 0 562700 -235.24137 -235.24137 -11.88286 -20.954447 -19.990158 5.2960245 -235.24137 0 562800 -235.24143 -235.24143 -0.35695631 -3.7899398 -0.18324133 2.9023122 -235.24143 0 562900 -235.24144 -235.24144 -0.26684388 -0.28660842 -0.28069942 -0.2332238 -235.24144 0 563000 -235.24144 -235.24144 -0.020870264 0.013866832 -0.073885801 -0.0025918244 -235.24144 0 563100 -235.24144 -235.24144 -0.0047494506 0.0090526518 -0.015759273 -0.0075417309 -235.24144 0 563200 -235.24144 -235.24144 -0.0062775941 -0.0072328558 0.00049019966 -0.012090126 -235.24144 0 563300 -235.24144 -235.24144 4.0832412e-05 -0.00065498322 0.00040647815 0.00037100231 -235.24144 0 Loop time of 0.51656 on 1 procs for 802 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.239230713 -235.241438227 -235.241438227 Force two-norm initial, final = 0.587105 2.03105e-06 Force max component initial, final = 0.545142 1.40533e-06 Final line search alpha, max atom move = 1 1.40533e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26597 | 0.26597 | 0.26597 | 0.0 | 51.49 Neigh | 0.15592 | 0.15592 | 0.15592 | 0.0 | 30.19 Comm | 0.043378 | 0.043378 | 0.043378 | 0.0 | 8.40 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.15 Other | | 0.05035 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 400 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563300 -235.22128 -235.22128 155.69876 124.75388 50.367016 291.9754 -235.22128 0 563400 -235.22484 -235.22484 -0.52443069 0.039681633 -0.082709216 -1.5302645 -235.22484 0 563500 -235.22489 -235.22489 -0.7057986 -0.99875572 -0.64029995 -0.47834015 -235.22489 0 563600 -235.2249 -235.2249 -0.0181315 0.1020531 -0.2015771 0.045129499 -235.2249 0 563700 -235.2249 -235.2249 -0.023154505 0.026927729 0.053319047 -0.14971029 -235.2249 0 563800 -235.2249 -235.2249 -0.0055284259 -0.0098445728 -0.0029128486 -0.0038278563 -235.2249 0 563854 -235.2249 -235.2249 -0.0012833774 -0.0034711008 0.0035441002 -0.0039231315 -235.2249 0 Loop time of 0.400731 on 1 procs for 554 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221279722 -235.224896101 -235.224896101 Force two-norm initial, final = 0.701058 1.43701e-05 Force max component initial, final = 0.626468 8.41664e-06 Final line search alpha, max atom move = 1 8.41664e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29596 | 0.29596 | 0.29596 | 0.0 | 73.85 Neigh | 0.049892 | 0.049892 | 0.049892 | 0.0 | 12.45 Comm | 0.011624 | 0.011624 | 0.011624 | 0.0 | 2.90 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.12 Other | | 0.0427 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 166 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 : 563854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563854 -235.2209 -235.2209 94.576638 82.980232 27.730256 173.01943 -235.2209 0 563900 -235.2219 -235.2219 -0.92815836 2.8798109 3.649582 -9.313868 -235.2219 0 564000 -235.22197 -235.22197 0.015639516 -0.12723492 0.12721573 0.046937735 -235.22197 0 564100 -235.22198 -235.22198 0.24516531 -0.16052645 0.42735229 0.46867009 -235.22198 0 564200 -235.22198 -235.22198 -0.21014186 -0.23055311 0.0033880282 -0.40326051 -235.22198 0 564300 -235.22198 -235.22198 -0.0085117252 -0.0067441799 -0.011794308 -0.0069966878 -235.22198 0 564355 -235.22198 -235.22198 0.003223404 0.0021007472 0.0012895822 0.0062798827 -235.22198 0 Loop time of 0.435375 on 1 procs for 501 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.220903778 -235.221978092 -235.221978092 Force two-norm initial, final = 0.422413 1.48693e-05 Force max component initial, final = 0.371358 1.34776e-05 Final line search alpha, max atom move = 1 1.34776e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27572 | 0.27572 | 0.27572 | 0.0 | 63.33 Neigh | 0.10205 | 0.10205 | 0.10205 | 0.0 | 23.44 Comm | 0.011668 | 0.011668 | 0.011668 | 0.0 | 2.68 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.12 Other | | 0.04534 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 140 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 : 564355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564355 -235.22122 -235.22122 24.689608 12.964756 12.062612 49.041456 -235.22122 0 564400 -235.22128 -235.22128 -0.94171544 -2.2070363 -0.34283652 -0.27527349 -235.22128 0 564500 -235.22129 -235.22129 -0.013105851 -0.028825726 0.098376391 -0.10886822 -235.22129 0 564600 -235.22129 -235.22129 0.00012286397 -0.0088068156 0.04700132 -0.037825913 -235.22129 0 564700 -235.22129 -235.22129 -0.052769068 -0.053121824 -0.062651799 -0.042533582 -235.22129 0 564800 -235.22129 -235.22129 9.3621104e-06 -7.3980119e-06 5.320088e-06 3.0164255e-05 -235.22129 0 564900 -235.22129 -235.22129 2.5479769e-08 3.6545738e-08 4.2113267e-08 -2.2196991e-09 -235.22129 0 564998 -235.22129 -235.22129 1.9857154e-08 1.929179e-08 2.1586039e-08 1.8693632e-08 -235.22129 0 Loop time of 0.250493 on 1 procs for 643 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221219113 -235.221286402 -235.221286402 Force two-norm initial, final = 0.113223 7.56171e-11 Force max component initial, final = 0.105276 4.63411e-11 Final line search alpha, max atom move = 1 4.63411e-11 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19154 | 0.19154 | 0.19154 | 0.0 | 76.47 Neigh | 0.010312 | 0.010312 | 0.010312 | 0.0 | 4.12 Comm | 0.011181 | 0.011181 | 0.011181 | 0.0 | 4.46 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.26 Other | | 0.03671 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564998 -235.2211 -235.2211 6.3834679 3.4182631 3.1687099 12.563431 -235.2211 0 565000 -235.2211 -235.2211 1.2563449 1.1196277 1.1470187 1.5023882 -235.2211 0 565100 -235.22111 -235.22111 -0.081035166 -0.097488906 -0.15955747 0.013940878 -235.22111 0 565200 -235.22111 -235.22111 -0.021444756 0.025680936 -0.018665368 -0.071349835 -235.22111 0 565300 -235.22111 -235.22111 -0.0058784512 0.0012325541 -0.017152608 -0.0017153 -235.22111 0 565400 -235.22111 -235.22111 0.00029740967 0.0021570761 0.0002261703 -0.0014910173 -235.22111 0 565414 -235.22111 -235.22111 0.00036784775 0.00016194028 0.0016351145 -0.00069351153 -235.22111 0 Loop time of 0.156547 on 1 procs for 416 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221103626 -235.221108047 -235.221108047 Force two-norm initial, final = 0.029096 4.81021e-06 Force max component initial, final = 0.0269707 3.51025e-06 Final line search alpha, max atom move = 1 3.51025e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12266 | 0.12266 | 0.12266 | 0.0 | 78.35 Neigh | 0.0028071 | 0.0028071 | 0.0028071 | 0.0 | 1.79 Comm | 0.0068457 | 0.0068457 | 0.0068457 | 0.0 | 4.37 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.06 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.25 Other | | 0.02376 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565414 -235.22144 -235.22144 -12.078584 -6.4685192 -5.8864545 -23.88078 -235.22144 0 565500 -235.22145 -235.22145 0.060386034 0.048516743 -0.1166414 0.24928276 -235.22145 0 565600 -235.22145 -235.22145 0.028021046 0.017671672 0.020514816 0.045876649 -235.22145 0 565700 -235.22145 -235.22145 -0.0018883937 0.0058843568 -0.0014382132 -0.010111325 -235.22145 0 565800 -235.22145 -235.22145 -0.0001661383 -0.0039000437 0.0037810997 -0.00037947086 -235.22145 0 565900 -235.22145 -235.22145 -0.00019752465 -0.0014312268 0.00063654227 0.00020211059 -235.22145 0 566000 -235.22145 -235.22145 0.00012500423 -7.3137576e-05 0.00031877808 0.00012937218 -235.22145 0 566100 -235.22145 -235.22145 -4.6915298e-05 -4.6099766e-05 -4.909707e-05 -4.5549056e-05 -235.22145 0 566104 -235.22145 -235.22145 -7.6529997e-06 -6.3058181e-06 -1.2653251e-05 -3.9999301e-06 -235.22145 0 Loop time of 0.398446 on 1 procs for 690 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221437102 -235.221453293 -235.221453293 Force two-norm initial, final = 0.0552161 3.26448e-08 Force max component initial, final = 0.0512669 2.7163e-08 Final line search alpha, max atom move = 1 2.7163e-08 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33248 | 0.33248 | 0.33248 | 0.0 | 83.44 Neigh | 0.0041335 | 0.0041335 | 0.0041335 | 0.0 | 1.04 Comm | 0.010335 | 0.010335 | 0.010335 | 0.0 | 2.59 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.16 Other | | 0.05073 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 22 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 : 566104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566104 -235.2222 -235.2222 -29.476291 -16.039417 -13.753852 -58.635602 -235.2222 0 566200 -235.22228 -235.22228 -1.7104353 0.30184454 0.65375198 -6.0869024 -235.22228 0 566300 -235.22231 -235.22231 0.1702048 0.013580526 -0.14905586 0.64608974 -235.22231 0 566400 -235.22231 -235.22231 -0.12469982 -0.11359678 -0.06509828 -0.19540441 -235.22231 0 566500 -235.22231 -235.22231 -0.0010716893 -0.01002957 0.014756705 -0.0079422026 -235.22231 0 566600 -235.22231 -235.22231 -0.00077533602 -0.00080904646 -0.0011124735 -0.00040448812 -235.22231 0 566639 -235.22231 -235.22231 7.7661426e-05 7.6491381e-05 7.9225591e-05 7.7267304e-05 -235.22231 0 Loop time of 0.28511 on 1 procs for 535 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.222203855 -235.222306917 -235.222306917 Force two-norm initial, final = 0.135321 3.0243e-07 Force max component initial, final = 0.125876 1.70064e-07 Final line search alpha, max atom move = 1 1.70064e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15049 | 0.15049 | 0.15049 | 0.0 | 52.78 Neigh | 0.08919 | 0.08919 | 0.08919 | 0.0 | 31.28 Comm | 0.014448 | 0.014448 | 0.014448 | 0.0 | 5.07 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.17 Other | | 0.0304 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 250 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566639 -235.22644 -235.22644 -104.2223 -95.593641 -25.207977 -191.86529 -235.22644 0 566700 -235.22822 -235.22822 -6.5381882 -11.843643 -11.039972 3.2690509 -235.22822 0 566800 -235.22829 -235.22829 -1.0465175 -0.10810174 -1.2865997 -1.744851 -235.22829 0 566900 -235.22829 -235.22829 0.42978987 0.51430594 0.2614683 0.51359539 -235.22829 0 567000 -235.22829 -235.22829 0.074132905 0.061121276 0.08962436 0.071653079 -235.22829 0 567100 -235.22829 -235.22829 0.001576701 -0.0015182893 0.0061179801 0.00013041224 -235.22829 0 567200 -235.22829 -235.22829 0.00083708602 0.0028998435 -0.0021467847 0.0017581992 -235.22829 0 567300 -235.22829 -235.22829 0.0012497394 0.00024379051 0.0024043529 0.0011010747 -235.22829 0 567400 -235.22829 -235.22829 -2.034438e-05 -0.00050813443 -0.00016091508 0.00060801638 -235.22829 0 567500 -235.22829 -235.22829 0.00010855045 6.8573841e-05 3.3885312e-05 0.00022319219 -235.22829 0 567600 -235.22829 -235.22829 8.2401718e-06 9.1228016e-06 1.0310416e-05 5.2872977e-06 -235.22829 0 567636 -235.22829 -235.22829 6.9023718e-07 -1.6782711e-06 -3.2309111e-06 6.9798938e-06 -235.22829 0 Loop time of 0.430753 on 1 procs for 997 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 = -235.226441313 -235.228291653 -235.228291653 Force two-norm initial, final = 0.470236 1.74931e-08 Force max component initial, final = 0.411865 1.49847e-08 Final line search alpha, max atom move = 1 1.49847e-08 Iterations, force evaluations = 997 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31516 | 0.31516 | 0.31516 | 0.0 | 73.16 Neigh | 0.034586 | 0.034586 | 0.034586 | 0.0 | 8.03 Comm | 0.019994 | 0.019994 | 0.019994 | 0.0 | 4.64 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.04 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.24 Other | | 0.0598 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 139 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 : 567636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567636 -235.24641 -235.24641 -146.69602 -120.00478 -42.366101 -277.71719 -235.24641 0 567700 -235.24872 -235.24872 -31.521693 -28.700955 -29.016295 -36.847829 -235.24872 0 567800 -235.24936 -235.24936 -7.6910122 -17.274657 -15.241186 9.4428065 -235.24936 0 567900 -235.24954 -235.24954 7.0180621 8.997065 8.538438 3.5186832 -235.24954 0 568000 -235.24962 -235.24962 -4.7783337 -3.2138639 -3.5258783 -7.5952588 -235.24962 0 568100 -235.24983 -235.24983 0.34035529 -0.39417356 -0.37952191 1.7947613 -235.24983 0 568200 -235.24987 -235.24987 -0.12823303 -0.17002669 0.10362185 -0.31829426 -235.24987 0 568300 -235.24987 -235.24987 0.0071165579 0.10211138 -0.11729747 0.036535767 -235.24987 0 568400 -235.24987 -235.24987 0.0066634527 0.010779574 0.0032657293 0.005945055 -235.24987 0 568500 -235.24987 -235.24987 0.0077441132 0.0010279976 0.017014758 0.0051895842 -235.24987 0 568580 -235.24987 -235.24987 0.0027642255 0.0015865694 0.0032549217 0.0034511854 -235.24987 0 Loop time of 1.06082 on 1 procs for 944 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.246414457 -235.249869453 -235.249869453 Force two-norm initial, final = 0.665824 1.84148e-05 Force max component initial, final = 0.596014 7.4075e-06 Final line search alpha, max atom move = 1 7.4075e-06 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5596 | 0.5596 | 0.5596 | 0.0 | 52.75 Neigh | 0.39817 | 0.39817 | 0.39817 | 0.0 | 37.53 Comm | 0.047294 | 0.047294 | 0.047294 | 0.0 | 4.46 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.09 Other | | 0.05466 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 757 Dangerous builds = 665 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568580 -235.27879 -235.27879 -113.06261 -55.000726 -54.446062 -229.74104 -235.27879 0 568600 -235.27956 -235.27956 -37.300358 -45.777178 -44.433703 -21.690193 -235.27956 0 568700 -235.28053 -235.28053 -6.972479 -19.402418 -11.802166 10.287146 -235.28053 0 568800 -235.28056 -235.28056 -0.32636333 -0.097142008 -0.66179585 -0.22015213 -235.28056 0 568900 -235.28056 -235.28056 0.0099472325 -0.14220969 0.091248686 0.0808027 -235.28056 0 569000 -235.28056 -235.28056 0.076498698 0.1085568 0.070984143 0.049955152 -235.28056 0 569100 -235.28056 -235.28056 -1.7007337e-05 0.00054745262 0.00020734472 -0.00080581935 -235.28056 0 569200 -235.28056 -235.28056 -1.4645548e-05 -1.4575697e-05 -1.5114875e-05 -1.4246073e-05 -235.28056 0 569300 -235.28056 -235.28056 1.9838515e-07 1.2609626e-07 1.4411735e-07 3.2494184e-07 -235.28056 0 569400 -235.28056 -235.28056 5.5103221e-08 7.5328214e-08 3.6060561e-08 5.3920887e-08 -235.28056 0 569423 -235.28056 -235.28056 -8.646042e-10 -4.6702995e-10 -4.1081158e-10 -1.7159711e-09 -235.28056 0 Loop time of 0.347807 on 1 procs for 843 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.278790206 -235.280556135 -235.280556135 Force two-norm initial, final = 0.527567 6.19576e-12 Force max component initial, final = 0.49289 3.68208e-12 Final line search alpha, max atom move = 1 3.68208e-12 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24187 | 0.24187 | 0.24187 | 0.0 | 69.54 Neigh | 0.03631 | 0.03631 | 0.03631 | 0.0 | 10.44 Comm | 0.02787 | 0.02787 | 0.02787 | 0.0 | 8.01 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.04 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.20 Other | | 0.04092 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 180 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569423 -235.30878 -235.30878 -89.164311 -22.865228 -63.728774 -180.89893 -235.30878 0 569500 -235.30937 -235.30937 -16.682193 -16.017803 -15.856735 -18.172042 -235.30937 0 569600 -235.30951 -235.30951 -3.5243039 -7.7296214 -7.9143735 5.0710832 -235.30951 0 569700 -235.30956 -235.30956 3.8568612 5.7215449 5.7648405 0.084198309 -235.30956 0 569800 -235.30966 -235.30966 -2.45991 -2.5767492 -2.4707189 -2.332262 -235.30966 0 569900 -235.30967 -235.30967 1.0119582 1.2135702 1.0557035 0.76660093 -235.30967 0 570000 -235.30967 -235.30967 0.070317027 0.05676266 0.10534434 0.048844084 -235.30967 0 570100 -235.30967 -235.30967 0.015350859 0.053473215 -0.04081185 0.03339121 -235.30967 0 570200 -235.30967 -235.30967 -0.0097365731 -0.002741122 -0.0052713373 -0.02119726 -235.30967 0 570300 -235.30967 -235.30967 -0.014571023 -0.014047375 -0.019488308 -0.010177387 -235.30967 0 570370 -235.30967 -235.30967 0.00059347213 -0.00037341 0.00026597677 0.0018878496 -235.30967 0 Loop time of 0.871221 on 1 procs for 947 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308780558 -235.309672319 -235.309672319 Force two-norm initial, final = 0.418744 4.45192e-06 Force max component initial, final = 0.388016 4.04999e-06 Final line search alpha, max atom move = 1 4.04999e-06 Iterations, force evaluations = 947 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47424 | 0.47424 | 0.47424 | 0.0 | 54.43 Neigh | 0.23397 | 0.23397 | 0.23397 | 0.0 | 26.86 Comm | 0.059056 | 0.059056 | 0.059056 | 0.0 | 6.78 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.013091 | 0.013091 | 0.013091 | 0.0 | 1.50 Other | | 0.09072 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 678 Dangerous builds = 648 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570370 -235.32987 -235.32987 -106.41749 -49.050097 -86.721169 -183.48122 -235.32987 0 570400 -235.3306 -235.3306 -3.4233672 -2.209627 -2.0194518 -6.0410228 -235.3306 0 570500 -235.33068 -235.33068 -1.6115597 -2.9538226 -0.94816598 -0.93269055 -235.33068 0 570600 -235.33069 -235.33069 -0.14225667 -0.13175944 -0.18863486 -0.10637571 -235.33069 0 570700 -235.33069 -235.33069 0.055073883 0.071875756 0.036686145 0.056659748 -235.33069 0 570800 -235.33069 -235.33069 -0.00088757602 -0.0036662373 -0.0044795552 0.0054830645 -235.33069 0 570900 -235.33069 -235.33069 -4.8192491e-06 9.9816142e-07 1.2723651e-06 -1.6728274e-05 -235.33069 0 571000 -235.33069 -235.33069 -2.2527165e-07 -2.5570167e-07 -1.8026035e-07 -2.3985293e-07 -235.33069 0 571100 -235.33069 -235.33069 5.6145832e-10 -4.4978349e-09 2.8616736e-09 3.3205363e-09 -235.33069 0 571114 -235.33069 -235.33069 6.7179995e-10 -2.5286851e-11 -1.6480637e-09 3.6887504e-09 -235.33069 0 Loop time of 0.511957 on 1 procs for 744 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329871259 -235.330685181 -235.330685181 Force two-norm initial, final = 0.450775 1.19016e-11 Force max component initial, final = 0.393489 7.91146e-12 Final line search alpha, max atom move = 1 7.91146e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40755 | 0.40755 | 0.40755 | 0.0 | 79.61 Neigh | 0.04299 | 0.04299 | 0.04299 | 0.0 | 8.40 Comm | 0.011916 | 0.011916 | 0.011916 | 0.0 | 2.33 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.13 Other | | 0.04871 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571114 -235.34169 -235.34169 -128.51744 -83.488822 -95.556615 -206.50689 -235.34169 0 571200 -235.34235 -235.34235 12.859509 16.144871 16.999793 5.4338639 -235.34235 0 571300 -235.34256 -235.34256 -10.862463 -9.1579012 -8.4953351 -14.934154 -235.34256 0 571400 -235.34265 -235.34265 -3.8985751 -7.1965695 -8.3401673 3.8410114 -235.34265 0 571500 -235.34279 -235.34279 -3.1814377 -3.2393217 -3.2323323 -3.0726591 -235.34279 0 571600 -235.34284 -235.34284 6.5117137 7.9549408 7.6911109 3.8890893 -235.34284 0 571700 -235.34285 -235.34285 -0.17071998 0.084366214 -0.30225487 -0.29427127 -235.34285 0 571800 -235.34285 -235.34285 -0.27614601 0.28502426 -0.51050626 -0.60295602 -235.34285 0 571900 -235.34285 -235.34285 -0.11031677 -0.12263071 -0.082888185 -0.12543142 -235.34285 0 572000 -235.34285 -235.34285 -0.021792194 -0.016953959 -0.022532867 -0.025889755 -235.34285 0 572100 -235.34285 -235.34285 -0.0082255901 0.0020622815 -0.013220814 -0.013518238 -235.34285 0 572200 -235.34285 -235.34285 0.0046906313 -0.0099386539 0.022986141 0.0010244065 -235.34285 0 572300 -235.34285 -235.34285 0.024023723 0.033469215 0.01813519 0.020466764 -235.34285 0 572400 -235.34285 -235.34285 0.0044610388 -0.0043542917 0.014878047 0.0028593616 -235.34285 0 572410 -235.34285 -235.34285 0.0062153194 0.0029964832 0.010684902 0.0049645726 -235.34285 0 Loop time of 1.23306 on 1 procs for 1296 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.341694529 -235.34285214 -235.34285214 Force two-norm initial, final = 0.522809 2.8796e-05 Force max component initial, final = 0.442775 2.29063e-05 Final line search alpha, max atom move = 1 2.29063e-05 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67007 | 0.67007 | 0.67007 | 0.0 | 54.34 Neigh | 0.2957 | 0.2957 | 0.2957 | 0.0 | 23.98 Comm | 0.11184 | 0.11184 | 0.11184 | 0.0 | 9.07 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.09 Other | | 0.1541 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 707 Dangerous builds = 621 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572410 -235.34726 -235.34726 -152.51725 -114.91367 -99.945023 -242.69307 -235.34726 0 572500 -235.34841 -235.34841 -26.437947 -23.415268 -22.156429 -33.742144 -235.34841 0 572600 -235.34884 -235.34884 -5.6352924 -11.674787 -14.093903 8.8628125 -235.34884 0 572700 -235.34902 -235.34902 10.242335 14.155107 15.655645 0.91625282 -235.34902 0 572800 -235.34931 -235.34931 -4.4561701 -3.2960714 -2.5669586 -7.5054802 -235.34931 0 572900 -235.34945 -235.34945 0.36462364 -2.0809263 2.805518 0.36927918 -235.34945 0 573000 -235.34947 -235.34947 -0.31480634 -0.60437983 -0.40783137 0.067792186 -235.34947 0 573080 -235.34947 -235.34947 -0.00014562082 0.009486889 0.0011254118 -0.011049163 -235.34947 0 Loop time of 0.515843 on 1 procs for 670 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.347255569 -235.349466639 -235.349466639 Force two-norm initial, final = 0.618499 3.14308e-05 Force max component initial, final = 0.520216 2.36855e-05 Final line search alpha, max atom move = 1 2.36855e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22129 | 0.22129 | 0.22129 | 0.0 | 42.90 Neigh | 0.20036 | 0.20036 | 0.20036 | 0.0 | 38.84 Comm | 0.037573 | 0.037573 | 0.037573 | 0.0 | 7.28 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.13 Other | | 0.05586 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 690 Dangerous builds = 607 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573080 -235.35186 -235.35186 -148.13703 -109.24293 -90.543804 -244.62436 -235.35186 0 573100 -235.35241 -235.35241 28.564726 39.04038 43.325629 3.3281697 -235.35241 0 573200 -235.35355 -235.35355 -25.273367 -21.852245 -20.017913 -33.949943 -235.35355 0 573300 -235.35396 -235.35396 -6.7370383 -12.276639 -15.556014 7.6215382 -235.35396 0 573400 -235.35413 -235.35413 8.3694117 9.9309742 10.821725 4.3555358 -235.35413 0 573500 -235.35436 -235.35436 -2.3854289 -0.79768084 0.26520563 -6.6238115 -235.35436 0 573600 -235.35454 -235.35454 -10.638025 -12.696535 -6.3922414 -12.8253 -235.35454 0 573700 -235.35457 -235.35457 -0.14446376 -0.60512065 0.33961275 -0.16788338 -235.35457 0 573800 -235.35457 -235.35457 0.046929303 0.0070582582 0.12757169 0.0061579607 -235.35457 0 573900 -235.35457 -235.35457 0.15483863 0.056007354 0.23420885 0.17429968 -235.35457 0 574000 -235.35457 -235.35457 0.045065519 0.041220639 0.062824057 0.031151861 -235.35457 0 574100 -235.35457 -235.35457 0.017286612 0.019338005 0.024320107 0.0082017232 -235.35457 0 574200 -235.35457 -235.35457 0.00080623543 -0.00032602662 -0.00024447448 0.0029892074 -235.35457 0 574300 -235.35457 -235.35457 4.9999493e-05 2.8365543e-05 4.9348277e-06 0.00011669811 -235.35457 0 574308 -235.35457 -235.35457 0.0017129763 0.0022290907 0.0013876968 0.0015221414 -235.35457 0 Loop time of 0.663692 on 1 procs for 1228 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 = -235.351861593 -235.354570416 -235.354570416 Force two-norm initial, final = 0.611448 6.51443e-06 Force max component initial, final = 0.52415 4.77341e-06 Final line search alpha, max atom move = 1 4.77341e-06 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35738 | 0.35738 | 0.35738 | 0.0 | 53.85 Neigh | 0.19635 | 0.19635 | 0.19635 | 0.0 | 29.58 Comm | 0.037285 | 0.037285 | 0.037285 | 0.0 | 5.62 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.04 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.17 Other | | 0.0713 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 854 Dangerous builds = 749 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574308 -235.35313 -235.35313 -77.927561 -55.963805 -53.064866 -124.75401 -235.35313 0 574400 -235.35348 -235.35348 -1.5269088 0.098573033 1.4086557 -6.0879551 -235.35348 0 574500 -235.35358 -235.35358 -0.14280005 0.087024575 -1.258923 0.74349825 -235.35358 0 574600 -235.35359 -235.35359 -0.10907649 0.25950734 0.16654843 -0.75328524 -235.35359 0 574700 -235.35359 -235.35359 -0.038632824 -0.0214572 -0.045026874 -0.049414398 -235.35359 0 574800 -235.35359 -235.35359 -0.16747613 -0.20025227 -0.11657339 -0.18560273 -235.35359 0 574900 -235.35359 -235.35359 -0.017923621 -0.022546714 -0.010771914 -0.020452236 -235.35359 0 575000 -235.35359 -235.35359 -0.0022395067 0.0021233187 -0.0021430246 -0.0066988142 -235.35359 0 575043 -235.35359 -235.35359 -0.00069939089 -0.0022242301 -0.0016695101 0.0017955675 -235.35359 0 Loop time of 0.417297 on 1 procs for 735 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353125215 -235.353593093 -235.353593093 Force two-norm initial, final = 0.315912 1.31432e-05 Force max component initial, final = 0.2672 4.7625e-06 Final line search alpha, max atom move = 1 4.7625e-06 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28594 | 0.28594 | 0.28594 | 0.0 | 68.52 Neigh | 0.065234 | 0.065234 | 0.065234 | 0.0 | 15.63 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 4.50 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.17 Other | | 0.04649 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 278 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575043 -235.34124 -235.34124 20.653198 -2.052021 7.7318228 56.279792 -235.34124 0 575100 -235.34168 -235.34168 1.5786786 2.151164 0.29451699 2.2903547 -235.34168 0 575200 -235.34169 -235.34169 0.12617581 0.1412097 0.20034766 0.03697006 -235.34169 0 575300 -235.34169 -235.34169 -0.15590465 -0.18791523 -0.20659942 -0.073199285 -235.34169 0 575400 -235.34169 -235.34169 0.00025845984 0.0032307664 0.055302653 -0.05775804 -235.34169 0 575500 -235.34169 -235.34169 8.4676339e-05 -0.00069861055 0.00076744028 0.00018519928 -235.34169 0 575600 -235.34169 -235.34169 0.00029422661 0.00040356528 0.00016337392 0.00031574063 -235.34169 0 575700 -235.34169 -235.34169 7.8586353e-07 -3.7530825e-06 2.6017091e-06 3.508964e-06 -235.34169 0 575792 -235.34169 -235.34169 -6.0845092e-09 -4.4074749e-09 -3.0375206e-09 -1.0808532e-08 -235.34169 0 Loop time of 0.399704 on 1 procs for 749 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.341241652 -235.341691035 -235.341691035 Force two-norm initial, final = 0.129349 5.49425e-11 Force max component initial, final = 0.120518 2.31437e-11 Final line search alpha, max atom move = 1 2.31437e-11 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3018 | 0.3018 | 0.3018 | 0.0 | 75.51 Neigh | 0.0093582 | 0.0093582 | 0.0093582 | 0.0 | 2.34 Comm | 0.012629 | 0.012629 | 0.012629 | 0.0 | 3.16 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.04 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.17 Other | | 0.07508 | | | 18.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 575792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575792 -235.32279 -235.32279 160.44277 94.787846 111.35404 275.18642 -235.32279 0 575800 -235.32624 -235.32624 -11.234527 -23.795169 -13.066628 3.1582161 -235.32624 0 575900 -235.32724 -235.32724 -1.4260234 -0.010072602 0.64651546 -4.9145131 -235.32724 0 576000 -235.32752 -235.32752 -0.89452651 -1.4202329 -1.6652933 0.40194668 -235.32752 0 576100 -235.32756 -235.32756 0.14744223 -0.28921512 0.42165089 0.30989093 -235.32756 0 576200 -235.32756 -235.32756 -0.091602425 -0.065558577 -0.10334034 -0.10590836 -235.32756 0 576300 -235.32756 -235.32756 -0.028898412 -0.017480464 -0.055001369 -0.014213404 -235.32756 0 576400 -235.32756 -235.32756 -0.022489426 -0.027987389 0.0096411809 -0.049122069 -235.32756 0 576500 -235.32756 -235.32756 0.0088111456 0.034663599 -0.052422861 0.044192699 -235.32756 0 576552 -235.32756 -235.32756 -0.00018037732 0.00056952023 -0.0030623043 0.0019516521 -235.32756 0 Loop time of 0.534359 on 1 procs for 760 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322791519 -235.327562793 -235.327562793 Force two-norm initial, final = 0.677609 1.39652e-05 Force max component initial, final = 0.58934 6.56024e-06 Final line search alpha, max atom move = 1 6.56024e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2922 | 0.2922 | 0.2922 | 0.0 | 54.68 Neigh | 0.17047 | 0.17047 | 0.17047 | 0.0 | 31.90 Comm | 0.021587 | 0.021587 | 0.021587 | 0.0 | 4.04 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.16 Other | | 0.04908 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 356 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576552 -235.31438 -235.31438 192.85374 113.12871 133.19483 332.23767 -235.31438 0 576600 -235.31858 -235.31858 10.297532 12.195734 12.716753 5.9801098 -235.31858 0 576700 -235.31882 -235.31882 6.0473473 10.932106 6.8983859 0.31154963 -235.31882 0 576800 -235.31887 -235.31887 0.21255291 0.40512361 0.31700362 -0.084468505 -235.31887 0 576900 -235.31887 -235.31887 -0.26946779 -0.78229251 -0.24440067 0.2182898 -235.31887 0 577000 -235.31887 -235.31887 0.0572446 0.051998715 0.068529812 0.051205272 -235.31887 0 577100 -235.31887 -235.31887 0.0052352535 0.024452987 -0.0039327006 -0.0048145259 -235.31887 0 577200 -235.31887 -235.31887 0.0020492962 -0.0095881751 0.0079947099 0.0077413537 -235.31887 0 577300 -235.31887 -235.31887 0.00032001747 -0.0051742769 0.0023689469 0.0037653824 -235.31887 0 577400 -235.31887 -235.31887 0.00027370092 0.00059916956 0.00013757531 8.4357878e-05 -235.31887 0 577473 -235.31887 -235.31887 -1.717305e-07 -2.9602619e-06 1.7558945e-06 6.8917592e-07 -235.31887 0 Loop time of 0.420363 on 1 procs for 921 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 = -235.314383387 -235.318874099 -235.318874099 Force two-norm initial, final = 0.813481 8.53518e-09 Force max component initial, final = 0.711897 6.34778e-09 Final line search alpha, max atom move = 1 6.34778e-09 Iterations, force evaluations = 921 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2918 | 0.2918 | 0.2918 | 0.0 | 69.42 Neigh | 0.046733 | 0.046733 | 0.046733 | 0.0 | 11.12 Comm | 0.021033 | 0.021033 | 0.021033 | 0.0 | 5.00 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.04 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.22 Other | | 0.05971 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 206 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 : 577473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577473 -235.30612 -235.30612 175.54862 111.11321 127.40467 288.12797 -235.30612 0 577500 -235.30801 -235.30801 54.380313 57.413194 56.314682 49.413062 -235.30801 0 577600 -235.30822 -235.30822 3.84371 5.0475642 5.1816375 1.3019283 -235.30822 0 577700 -235.30837 -235.30837 4.4997749 5.6511408 5.7450972 2.1030866 -235.30837 0 577800 -235.30844 -235.30844 -0.17986069 -0.42475423 1.82922 -1.9440478 -235.30844 0 577900 -235.30844 -235.30844 0.14221981 -0.046848859 0.09186391 0.38164437 -235.30844 0 578000 -235.30844 -235.30844 -0.048010706 -0.049829433 -0.14331645 0.049113763 -235.30844 0 578100 -235.30844 -235.30844 0.028549242 0.035190061 -0.020560287 0.071017952 -235.30844 0 578200 -235.30844 -235.30844 0.04052737 0.0068019781 0.104025 0.01075513 -235.30844 0 578300 -235.30844 -235.30844 0.0052197286 0.0077491355 0.0064130192 0.001497031 -235.30844 0 578400 -235.30844 -235.30844 0.018024482 0.023672848 0.011364641 0.019035956 -235.30844 0 578500 -235.30844 -235.30844 0.0087339754 0.0076463716 0.010555635 0.00799992 -235.30844 0 578600 -235.30844 -235.30844 4.5377185e-05 0.00010190666 -1.8874086e-05 5.3098984e-05 -235.30844 0 578636 -235.30844 -235.30844 -0.00079646151 -0.0015794639 -0.00093496156 0.00012504091 -235.30844 0 Loop time of 0.550939 on 1 procs for 1163 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 = -235.306115125 -235.30844233 -235.30844233 Force two-norm initial, final = 0.721702 3.96135e-06 Force max component initial, final = 0.61766 3.38775e-06 Final line search alpha, max atom move = 1 3.38775e-06 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34121 | 0.34121 | 0.34121 | 0.0 | 61.93 Neigh | 0.11239 | 0.11239 | 0.11239 | 0.0 | 20.40 Comm | 0.02872 | 0.02872 | 0.02872 | 0.0 | 5.21 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.04 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.20 Other | | 0.06728 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 488 Dangerous builds = 450 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578636 -235.29038 -235.29038 164.11729 101.21808 130.48906 260.64473 -235.29038 0 578700 -235.29182 -235.29182 13.430213 8.9122296 16.82781 14.550601 -235.29182 0 578800 -235.29188 -235.29188 -3.1920629 -2.9828278 -1.8814964 -4.7118646 -235.29188 0 578900 -235.29188 -235.29188 0.0068639583 0.232288 -0.086943052 -0.12475307 -235.29188 0 579000 -235.29188 -235.29188 -0.0026980098 -0.03675848 -0.019083982 0.047748433 -235.29188 0 579100 -235.29188 -235.29188 -0.0049325478 -0.0078335671 -0.0005208072 -0.0064432692 -235.29188 0 579200 -235.29188 -235.29188 8.3781657e-05 -0.0028430526 0.0021019813 0.00099241631 -235.29188 0 579264 -235.29188 -235.29188 -0.0023480916 -0.002472814 -0.0023306966 -0.0022407642 -235.29188 0 Loop time of 0.474527 on 1 procs for 628 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.29037678 -235.291881556 -235.291881556 Force two-norm initial, final = 0.665578 9.01053e-06 Force max component initial, final = 0.558934 5.30554e-06 Final line search alpha, max atom move = 1 5.30554e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35118 | 0.35118 | 0.35118 | 0.0 | 74.01 Neigh | 0.027718 | 0.027718 | 0.027718 | 0.0 | 5.84 Comm | 0.016681 | 0.016681 | 0.016681 | 0.0 | 3.52 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.13 Other | | 0.07824 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 126 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579264 -235.26602 -235.26602 153.02179 87.686348 122.44891 248.93012 -235.26602 0 579300 -235.2671 -235.2671 2.9343566 6.2643026 6.023014 -3.4842468 -235.2671 0 579400 -235.26728 -235.26728 -1.0837209 -0.66547738 -0.77156251 -1.8141229 -235.26728 0 579500 -235.26732 -235.26732 0.012127966 -0.11993272 0.099146337 0.057170283 -235.26732 0 579600 -235.26732 -235.26732 -0.026349948 0.073517513 -0.15303779 0.00047043635 -235.26732 0 579700 -235.26732 -235.26732 0.22492532 0.23521787 0.27885152 0.16070656 -235.26732 0 579800 -235.26732 -235.26732 0.011211256 0.065592761 -0.079088742 0.047129751 -235.26732 0 579900 -235.26732 -235.26732 0.048080684 0.029118962 0.076948409 0.038174683 -235.26732 0 580000 -235.26732 -235.26732 -0.095374939 -0.092400869 -0.095974934 -0.097749014 -235.26732 0 580100 -235.26732 -235.26732 -0.0033450125 -0.010079402 0.0055064665 -0.0054621023 -235.26732 0 580200 -235.26732 -235.26732 -0.024418477 -0.026885195 -0.020553665 -0.025816569 -235.26732 0 580300 -235.26732 -235.26732 -0.0025598894 -0.00092800406 -0.0014046176 -0.0053470466 -235.26732 0 580400 -235.26732 -235.26732 -7.3885567e-07 -2.204738e-07 4.3417858e-07 -2.4302718e-06 -235.26732 0 580500 -235.26732 -235.26732 5.7761432e-07 5.4654932e-07 9.3582117e-07 2.5047245e-07 -235.26732 0 580556 -235.26732 -235.26732 2.18467e-10 2.2695162e-10 -3.6434794e-10 7.9279732e-10 -235.26732 0 Loop time of 0.588092 on 1 procs for 1292 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.266018316 -235.267320778 -235.267320778 Force two-norm initial, final = 0.627659 4.83162e-12 Force max component initial, final = 0.533971 2.22312e-12 Final line search alpha, max atom move = 1 2.22312e-12 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3946 | 0.3946 | 0.3946 | 0.0 | 67.10 Neigh | 0.091291 | 0.091291 | 0.091291 | 0.0 | 15.52 Comm | 0.026407 | 0.026407 | 0.026407 | 0.0 | 4.49 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.04 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.22 Other | | 0.07427 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 265 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580556 -235.25637 -235.25637 73.630336 53.712803 34.843064 132.33514 -235.25637 0 580600 -235.25678 -235.25678 1.867557 1.9363495 1.9185416 1.7477799 -235.25678 0 580700 -235.2568 -235.2568 0.18812696 0.10290672 0.21637997 0.24509419 -235.2568 0 580800 -235.2568 -235.2568 0.14413273 0.099988155 0.19645153 0.1359585 -235.2568 0 580900 -235.2568 -235.2568 -0.00061884843 -0.0041711758 -0.0029479564 0.0052625869 -235.2568 0 580927 -235.2568 -235.2568 -2.1875891e-06 -1.199805e-05 -4.6956858e-06 1.0130968e-05 -235.2568 0 Loop time of 0.146609 on 1 procs for 371 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.256367169 -235.256802505 -235.256802505 Force two-norm initial, final = 0.318552 3.30943e-07 Force max component initial, final = 0.283945 7.94407e-08 Final line search alpha, max atom move = 0.5 3.97204e-08 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10552 | 0.10552 | 0.10552 | 0.0 | 71.97 Neigh | 0.012844 | 0.012844 | 0.012844 | 0.0 | 8.76 Comm | 0.0067492 | 0.0067492 | 0.0067492 | 0.0 | 4.60 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.05 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.27 Other | | 0.02103 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580927 -235.22349 -235.22349 189.95263 97.978569 141.6774 330.20192 -235.22349 0 581000 -235.22599 -235.22599 -15.581335 -18.572738 -13.597776 -14.573493 -235.22599 0 581100 -235.22605 -235.22605 -0.26111706 -1.3331291 -0.22063179 0.77040972 -235.22605 0 581200 -235.22605 -235.22605 -0.39199345 -0.29201634 -0.58846981 -0.2954942 -235.22605 0 581300 -235.22605 -235.22605 0.020792093 0.081346775 0.0044429825 -0.023413478 -235.22605 0 581400 -235.22606 -235.22606 -0.018415786 0.009897363 0.0014580882 -0.06660281 -235.22606 0 581500 -235.22606 -235.22606 0.037249975 0.036574479 0.047541893 0.027633552 -235.22606 0 581600 -235.22606 -235.22606 0.0017410921 0.015357246 -0.0073534761 -0.0027804932 -235.22606 0 581700 -235.22606 -235.22606 -0.0032831832 -0.0048645275 -0.0034194394 -0.0015655827 -235.22606 0 581800 -235.22606 -235.22606 -0.00061565168 -0.00042604988 0.00056630424 -0.0019872094 -235.22606 0 581900 -235.22606 -235.22606 -0.011034994 -0.0098191576 -0.014019526 -0.0092662983 -235.22606 0 581970 -235.22606 -235.22606 -0.0076685747 -0.0068882885 -0.0076046235 -0.0085128122 -235.22606 0 Loop time of 0.382268 on 1 procs for 1043 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.223490785 -235.226055018 -235.226055018 Force two-norm initial, final = 0.805982 2.99611e-05 Force max component initial, final = 0.708582 1.82651e-05 Final line search alpha, max atom move = 1 1.82651e-05 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28802 | 0.28802 | 0.28802 | 0.0 | 75.35 Neigh | 0.020129 | 0.020129 | 0.020129 | 0.0 | 5.27 Comm | 0.017491 | 0.017491 | 0.017491 | 0.0 | 4.58 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.05 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.25 Other | | 0.0555 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 103 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 : 581970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581970 -235.19688 -235.19688 244.58113 159.65291 160.67928 413.41119 -235.19688 0 582000 -235.20131 -235.20131 0.92849895 -1.9497787 5.9183755 -1.1830999 -235.20131 0 582100 -235.20161 -235.20161 -3.299277 -2.7000002 1.3674588 -8.5652895 -235.20161 0 582200 -235.20162 -235.20162 0.0077219277 0.18271708 -0.035583385 -0.12396791 -235.20162 0 582300 -235.20162 -235.20162 0.20137884 0.30425073 0.07847175 0.22141403 -235.20162 0 582400 -235.20162 -235.20162 0.053508998 0.094662289 0.10950194 -0.043637233 -235.20162 0 582500 -235.20162 -235.20162 0.0051137518 0.012978582 -0.010397549 0.012760223 -235.20162 0 582600 -235.20162 -235.20162 0.010853006 0.0031478713 0.010391677 0.01901947 -235.20162 0 582695 -235.20162 -235.20162 0.00013747453 5.9018088e-05 0.00017495615 0.00017844935 -235.20162 0 Loop time of 0.403675 on 1 procs for 725 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.196883284 -235.201615734 -235.201615734 Force two-norm initial, final = 1.02153 1.20535e-06 Force max component initial, final = 0.887425 3.82999e-07 Final line search alpha, max atom move = 0.5 1.91499e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30154 | 0.30154 | 0.30154 | 0.0 | 74.70 Neigh | 0.030517 | 0.030517 | 0.030517 | 0.0 | 7.56 Comm | 0.015301 | 0.015301 | 0.015301 | 0.0 | 3.79 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.18 Other | | 0.05546 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 131 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 : 582695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582695 -235.18769 -235.18769 276.0682 218.24612 164.6652 445.29327 -235.18769 0 582700 -235.18978 -235.18978 -142.20533 -233.03115 99.446073 -293.03092 -235.18978 0 582800 -235.19323 -235.19323 -2.7324454 -1.1373983 -1.4011446 -5.6587933 -235.19323 0 582900 -235.1933 -235.1933 6.6519188 3.3960253 7.0940432 9.465688 -235.1933 0 583000 -235.19333 -235.19333 0.11512988 0.29503797 -0.1363281 0.18667977 -235.19333 0 583100 -235.19333 -235.19333 0.21131753 -0.10360495 0.36577017 0.37178737 -235.19333 0 583200 -235.19333 -235.19333 0.0029114996 -0.00051273205 0.0054516823 0.0037955485 -235.19333 0 583300 -235.19333 -235.19333 0.00096303161 0.0021082941 0.00047608435 0.00030471635 -235.19333 0 583400 -235.19333 -235.19333 -9.1602359e-08 6.5948275e-07 -2.8184838e-07 -6.5244145e-07 -235.19333 0 583458 -235.19333 -235.19333 4.1386077e-07 -2.8670001e-07 -2.3247696e-09 1.5306071e-06 -235.19333 0 Loop time of 0.382256 on 1 procs for 763 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.187693913 -235.193326707 -235.193326707 Force two-norm initial, final = 1.13267 3.39455e-09 Force max component initial, final = 0.956267 3.28652e-09 Final line search alpha, max atom move = 1 3.28652e-09 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26606 | 0.26606 | 0.26606 | 0.0 | 69.60 Neigh | 0.055037 | 0.055037 | 0.055037 | 0.0 | 14.40 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 4.21 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.04 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.18 Other | | 0.04424 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 168 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583458 -235.19276 -235.19276 178.82826 143.05857 129.82192 263.60428 -235.19276 0 583500 -235.19399 -235.19399 0.70157913 3.6805719 0.10671669 -1.6825512 -235.19399 0 583600 -235.19405 -235.19405 -0.85797095 -0.99829158 -1.4949018 -0.080719468 -235.19405 0 583700 -235.19405 -235.19405 -0.67563552 -0.34627225 -0.83167897 -0.84895534 -235.19405 0 583800 -235.19405 -235.19405 -0.0026849677 -0.00051806942 0.00014208287 -0.0076789164 -235.19405 0 583900 -235.19405 -235.19405 0.0020206076 -0.018953813 0.021953326 0.003062309 -235.19405 0 583904 -235.19405 -235.19405 -0.02867822 -0.02799817 -0.018683499 -0.039352992 -235.19405 0 Loop time of 0.201917 on 1 procs for 446 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 = -235.192764199 -235.194052494 -235.194052494 Force two-norm initial, final = 0.706072 0.000111818 Force max component initial, final = 0.566336 8.45471e-05 Final line search alpha, max atom move = 1 8.45471e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13636 | 0.13636 | 0.13636 | 0.0 | 67.53 Neigh | 0.027956 | 0.027956 | 0.027956 | 0.0 | 13.85 Comm | 0.0099523 | 0.0099523 | 0.0099523 | 0.0 | 4.93 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.05 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.23 Other | | 0.02708 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 118 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583904 -235.19417 -235.19417 121.79782 94.756774 94.546774 176.08992 -235.19417 0 584000 -235.19466 -235.19466 1.5276197 2.3522397 2.0250625 0.20555682 -235.19466 0 584100 -235.19468 -235.19468 0.90606901 0.9976866 0.81046242 0.91005801 -235.19468 0 584200 -235.19468 -235.19468 -0.0055877867 -0.0095133598 0.047832251 -0.055082252 -235.19468 0 584300 -235.19468 -235.19468 -1.4351727e-05 -0.0016048614 0.00062056823 0.000941238 -235.19468 0 584400 -235.19468 -235.19468 -6.1679653e-05 -5.0993101e-05 -7.8052471e-05 -5.5993389e-05 -235.19468 0 584495 -235.19468 -235.19468 8.24857e-08 -4.3439989e-07 1.0989367e-06 -4.1707976e-07 -235.19468 0 Loop time of 0.326065 on 1 procs for 591 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194174069 -235.194678871 -235.194678871 Force two-norm initial, final = 0.477533 2.75135e-09 Force max component initial, final = 0.37841 2.36193e-09 Final line search alpha, max atom move = 1 2.36193e-09 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21084 | 0.21084 | 0.21084 | 0.0 | 64.66 Neigh | 0.054668 | 0.054668 | 0.054668 | 0.0 | 16.77 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 3.86 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.19 Other | | 0.04726 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 144 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 : 584495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584495 -235.19463 -235.19463 74.047366 56.242129 56.961228 108.93874 -235.19463 0 584500 -235.19467 -235.19467 -20.146896 -30.368407 -29.513444 -0.55883789 -235.19467 0 584600 -235.19478 -235.19478 -2.1766459 0.38583078 0.23708848 -7.1528569 -235.19478 0 584700 -235.19482 -235.19482 0.23971396 -0.044114457 2.4313129 -1.6680565 -235.19482 0 584800 -235.19482 -235.19482 0.064970514 -0.24802652 0.25730404 0.18563402 -235.19482 0 584900 -235.19482 -235.19482 -0.0035239398 -0.004499469 -0.013959169 0.0078868183 -235.19482 0 585000 -235.19482 -235.19482 0.0019166647 -0.0041758813 -0.016502275 0.02642815 -235.19482 0 585100 -235.19482 -235.19482 -0.027914798 -0.034666173 -0.041534047 -0.0075441727 -235.19482 0 585200 -235.19482 -235.19482 -0.019791826 -0.021486611 -0.018339291 -0.019549575 -235.19482 0 585300 -235.19482 -235.19482 -6.1121517e-05 -0.00019744637 2.6304736e-05 -1.2222919e-05 -235.19482 0 585400 -235.19482 -235.19482 -1.5085012e-07 -1.3117246e-07 -1.0273361e-07 -2.1864428e-07 -235.19482 0 585471 -235.19482 -235.19482 -2.4994786e-08 -3.0734372e-08 -1.4883482e-08 -2.9366505e-08 -235.19482 0 Loop time of 0.42753 on 1 procs for 976 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 = -235.194629445 -235.194819942 -235.194819942 Force two-norm initial, final = 0.291964 1.05427e-10 Force max component initial, final = 0.234143 6.60644e-11 Final line search alpha, max atom move = 1 6.60644e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27992 | 0.27992 | 0.27992 | 0.0 | 65.47 Neigh | 0.071022 | 0.071022 | 0.071022 | 0.0 | 16.61 Comm | 0.021234 | 0.021234 | 0.021234 | 0.0 | 4.97 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.04 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.21 Other | | 0.0543 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 292 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585471 -235.1948 -235.1948 33.824125 25.729468 25.900897 49.842011 -235.1948 0 585500 -235.19484 -235.19484 -0.13696959 0.1880924 0.37102459 -0.97002576 -235.19484 0 585600 -235.19484 -235.19484 0.093032151 0.10101522 0.0022343855 0.17584685 -235.19484 0 585700 -235.19484 -235.19484 0.015802472 -0.034578204 0.017417731 0.064567888 -235.19484 0 585800 -235.19484 -235.19484 0.0016646871 0.023802787 -0.017888814 -0.00091991187 -235.19484 0 585900 -235.19484 -235.19484 -0.0039491113 -0.013658457 0.017992808 -0.016181684 -235.19484 0 586000 -235.19484 -235.19484 -0.0013833791 -0.0010072793 -0.0015765627 -0.0015662953 -235.19484 0 586100 -235.19484 -235.19484 -1.2198981e-06 -1.661921e-07 -5.6171261e-06 2.1236239e-06 -235.19484 0 586188 -235.19484 -235.19484 1.9103909e-08 -7.5963953e-08 2.584665e-07 -1.2519082e-07 -235.19484 0 Loop time of 0.586095 on 1 procs for 717 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194799159 -235.194839718 -235.194839718 Force two-norm initial, final = 0.133479 1.28572e-09 Force max component initial, final = 0.107136 5.55599e-10 Final line search alpha, max atom move = 0.5 2.77799e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47259 | 0.47259 | 0.47259 | 0.0 | 80.63 Neigh | 0.0069983 | 0.0069983 | 0.0069983 | 0.0 | 1.19 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 4.30 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.12 Other | | 0.08047 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586188 -235.19483 -235.19483 -7.8163822 -5.9411504 -6.002238 -11.505758 -235.19483 0 586200 -235.19483 -235.19483 0.23245116 0.53391784 0.52147483 -0.35803919 -235.19483 0 586300 -235.19483 -235.19483 0.0097219994 0.00905431 0.0095544689 0.010557219 -235.19483 0 586400 -235.19483 -235.19483 0.0014013324 0.002610603 0.00082076959 0.00077262477 -235.19483 0 586500 -235.19483 -235.19483 1.0398273e-05 -1.9830704e-05 3.1805243e-05 1.922028e-05 -235.19483 0 586549 -235.19483 -235.19483 3.4795536e-08 3.2011177e-06 -2.8712458e-06 -2.254853e-07 -235.19483 0 Loop time of 0.239192 on 1 procs for 361 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194832425 -235.194834562 -235.194834562 Force two-norm initial, final = 0.0308324 3.33984e-08 Force max component initial, final = 0.0247327 1.03714e-08 Final line search alpha, max atom move = 0.5 5.18572e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20035 | 0.20035 | 0.20035 | 0.0 | 83.76 Neigh | 0.0034487 | 0.0034487 | 0.0034487 | 0.0 | 1.44 Comm | 0.0053046 | 0.0053046 | 0.0053046 | 0.0 | 2.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.14 Other | | 0.02971 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586549 -235.19472 -235.19472 -49.710446 -38.282209 -38.179078 -72.670051 -235.19472 0 586600 -235.19476 -235.19476 -6.4843773 -8.143579 -7.9961529 -3.3134002 -235.19476 0 586700 -235.1948 -235.1948 0.40529141 0.95059529 -0.15621028 0.42148921 -235.1948 0 586800 -235.1948 -235.1948 -0.077982982 -0.08091773 -0.089154712 -0.063876503 -235.1948 0 586900 -235.1948 -235.1948 0.006201112 0.0012643785 0.0081747299 0.0091642275 -235.1948 0 587000 -235.1948 -235.1948 0.011980555 0.0074309551 0.0069847427 0.021525966 -235.1948 0 587100 -235.1948 -235.1948 -3.6863292e-06 -5.2421754e-05 7.9557951e-05 -3.8195185e-05 -235.1948 0 587200 -235.1948 -235.1948 -9.865575e-07 4.5295664e-06 -3.7795973e-06 -3.7096416e-06 -235.1948 0 587300 -235.1948 -235.1948 -2.7512358e-08 1.4507134e-07 9.016803e-08 -3.1777645e-07 -235.1948 0 587340 -235.1948 -235.1948 2.8454825e-09 -5.8963639e-10 -6.0604576e-09 1.5186542e-08 -235.1948 0 Loop time of 0.631746 on 1 procs for 791 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194716223 -235.194802907 -235.194802907 Force two-norm initial, final = 0.19566 2.42612e-10 Force max component initial, final = 0.15621 5.57515e-11 Final line search alpha, max atom move = 0.5 2.78757e-11 Iterations, force evaluations = 791 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4154 | 0.4154 | 0.4154 | 0.0 | 65.75 Neigh | 0.10636 | 0.10636 | 0.10636 | 0.0 | 16.84 Comm | 0.044047 | 0.044047 | 0.044047 | 0.0 | 6.97 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.11 Other | | 0.06511 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 214 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587340 -235.19423 -235.19423 -90.31795 -70.39454 -70.318686 -130.24062 -235.19423 0 587400 -235.19438 -235.19438 -10.143908 -9.1880309 -9.2161496 -12.027545 -235.19438 0 587500 -235.19444 -235.19444 -2.0824572 -5.254919 -5.0285665 4.036114 -235.19444 0 587600 -235.19449 -235.19449 1.5374882 0.93214392 2.0763973 1.6039234 -235.19449 0 587700 -235.1945 -235.1945 -0.047065795 -0.044537399 -0.049293572 -0.047366414 -235.1945 0 587800 -235.1945 -235.1945 0.013345464 0.0028345746 -0.012967955 0.050169772 -235.1945 0 587847 -235.1945 -235.1945 -0.00012894225 -0.0064419034 0.014845664 -0.0087905874 -235.1945 0 Loop time of 0.517773 on 1 procs for 507 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194226357 -235.194497359 -235.194497359 Force two-norm initial, final = 0.353813 3.99733e-05 Force max component initial, final = 0.279945 3.19064e-05 Final line search alpha, max atom move = 1 3.19064e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21989 | 0.21989 | 0.21989 | 0.0 | 42.47 Neigh | 0.22295 | 0.22295 | 0.22295 | 0.0 | 43.06 Comm | 0.029464 | 0.029464 | 0.029464 | 0.0 | 5.69 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.09 Other | | 0.04488 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 454 Dangerous builds = 439 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587847 -235.19307 -235.19307 -138.32385 -111.11005 -108.35889 -195.5026 -235.19307 0 587900 -235.19339 -235.19339 15.738424 8.7019031 9.021401 29.491968 -235.19339 0 588000 -235.19356 -235.19356 -8.9277712 -11.344612 -11.15951 -4.2791917 -235.19356 0 588100 -235.19361 -235.19361 -2.1016947 0.32605521 0.19868249 -6.8298217 -235.19361 0 588200 -235.19369 -235.19369 -1.5212044 -1.4960058 -2.4393155 -0.62829193 -235.19369 0 588300 -235.19371 -235.19371 -0.22306022 0.14117983 -0.65185313 -0.15850736 -235.19371 0 588400 -235.19371 -235.19371 -0.095567138 0.0001785316 -0.13485949 -0.15202046 -235.19371 0 588500 -235.19371 -235.19371 -0.16166944 -0.17295647 -0.1711088 -0.14094306 -235.19371 0 588600 -235.19371 -235.19371 -0.00040400591 -0.0098541006 -0.018059063 0.026701146 -235.19371 0 588700 -235.19371 -235.19371 4.2952221e-05 -2.994992e-05 7.8380823e-05 8.0425758e-05 -235.19371 0 588800 -235.19371 -235.19371 8.4026569e-06 1.0379886e-05 8.8887921e-06 5.9392929e-06 -235.19371 0 588900 -235.19371 -235.19371 -2.4729513e-06 -2.0878355e-06 -3.1865215e-06 -2.1444969e-06 -235.19371 0 588969 -235.19371 -235.19371 1.1201559e-09 3.136063e-09 2.8919327e-10 -6.478843e-11 -235.19371 0 Loop time of 0.694283 on 1 procs for 1122 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193073408 -235.193710267 -235.193710267 Force two-norm initial, final = 0.538685 7.93142e-12 Force max component initial, final = 0.420173 6.73875e-12 Final line search alpha, max atom move = 1 6.73875e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43454 | 0.43454 | 0.43454 | 0.0 | 62.59 Neigh | 0.15668 | 0.15668 | 0.15668 | 0.0 | 22.57 Comm | 0.031744 | 0.031744 | 0.031744 | 0.0 | 4.57 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.16 Other | | 0.07002 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 671 Dangerous builds = 648 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588969 -235.1924 -235.1924 -198.58783 -163.93128 -140.71404 -291.11817 -235.1924 0 589000 -235.19309 -235.19309 -13.451368 2.4389777 -0.1238127 -42.669269 -235.19309 0 589100 -235.19385 -235.19385 17.858234 9.9169094 11.3434 32.314392 -235.19385 0 589200 -235.19411 -235.19411 -12.362376 -15.808129 -15.131953 -6.1470452 -235.19411 0 589300 -235.19421 -235.19421 -3.3053658 0.62075717 -0.085639389 -10.451215 -235.19421 0 589400 -235.19446 -235.19446 -0.37789419 -0.56535884 -1.0478656 0.47954184 -235.19446 0 589500 -235.19448 -235.19448 0.92301669 0.44346775 -0.29071913 2.6163015 -235.19448 0 589600 -235.19448 -235.19448 0.036689225 0.02553809 0.099936545 -0.015406958 -235.19448 0 589700 -235.19448 -235.19448 -0.049996027 -0.051307506 -0.040718132 -0.057962444 -235.19448 0 589800 -235.19448 -235.19448 -0.00083051065 -0.0015921346 -0.0015763618 0.00067696448 -235.19448 0 589900 -235.19448 -235.19448 -0.0026542834 -0.0062362837 -0.0034670115 0.001740445 -235.19448 0 589911 -235.19448 -235.19448 0.0066014448 0.006890681 0.0083965436 0.0045171098 -235.19448 0 Loop time of 0.475114 on 1 procs for 942 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 = -235.19240472 -235.194483507 -235.194483507 Force two-norm initial, final = 0.783243 2.54136e-05 Force max component initial, final = 0.625552 1.80337e-05 Final line search alpha, max atom move = 1 1.80337e-05 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24287 | 0.24287 | 0.24287 | 0.0 | 51.12 Neigh | 0.1388 | 0.1388 | 0.1388 | 0.0 | 29.21 Comm | 0.025877 | 0.025877 | 0.025877 | 0.0 | 5.45 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.04 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.16 Other | | 0.06664 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 676 Dangerous builds = 592 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589911 -235.20375 -235.20375 -261.07326 -204.7574 -161.62393 -416.83845 -235.20375 0 590000 -235.20711 -235.20711 36.376609 20.046892 24.013392 65.069542 -235.20711 0 590100 -235.20823 -235.20823 -24.414929 -31.951658 -29.93176 -11.361369 -235.20823 0 590200 -235.20862 -235.20862 -5.1017867 1.5020948 -0.096306023 -16.711149 -235.20862 0 590300 -235.209 -235.209 -7.7648784 -10.004786 -9.4145725 -3.8752763 -235.209 0 590400 -235.20905 -235.20905 -1.8745331 0.89068846 0.20846899 -6.7227566 -235.20905 0 590500 -235.20908 -235.20908 7.9479116 6.3020782 6.676432 10.865225 -235.20908 0 590600 -235.20932 -235.20932 -4.1450605 -2.6848432 -3.4991834 -6.2511547 -235.20932 0 590700 -235.20934 -235.20934 -0.30633992 -0.19906951 -0.21391219 -0.50603806 -235.20934 0 590800 -235.20934 -235.20934 -0.21119597 -0.22699805 0.0075435903 -0.41413346 -235.20934 0 590900 -235.20934 -235.20934 -0.041942268 -0.052113609 -0.052155162 -0.021558033 -235.20934 0 591000 -235.20934 -235.20934 0.0010193636 -0.0065907245 0.012909533 -0.0032607179 -235.20934 0 591058 -235.20934 -235.20934 0.019687186 0.028388626 0.0084892868 0.022183647 -235.20934 0 Loop time of 1.11709 on 1 procs for 1147 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203751867 -235.209341323 -235.209341323 Force two-norm initial, final = 1.06501 8.33758e-05 Force max component initial, final = 0.895416 6.09653e-05 Final line search alpha, max atom move = 1 6.09653e-05 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53706 | 0.53706 | 0.53706 | 0.0 | 48.08 Neigh | 0.41498 | 0.41498 | 0.41498 | 0.0 | 37.15 Comm | 0.073273 | 0.073273 | 0.073273 | 0.0 | 6.56 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.11 Other | | 0.09039 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1136 Dangerous builds = 1007 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591058 -235.23378 -235.23378 -223.557 -143.33796 -152.44591 -374.88713 -235.23378 0 591100 -235.2355 -235.2355 -46.827574 -42.999222 -43.463412 -54.020086 -235.2355 0 591200 -235.23667 -235.23667 -8.8968552 -21.28107 -18.937085 13.527589 -235.23667 0 591300 -235.23701 -235.23701 8.3867403 12.489296 11.675425 0.9954999 -235.23701 0 591400 -235.23715 -235.23715 -10.352537 -8.4985599 -8.7856324 -13.773418 -235.23715 0 591500 -235.2375 -235.2375 1.4086529 2.5614201 2.4374294 -0.77289082 -235.2375 0 591600 -235.23756 -235.23756 -1.184191 -1.6691617 -0.87797768 -1.0054336 -235.23756 0 591700 -235.23756 -235.23756 -0.034790023 0.069366075 -0.13988502 -0.033851123 -235.23756 0 591800 -235.23756 -235.23756 0.0221762 -0.049764281 0.042953842 0.073339041 -235.23756 0 591900 -235.23756 -235.23756 -0.0060765426 0.023609163 0.023653459 -0.06549225 -235.23756 0 592000 -235.23756 -235.23756 -0.0023824863 -0.003529938 -0.0067461085 0.0031285878 -235.23756 0 592100 -235.23756 -235.23756 -0.0001799125 0.0017082505 0.00059875696 -0.002846745 -235.23756 0 592200 -235.23756 -235.23756 -7.0424164e-06 -6.3688624e-06 -6.5327909e-06 -8.2255959e-06 -235.23756 0 592300 -235.23756 -235.23756 1.7582221e-07 1.4035509e-06 -3.0613901e-07 -5.6994523e-07 -235.23756 0 592380 -235.23756 -235.23756 -4.1510738e-09 -3.7147733e-08 2.4169272e-08 5.2523985e-10 -235.23756 0 Loop time of 0.698216 on 1 procs for 1322 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.233784104 -235.237557593 -235.237557593 Force two-norm initial, final = 0.929556 1.69026e-10 Force max component initial, final = 0.804931 7.97218e-11 Final line search alpha, max atom move = 1 7.97218e-11 Iterations, force evaluations = 1322 2643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39569 | 0.39569 | 0.39569 | 0.0 | 56.67 Neigh | 0.18379 | 0.18379 | 0.18379 | 0.0 | 26.32 Comm | 0.038427 | 0.038427 | 0.038427 | 0.0 | 5.50 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.04 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.19 Other | | 0.07875 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 780 Dangerous builds = 697 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592380 -235.26571 -235.26571 -185.92568 -105.93969 -145.28691 -306.55043 -235.26571 0 592400 -235.26635 -235.26635 31.482725 48.107024 46.177848 0.16330397 -235.26635 0 592500 -235.26723 -235.26723 -18.045644 -16.380272 -16.421203 -21.335458 -235.26723 0 592600 -235.26747 -235.26747 -4.8866608 -12.32388 -11.893951 9.5578489 -235.26747 0 592700 -235.26757 -235.26757 6.2085999 9.1107463 8.9121411 0.60291212 -235.26757 0 592800 -235.26781 -235.26781 -1.1607044 -0.78477415 -0.79746077 -1.8998783 -235.26781 0 592900 -235.26784 -235.26784 0.16181076 0.89988825 -0.062406622 -0.35204934 -235.26784 0 593000 -235.26784 -235.26784 -0.08622176 0.068568707 -0.035545494 -0.29168849 -235.26784 0 593100 -235.26784 -235.26784 9.4314849e-06 0.0089946556 -0.0029068975 -0.0060594637 -235.26784 0 593200 -235.26784 -235.26784 -8.1767277e-05 0.00051001702 -0.00065291377 -0.00010240509 -235.26784 0 593300 -235.26784 -235.26784 -0.0048445432 -0.0061062626 -0.0052845263 -0.0031428407 -235.26784 0 593306 -235.26784 -235.26784 -3.5202642e-05 -4.8607822e-05 -5.8288213e-05 1.2881074e-06 -235.26784 0 Loop time of 1.10784 on 1 procs for 926 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.265713656 -235.267841659 -235.267841659 Force two-norm initial, final = 0.768101 1.383e-06 Force max component initial, final = 0.657954 2.80365e-07 Final line search alpha, max atom move = 1 2.80365e-07 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50141 | 0.50141 | 0.50141 | 0.0 | 45.26 Neigh | 0.4033 | 0.4033 | 0.4033 | 0.0 | 36.40 Comm | 0.060631 | 0.060631 | 0.060631 | 0.0 | 5.47 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.08 Other | | 0.1414 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 769 Dangerous builds = 722 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593306 -235.29073 -235.29073 -171.11072 -99.378331 -145.94583 -268.008 -235.29073 0 593400 -235.2922 -235.2922 7.5709158 7.0031065 6.9879689 8.7216721 -235.2922 0 593500 -235.29223 -235.29223 0.6433312 0.63357889 0.30238714 0.99402755 -235.29223 0 593600 -235.29224 -235.29224 7.6206648e-06 0.0049795987 -0.017784811 0.012828074 -235.29224 0 593700 -235.29224 -235.29224 -0.0048350378 -0.024596803 -0.04630175 0.05639344 -235.29224 0 593800 -235.29224 -235.29224 0.00024601138 0.00013598313 0.0019666341 -0.0013645831 -235.29224 0 593900 -235.29224 -235.29224 1.7810947e-05 0.00011114222 2.9586031e-05 -8.7295409e-05 -235.29224 0 593965 -235.29224 -235.29224 -7.3048002e-06 -9.4458722e-07 -3.0381918e-05 9.4121041e-06 -235.29224 0 Loop time of 0.4886 on 1 procs for 659 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.290725748 -235.292242496 -235.292242496 Force two-norm initial, final = 0.692258 6.8421e-08 Force max component initial, final = 0.575055 6.51832e-08 Final line search alpha, max atom move = 1 6.51832e-08 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3061 | 0.3061 | 0.3061 | 0.0 | 62.65 Neigh | 0.068544 | 0.068544 | 0.068544 | 0.0 | 14.03 Comm | 0.012418 | 0.012418 | 0.012418 | 0.0 | 2.54 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.11 Other | | 0.1009 | | | 20.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 184 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 : 593965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593965 -235.30733 -235.30733 -161.91342 -97.902003 -138.20395 -249.63431 -235.30733 0 594000 -235.3085 -235.3085 13.987846 12.999841 12.754144 16.209552 -235.3085 0 594100 -235.30879 -235.30879 2.2200655 2.9484002 0.77561806 2.9361784 -235.30879 0 594200 -235.30881 -235.30881 0.03465162 0.21686289 0.0093571444 -0.12226518 -235.30881 0 594300 -235.30881 -235.30881 0.17625027 -0.016171225 0.27270818 0.27221386 -235.30881 0 594400 -235.30881 -235.30881 -0.013559853 -0.014547345 -0.012180888 -0.013951326 -235.30881 0 594500 -235.30881 -235.30881 -0.050876346 -0.066922517 -0.040543424 -0.045163098 -235.30881 0 594600 -235.30881 -235.30881 -0.05334209 -0.066374364 -0.04421388 -0.049438027 -235.30881 0 594700 -235.30881 -235.30881 -0.0004659807 -0.016021957 -0.0034111093 0.018035124 -235.30881 0 594708 -235.30881 -235.30881 8.5994451e-05 0.0050199632 0.0046611791 -0.009423159 -235.30881 0 Loop time of 0.305459 on 1 procs for 743 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307331606 -235.308809811 -235.308809811 Force two-norm initial, final = 0.650274 2.66522e-05 Force max component initial, final = 0.535476 2.02146e-05 Final line search alpha, max atom move = 1 2.02146e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21852 | 0.21852 | 0.21852 | 0.0 | 71.54 Neigh | 0.036284 | 0.036284 | 0.036284 | 0.0 | 11.88 Comm | 0.013691 | 0.013691 | 0.013691 | 0.0 | 4.48 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.20 Other | | 0.0362 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 163 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594708 -235.31768 -235.31768 -150.00969 -88.640765 -120.02156 -241.36675 -235.31768 0 594800 -235.31867 -235.31867 17.572226 23.083801 24.92513 4.7077474 -235.31867 0 594900 -235.31905 -235.31905 -15.048453 -13.719341 -13.411936 -18.014081 -235.31905 0 595000 -235.31923 -235.31923 -4.4028738 -9.2002335 -10.901245 6.892857 -235.31923 0 595100 -235.3195 -235.3195 4.712534 5.6398875 6.0457219 2.4519927 -235.3195 0 595200 -235.31964 -235.31964 2.024823 5.0440506 5.1131324 -4.082714 -235.31964 0 595300 -235.3197 -235.3197 -0.38322904 -0.4377167 -0.66898944 -0.042980981 -235.3197 0 595400 -235.31971 -235.31971 0.3821772 0.33644761 0.70735834 0.10272564 -235.31971 0 595500 -235.31971 -235.31971 -0.059677735 -0.096383707 0.00034385058 -0.08299335 -235.31971 0 595600 -235.31971 -235.31971 0.0010988043 0.037064055 -0.030086889 -0.003680753 -235.31971 0 595700 -235.31971 -235.31971 -0.0080189435 -0.0036489283 -0.01802432 -0.0023835822 -235.31971 0 595800 -235.31971 -235.31971 -0.0037852033 -0.0060683282 -0.009814855 0.0045275733 -235.31971 0 595900 -235.31971 -235.31971 -0.00065330007 -0.00055264341 -0.00078301433 -0.00062424247 -235.31971 0 596000 -235.31971 -235.31971 -0.00016697228 -0.00018107179 -0.00014702565 -0.00017281939 -235.31971 0 596100 -235.31971 -235.31971 -2.1076134e-05 -6.2847809e-05 -3.5506638e-05 3.5126046e-05 -235.31971 0 596131 -235.31971 -235.31971 1.3419033e-06 6.2868883e-07 2.1162883e-06 1.2807328e-06 -235.31971 0 Loop time of 1.34147 on 1 procs for 1423 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.317684386 -235.319706485 -235.319706485 Force two-norm initial, final = 0.61225 1.03706e-08 Force max component initial, final = 0.517586 4.53693e-09 Final line search alpha, max atom move = 0.5 2.26846e-09 Iterations, force evaluations = 1423 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77012 | 0.77012 | 0.77012 | 0.0 | 57.41 Neigh | 0.3867 | 0.3867 | 0.3867 | 0.0 | 28.83 Comm | 0.067274 | 0.067274 | 0.067274 | 0.0 | 5.01 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.02 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.10 Other | | 0.1157 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 862 Dangerous builds = 765 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596131 -235.32813 -235.32813 -169.3503 -83.389261 -131.68087 -292.98077 -235.32813 0 596200 -235.33365 -235.33365 -26.915813 -33.604672 -39.25431 -7.8884582 -235.33365 0 596300 -235.335 -235.335 13.703351 17.772058 12.653171 10.684824 -235.335 0 596400 -235.33502 -235.33502 0.3289969 0.49314379 0.31296721 0.18087971 -235.33502 0 596500 -235.33502 -235.33502 -0.10282442 -0.10149367 -0.10241324 -0.10456635 -235.33502 0 596600 -235.33502 -235.33502 0.055899613 0.14840198 -0.013984959 0.033281821 -235.33502 0 596700 -235.33502 -235.33502 0.00375839 0.013551237 -0.0083780888 0.0061020217 -235.33502 0 596800 -235.33502 -235.33502 0.0065907126 0.021628991 -0.013500257 0.011643403 -235.33502 0 596900 -235.33502 -235.33502 -0.053339276 -0.044670501 -0.06841406 -0.046933266 -235.33502 0 597000 -235.33502 -235.33502 -0.00076485316 -0.00081019231 -0.0010381634 -0.00044620377 -235.33502 0 597100 -235.33502 -235.33502 -6.2637452e-05 -0.00021586778 -7.7575671e-05 0.00010553109 -235.33502 0 597113 -235.33502 -235.33502 0.00010398966 0.00027680554 8.9783108e-05 -5.4619673e-05 -235.33502 0 Loop time of 0.53593 on 1 procs for 982 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328133415 -235.335016173 -235.335016173 Force two-norm initial, final = 0.719295 6.37102e-07 Force max component initial, final = 0.628042 5.92674e-07 Final line search alpha, max atom move = 1 5.92674e-07 Iterations, force evaluations = 982 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34533 | 0.34533 | 0.34533 | 0.0 | 64.44 Neigh | 0.10099 | 0.10099 | 0.10099 | 0.0 | 18.84 Comm | 0.035449 | 0.035449 | 0.035449 | 0.0 | 6.61 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.04 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.16 Other | | 0.0531 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 206 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597113 -235.35551 -235.35551 -122.9958 -65.305217 -66.842501 -236.83969 -235.35551 0 597200 -235.35818 -235.35818 31.31172 22.720299 14.644187 56.570674 -235.35818 0 597300 -235.35878 -235.35878 -13.725879 -16.374482 -19.299777 -5.5033787 -235.35878 0 597400 -235.35898 -235.35898 -4.2174089 -1.8369436 0.62496918 -11.440252 -235.35898 0 597500 -235.35907 -235.35907 5.2347006 4.2768 3.2873505 8.1399514 -235.35907 0 597600 -235.35912 -235.35912 -4.5952535 -5.5921152 -6.7534503 -1.4401951 -235.35912 0 597700 -235.35933 -235.35933 -6.1660965 -8.7171892 -4.6634925 -5.1176078 -235.35933 0 597800 -235.35937 -235.35937 -0.045977307 -0.058575725 -0.024202017 -0.055154178 -235.35937 0 597900 -235.35937 -235.35937 -0.4508777 -0.16604269 -1.2110482 0.024457834 -235.35937 0 598000 -235.35937 -235.35937 -0.06537537 -0.082007866 -0.094137172 -0.019981073 -235.35937 0 598100 -235.35937 -235.35937 -0.03414695 0.013771865 -0.026958718 -0.089253995 -235.35937 0 598200 -235.35937 -235.35937 0.11048195 0.079577706 0.12330463 0.12856351 -235.35937 0 598300 -235.35937 -235.35937 -0.0044220816 -0.0094933256 -0.0086562964 0.0048833773 -235.35937 0 598400 -235.35937 -235.35937 -0.00048142518 -0.0016135243 0.00049248584 -0.00032323706 -235.35937 0 598500 -235.35937 -235.35937 8.2632046e-05 0.00011366587 -4.1753019e-05 0.00017598328 -235.35937 0 Loop time of 1.21827 on 1 procs for 1387 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.355505241 -235.359368133 -235.359368133 Force two-norm initial, final = 0.556908 4.96303e-07 Force max component initial, final = 0.507347 3.77068e-07 Final line search alpha, max atom move = 1 3.77068e-07 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7378 | 0.7378 | 0.7378 | 0.0 | 60.56 Neigh | 0.28513 | 0.28513 | 0.28513 | 0.0 | 23.40 Comm | 0.078322 | 0.078322 | 0.078322 | 0.0 | 6.43 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.10 Other | | 0.1156 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 983 Dangerous builds = 873 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598500 -235.37467 -235.37467 5.059019 5.5755612 32.725943 -23.124447 -235.37467 0 598600 -235.37484 -235.37484 -0.58590352 -0.41107655 -0.71883913 -0.62779489 -235.37484 0 598700 -235.37484 -235.37484 0.23416101 0.42020604 -0.038895437 0.32117242 -235.37484 0 598800 -235.37484 -235.37484 0.094506897 -0.017570064 0.20810289 0.092987867 -235.37484 0 598900 -235.37484 -235.37484 -0.00015210329 -0.058597295 0.07702308 -0.018882095 -235.37484 0 598998 -235.37484 -235.37484 -0.01883814 -0.019970557 -0.02087005 -0.015673812 -235.37484 0 Loop time of 0.426619 on 1 procs for 498 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374673211 -235.374841385 -235.374841385 Force two-norm initial, final = 0.0918352 7.05025e-05 Force max component initial, final = 0.0700791 4.46854e-05 Final line search alpha, max atom move = 1 4.46854e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25699 | 0.25699 | 0.25699 | 0.0 | 60.24 Neigh | 0.087291 | 0.087291 | 0.087291 | 0.0 | 20.46 Comm | 0.010492 | 0.010492 | 0.010492 | 0.0 | 2.46 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.10 Other | | 0.07134 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 146 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 : 598998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598998 -235.37564 -235.37564 101.64811 58.022272 88.170621 158.75143 -235.37564 0 599000 -235.37572 -235.37572 14.179927 13.077566 18.008647 11.453567 -235.37572 0 599100 -235.37641 -235.37641 -0.80598297 -0.18864104 -0.46327686 -1.766031 -235.37641 0 599200 -235.37644 -235.37644 0.29027324 0.1050386 0.27246231 0.49331879 -235.37644 0 599300 -235.37644 -235.37644 -0.0024111635 0.0044855371 0.0056877444 -0.017406772 -235.37644 0 599400 -235.37644 -235.37644 -0.012146465 -0.0072210692 0.0016722561 -0.030890582 -235.37644 0 599496 -235.37644 -235.37644 -8.9391986e-06 0.0022702092 0.0012571708 -0.0035541976 -235.37644 0 Loop time of 0.229015 on 1 procs for 498 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.375641629 -235.376435688 -235.376435688 Force two-norm initial, final = 0.411788 9.46626e-06 Force max component initial, final = 0.339952 7.61076e-06 Final line search alpha, max atom move = 1 7.61076e-06 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15361 | 0.15361 | 0.15361 | 0.0 | 67.08 Neigh | 0.038126 | 0.038126 | 0.038126 | 0.0 | 16.65 Comm | 0.0095162 | 0.0095162 | 0.0095162 | 0.0 | 4.16 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.04 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.20 Other | | 0.02722 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 100 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599496 -235.36799 -235.36799 172.75449 103.08921 117.77148 297.40277 -235.36799 0 599500 -235.36878 -235.36878 105.76542 233.94903 141.63325 -58.286027 -235.36878 0 599600 -235.37092 -235.37092 9.9175556 7.5564485 6.642505 15.553713 -235.37092 0 599700 -235.371 -235.371 -7.9263809 -9.6501203 -10.271937 -3.8570853 -235.371 0 599800 -235.37106 -235.37106 -1.7715209 0.0020694837 0.66938613 -5.9860183 -235.37106 0 599900 -235.37128 -235.37128 -0.34391776 0.13748155 0.30998986 -1.4792247 -235.37128 0 600000 -235.37132 -235.37132 -1.007787 -0.71087968 -0.51260147 -1.7998798 -235.37132 0 600100 -235.37133 -235.37133 -0.0503872 -0.043215274 -0.13704323 0.029096907 -235.37133 0 600200 -235.37133 -235.37133 -1.017869 -0.67471812 -1.1263671 -1.2525216 -235.37133 0 600300 -235.37133 -235.37133 0.0093052077 -0.096097685 0.10530615 0.018707156 -235.37133 0 600400 -235.37133 -235.37133 0.0090871797 0.0015687657 -0.024963114 0.050655887 -235.37133 0 600500 -235.37133 -235.37133 0.049386911 0.028504145 0.041594971 0.078061616 -235.37133 0 600600 -235.37133 -235.37133 0.014172281 0.025859611 -0.011758764 0.028415997 -235.37133 0 600700 -235.37133 -235.37133 0.056510036 0.073389506 0.047122622 0.049017979 -235.37133 0 600795 -235.37133 -235.37133 -0.00078133863 0.0021974003 -0.0027473029 -0.0017941133 -235.37133 0 Loop time of 1.30722 on 1 procs for 1299 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.367986462 -235.371326235 -235.371326235 Force two-norm initial, final = 0.729354 1.21273e-05 Force max component initial, final = 0.636999 5.88619e-06 Final line search alpha, max atom move = 1 5.88619e-06 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78933 | 0.78933 | 0.78933 | 0.0 | 60.38 Neigh | 0.35432 | 0.35432 | 0.35432 | 0.0 | 27.10 Comm | 0.034443 | 0.034443 | 0.034443 | 0.0 | 2.63 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.10 Other | | 0.1275 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 747 Dangerous builds = 674 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600795 -235.36146 -235.36146 175.54802 104.22957 122.64952 299.76499 -235.36146 0 600800 -235.36244 -235.36244 -150.44943 -7.9491666 -123.95109 -319.44802 -235.36244 0 600900 -235.36434 -235.36434 0.71545852 0.31296219 0.31784887 1.5155645 -235.36434 0 601000 -235.36438 -235.36438 -0.13211228 -1.1646067 0.51157676 0.2566931 -235.36438 0 601100 -235.36438 -235.36438 -0.043143199 0.17971169 -0.26369868 -0.045442613 -235.36438 0 601200 -235.36438 -235.36438 0.0097711586 0.055191443 0.011609235 -0.037487202 -235.36438 0 601300 -235.36438 -235.36438 0.00082133739 0.012242979 -0.0042744532 -0.0055045139 -235.36438 0 601400 -235.36438 -235.36438 0.00043864754 0.0032184624 -0.0036306125 0.0017280927 -235.36438 0 601500 -235.36438 -235.36438 0.017095274 0.01539784 0.017691202 0.018196781 -235.36438 0 601567 -235.36438 -235.36438 -1.4289435e-05 -9.6659274e-06 -0.00017888743 0.00014568505 -235.36438 0 Loop time of 0.625648 on 1 procs for 772 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.361458345 -235.36438204 -235.36438204 Force two-norm initial, final = 0.737832 5.19225e-07 Force max component initial, final = 0.6423 3.83391e-07 Final line search alpha, max atom move = 1 3.83391e-07 Iterations, force evaluations = 772 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4953 | 0.4953 | 0.4953 | 0.0 | 79.17 Neigh | 0.043797 | 0.043797 | 0.043797 | 0.0 | 7.00 Comm | 0.030108 | 0.030108 | 0.030108 | 0.0 | 4.81 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.12 Other | | 0.05557 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 118 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601567 -235.3504 -235.3504 139.09541 70.165392 110.14377 236.97707 -235.3504 0 601600 -235.35157 -235.35157 -9.1626691 -19.302119 -19.890887 11.704998 -235.35157 0 601700 -235.35182 -235.35182 -0.77208514 -3.1443259 1.4666556 -0.63858508 -235.35182 0 601800 -235.35183 -235.35183 0.53976473 1.1077351 1.7182758 -1.2067167 -235.35183 0 601900 -235.35183 -235.35183 0.2746866 0.27032969 0.047216338 0.50651378 -235.35183 0 602000 -235.35183 -235.35183 0.0006414272 -0.00069484224 0.0067279937 -0.0041088699 -235.35183 0 602100 -235.35183 -235.35183 -8.8256496e-05 -0.00023433733 -0.00038805989 0.00035762773 -235.35183 0 602200 -235.35183 -235.35183 -3.2990664e-05 -3.9375474e-05 -4.5335115e-05 -1.4261402e-05 -235.35183 0 602300 -235.35183 -235.35183 -1.12861e-07 7.0491413e-07 8.3109202e-07 -1.8745891e-06 -235.35183 0 602400 -235.35183 -235.35183 -1.1275869e-07 -1.2001476e-07 -9.0629856e-08 -1.2763145e-07 -235.35183 0 602496 -235.35183 -235.35183 -1.6837958e-09 -8.8740327e-10 -5.2987413e-09 1.1347572e-09 -235.35183 0 Loop time of 0.755367 on 1 procs for 929 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.350403683 -235.351829402 -235.351829402 Force two-norm initial, final = 0.585484 1.48761e-11 Force max component initial, final = 0.507954 1.13586e-11 Final line search alpha, max atom move = 1 1.13586e-11 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55038 | 0.55038 | 0.55038 | 0.0 | 72.86 Neigh | 0.096319 | 0.096319 | 0.096319 | 0.0 | 12.75 Comm | 0.029185 | 0.029185 | 0.029185 | 0.0 | 3.86 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.11 Other | | 0.07846 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 174 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602496 -235.32921 -235.32921 98.219265 23.353087 85.977934 185.32677 -235.32921 0 602500 -235.32937 -235.32937 2.116947 35.882414 -0.76964053 -28.761932 -235.32937 0 602600 -235.33004 -235.33004 5.6185867 1.6588332 10.735453 4.4614737 -235.33004 0 602700 -235.33005 -235.33005 0.42748187 0.34893825 0.52294982 0.41055754 -235.33005 0 602800 -235.33005 -235.33005 -0.30802296 -0.48658148 -0.10426185 -0.33322556 -235.33005 0 602900 -235.33005 -235.33005 0.064876945 0.13560839 0.032878245 0.026144204 -235.33005 0 603000 -235.33005 -235.33005 0.053505576 0.057909174 0.070874449 0.031733105 -235.33005 0 603100 -235.33005 -235.33005 0.015019978 0.024394015 0.029357477 -0.0086915583 -235.33005 0 603200 -235.33005 -235.33005 -0.059999273 -0.016195171 -0.13643581 -0.027366839 -235.33005 0 603300 -235.33005 -235.33005 0.0011434136 0.001202674 0.0010654632 0.0011621035 -235.33005 0 603351 -235.33005 -235.33005 0.00010050696 0.00010054173 0.00012727315 7.370599e-05 -235.33005 0 Loop time of 0.364669 on 1 procs for 855 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329210295 -235.330051034 -235.330051034 Force two-norm initial, final = 0.445311 3.94833e-07 Force max component initial, final = 0.39735 2.72871e-07 Final line search alpha, max atom move = 1 2.72871e-07 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25312 | 0.25312 | 0.25312 | 0.0 | 69.41 Neigh | 0.052419 | 0.052419 | 0.052419 | 0.0 | 14.37 Comm | 0.014518 | 0.014518 | 0.014518 | 0.0 | 3.98 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.04 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.20 Other | | 0.04372 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 119 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603351 -235.29947 -235.29947 74.42877 -8.0012153 60.873604 170.41392 -235.29947 0 603400 -235.3002 -235.3002 -2.438782 -6.9319925 -5.7379559 5.3536024 -235.3002 0 603500 -235.30028 -235.30028 0.22453286 0.63265645 0.19248109 -0.15153895 -235.30028 0 603600 -235.30029 -235.30029 0.040692744 0.0036940542 0.064241231 0.054142947 -235.30029 0 603700 -235.3003 -235.3003 0.0098699354 -0.022520916 0.019410352 0.03272037 -235.3003 0 603800 -235.3003 -235.3003 -0.036434281 -0.040169096 -0.030752867 -0.038380881 -235.3003 0 603900 -235.3003 -235.3003 -0.030852811 -0.034331223 -0.026351422 -0.031875788 -235.3003 0 603910 -235.3003 -235.3003 -0.0071492918 -0.0065970359 -0.0054501494 -0.00940069 -235.3003 0 Loop time of 0.40532 on 1 procs for 559 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.299466968 -235.300295065 -235.300295065 Force two-norm initial, final = 0.393786 3.5033e-05 Force max component initial, final = 0.365443 2.01553e-05 Final line search alpha, max atom move = 1 2.01553e-05 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27772 | 0.27772 | 0.27772 | 0.0 | 68.52 Neigh | 0.075529 | 0.075529 | 0.075529 | 0.0 | 18.63 Comm | 0.024291 | 0.024291 | 0.024291 | 0.0 | 5.99 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.12 Other | | 0.0272 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 220 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603910 -235.26786 -235.26786 98.305465 26.792841 52.896567 215.22699 -235.26786 0 604000 -235.26941 -235.26941 -2.9039969 -2.6673667 -4.5170189 -1.527605 -235.26941 0 604100 -235.26944 -235.26944 0.12061955 0.21266917 0.0321079 0.11708158 -235.26944 0 604200 -235.26944 -235.26944 -0.073773844 -0.32879262 -0.053710573 0.16118166 -235.26944 0 604300 -235.26944 -235.26944 0.049322513 0.13549774 -0.17570135 0.18817115 -235.26944 0 604400 -235.26944 -235.26944 0.0076380855 -0.033604295 -0.0037667856 0.060285337 -235.26944 0 604500 -235.26944 -235.26944 0.00804434 0.0077097792 0.0074284271 0.0089948137 -235.26944 0 604600 -235.26944 -235.26944 0.00023683383 0.00015222964 0.00016454263 0.00039372922 -235.26944 0 604621 -235.26944 -235.26944 -6.3470069e-07 -8.0082912e-07 -1.4281436e-06 3.2487069e-07 -235.26944 0 Loop time of 0.282626 on 1 procs for 711 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.267856717 -235.269436275 -235.269436275 Force two-norm initial, final = 0.487187 9.00754e-08 Force max component initial, final = 0.461601 1.9188e-08 Final line search alpha, max atom move = 0.5 9.59398e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19713 | 0.19713 | 0.19713 | 0.0 | 69.75 Neigh | 0.038363 | 0.038363 | 0.038363 | 0.0 | 13.57 Comm | 0.012194 | 0.012194 | 0.012194 | 0.0 | 4.31 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.23 Other | | 0.03418 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 126 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 : 604621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604621 -235.24512 -235.24512 133.11749 93.76895 40.743785 264.83974 -235.24512 0 604700 -235.24807 -235.24807 3.6009381 3.5649804 3.7212 3.5166339 -235.24807 0 604800 -235.24813 -235.24813 -2.0010267 -2.3120488 -2.1074153 -1.5836161 -235.24813 0 604900 -235.24813 -235.24813 -0.42190273 -0.38301295 -0.60979886 -0.27289638 -235.24813 0 605000 -235.24813 -235.24813 0.12206581 0.099992959 0.14029766 0.1259068 -235.24813 0 605100 -235.24813 -235.24813 -0.0018834442 -0.0068074738 -0.00025901132 0.0014161524 -235.24813 0 605200 -235.24813 -235.24813 -0.00011406886 0.0028373204 0.0011770295 -0.0043565564 -235.24813 0 605300 -235.24813 -235.24813 0.00025838943 5.5679069e-06 0.00046705484 0.00030254555 -235.24813 0 605400 -235.24813 -235.24813 1.2172765e-07 6.4630222e-08 1.8194057e-07 1.1861217e-07 -235.24813 0 605403 -235.24813 -235.24813 6.1151519e-10 1.6188886e-08 -1.4948243e-08 5.9390275e-10 -235.24813 0 Loop time of 0.443608 on 1 procs for 782 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.245116541 -235.248132508 -235.248132508 Force two-norm initial, final = 0.620515 9.86692e-11 Force max component initial, final = 0.568113 3.47245e-11 Final line search alpha, max atom move = 0.5 1.73622e-11 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33847 | 0.33847 | 0.33847 | 0.0 | 76.30 Neigh | 0.018512 | 0.018512 | 0.018512 | 0.0 | 4.17 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 3.03 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.15 Other | | 0.07238 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 81 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 : 605403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605403 -235.24055 -235.24055 115.78715 106.64014 25.518267 215.20304 -235.24055 0 605500 -235.24228 -235.24228 -6.8690973 -6.1700174 -6.1406201 -8.2966544 -235.24228 0 605600 -235.24233 -235.24233 -0.54528921 -10.305567 -10.523192 19.192891 -235.24233 0 605700 -235.24245 -235.24245 4.7156495 6.1246534 3.5553229 4.4669721 -235.24245 0 605800 -235.24245 -235.24245 -0.1421035 -0.1157327 -0.16364146 -0.14693634 -235.24245 0 605900 -235.24245 -235.24245 -0.0069293547 0.0036611901 -0.018437095 -0.0060121598 -235.24245 0 606000 -235.24245 -235.24245 -0.00946357 -0.007592354 -0.010365221 -0.010433135 -235.24245 0 606100 -235.24245 -235.24245 -0.0031165513 -0.0028599061 -0.0030248199 -0.003464928 -235.24245 0 606200 -235.24245 -235.24245 -0.00023355747 -0.0020160113 2.224876e-06 0.0013131141 -235.24245 0 606300 -235.24245 -235.24245 -0.00045388855 -0.00032416394 -0.00081092028 -0.00022658143 -235.24245 0 606400 -235.24245 -235.24245 -0.00010083881 -0.00011804772 -0.00010848587 -7.5982828e-05 -235.24245 0 606500 -235.24245 -235.24245 1.0159159e-05 -3.1699115e-07 3.0612197e-06 2.7733247e-05 -235.24245 0 606525 -235.24245 -235.24245 4.77472e-06 3.6475122e-05 2.8191002e-05 -5.0341964e-05 -235.24245 0 Loop time of 0.576473 on 1 procs for 1122 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.240552662 -235.242450668 -235.242450668 Force two-norm initial, final = 0.527437 1.4692e-07 Force max component initial, final = 0.461767 1.08012e-07 Final line search alpha, max atom move = 1 1.08012e-07 Iterations, force evaluations = 1122 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36019 | 0.36019 | 0.36019 | 0.0 | 62.48 Neigh | 0.12017 | 0.12017 | 0.12017 | 0.0 | 20.85 Comm | 0.024124 | 0.024124 | 0.024124 | 0.0 | 4.18 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.16 Other | | 0.07085 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 448 Dangerous builds = 417 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606525 -235.24156 -235.24156 20.638017 6.9942988 9.2486308 45.67112 -235.24156 0 606600 -235.24162 -235.24162 -0.17698182 -0.32415809 0.23417102 -0.44095838 -235.24162 0 606700 -235.24163 -235.24163 -0.092184448 -0.056028921 -0.12300687 -0.097517556 -235.24163 0 606800 -235.24163 -235.24163 -0.0034831193 -0.0086133561 -0.0044811534 0.0026451515 -235.24163 0 606881 -235.24163 -235.24163 -1.3770732e-05 1.3587299e-05 -2.9697169e-05 -2.5202325e-05 -235.24163 0 Loop time of 0.227117 on 1 procs for 356 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.241558127 -235.241625058 -235.241625058 Force two-norm initial, final = 0.102728 1.59094e-06 Force max component initial, final = 0.0980184 3.7322e-07 Final line search alpha, max atom move = 0.5 1.8661e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20048 | 0.20048 | 0.20048 | 0.0 | 88.27 Neigh | 0.0059965 | 0.0059965 | 0.0059965 | 0.0 | 2.64 Comm | 0.0051234 | 0.0051234 | 0.0051234 | 0.0 | 2.26 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.12 Other | | 0.01519 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606881 -235.24144 -235.24144 4.3969685 1.3764274 2.0116659 9.8028122 -235.24144 0 606900 -235.24144 -235.24144 1.1644518 1.7448752 0.087171886 1.6613082 -235.24144 0 607000 -235.24144 -235.24144 0.10996159 0.1393391 0.072919741 0.11762594 -235.24144 0 607100 -235.24144 -235.24144 0.0029707966 -0.0027519199 0.0049005496 0.0067637601 -235.24144 0 607200 -235.24144 -235.24144 -3.392143e-06 4.4562373e-06 -5.3195513e-05 3.8562847e-05 -235.24144 0 607237 -235.24144 -235.24144 1.4798994e-05 1.4926371e-05 1.4395237e-05 1.5075375e-05 -235.24144 0 Loop time of 0.204857 on 1 procs for 356 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.241440819 -235.241443865 -235.241443865 Force two-norm initial, final = 0.0220154 1.00698e-07 Force max component initial, final = 0.0210392 3.2355e-08 Final line search alpha, max atom move = 0.5 1.61775e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1694 | 0.1694 | 0.1694 | 0.0 | 82.69 Neigh | 0.0025198 | 0.0025198 | 0.0025198 | 0.0 | 1.23 Comm | 0.0047679 | 0.0047679 | 0.0047679 | 0.0 | 2.33 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.14 Other | | 0.02783 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607237 -235.24189 -235.24189 -11.144334 -3.537313 -5.1134141 -24.782276 -235.24189 0 607300 -235.24191 -235.24191 -1.5284631 -1.8638232 -1.0014869 -1.7200793 -235.24191 0 607400 -235.24191 -235.24191 0.072066232 0.025117643 0.11385472 0.077226335 -235.24191 0 607500 -235.24191 -235.24191 0.018981452 0.022388958 -0.0078915299 0.042446929 -235.24191 0 607600 -235.24191 -235.24191 0.0011612438 -0.0012826077 -0.0024995303 0.0072658695 -235.24191 0 607700 -235.24191 -235.24191 5.1856274e-05 2.3000633e-05 4.0856896e-05 9.1711294e-05 -235.24191 0 607800 -235.24191 -235.24191 7.75463e-07 9.598622e-07 8.0951287e-07 5.5701393e-07 -235.24191 0 607846 -235.24191 -235.24191 5.1305988e-08 -2.5018197e-08 -3.8179163e-08 2.1711532e-07 -235.24191 0 Loop time of 0.433551 on 1 procs for 609 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.241888177 -235.241908063 -235.241908063 Force two-norm initial, final = 0.0556893 4.90801e-10 Force max component initial, final = 0.0531892 4.66001e-10 Final line search alpha, max atom move = 1 4.66001e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31416 | 0.31416 | 0.31416 | 0.0 | 72.46 Neigh | 0.03021 | 0.03021 | 0.03021 | 0.0 | 6.97 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 6.01 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.12 Other | | 0.06252 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 66 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 : 607846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607846 -235.24319 -235.24319 -40.180598 -26.485674 -12.480256 -81.575865 -235.24319 0 607900 -235.24336 -235.24336 -4.2155469 0.06370555 -0.15249891 -12.557847 -235.24336 0 608000 -235.24342 -235.24342 5.0404546 3.4686253 3.6076228 8.0451159 -235.24342 0 608100 -235.24347 -235.24347 -0.17526859 -0.164718 -0.13024023 -0.23084754 -235.24347 0 608200 -235.24347 -235.24347 0.028527407 -0.12488834 0.099386492 0.11108407 -235.24347 0 608300 -235.24347 -235.24347 -0.024092643 -0.021317136 -0.027776626 -0.023184168 -235.24347 0 608400 -235.24347 -235.24347 -0.0050975477 -0.0042697596 -0.002478653 -0.0085442304 -235.24347 0 608500 -235.24347 -235.24347 -0.0046084158 -0.0056601003 -0.0054369087 -0.0027282385 -235.24347 0 608600 -235.24347 -235.24347 -1.8895748e-08 5.6745844e-08 -1.227312e-07 9.2981143e-09 -235.24347 0 608700 -235.24347 -235.24347 1.8474096e-08 8.5433409e-09 1.063196e-08 3.6246988e-08 -235.24347 0 608738 -235.24347 -235.24347 -4.1824478e-09 -2.0983042e-08 -7.7552245e-09 1.6190923e-08 -235.24347 0 Loop time of 0.749698 on 1 procs for 892 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.243189865 -235.243469439 -235.243469439 Force two-norm initial, final = 0.189156 7.3464e-11 Force max component initial, final = 0.17508 4.5033e-11 Final line search alpha, max atom move = 1 4.5033e-11 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45669 | 0.45669 | 0.45669 | 0.0 | 60.92 Neigh | 0.16944 | 0.16944 | 0.16944 | 0.0 | 22.60 Comm | 0.053089 | 0.053089 | 0.053089 | 0.0 | 7.08 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.10 Other | | 0.06956 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 416 Dangerous builds = 395 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608738 -235.25266 -235.25266 -124.27709 -113.02594 -24.061675 -235.74365 -235.25266 0 608800 -235.25545 -235.25545 -7.3585664 -11.157054 -9.9650931 -0.95355196 -235.25545 0 608900 -235.25554 -235.25554 2.6641404 3.1268752 0.52365832 4.3418877 -235.25554 0 609000 -235.25554 -235.25554 -0.040212957 0.11950224 -0.19314642 -0.046994697 -235.25554 0 609100 -235.25554 -235.25554 0.13594261 0.16921535 0.11401178 0.1246007 -235.25554 0 609200 -235.25554 -235.25554 -0.0045429659 0.0067183551 -0.0059032718 -0.014443981 -235.25554 0 609300 -235.25554 -235.25554 0.00076353189 0.00023993711 0.0022159554 -0.00016529681 -235.25554 0 609400 -235.25554 -235.25554 -0.0017559553 -0.0023285265 -0.001246399 -0.0016929404 -235.25554 0 609453 -235.25554 -235.25554 -1.4644112e-06 -2.5864102e-05 1.6145498e-08 2.1454723e-05 -235.25554 0 Loop time of 0.325206 on 1 procs for 715 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.252658847 -235.255539544 -235.255539544 Force two-norm initial, final = 0.573525 3.76669e-07 Force max component initial, final = 0.505918 1.19281e-07 Final line search alpha, max atom move = 0.5 5.96407e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21795 | 0.21795 | 0.21795 | 0.0 | 67.02 Neigh | 0.045379 | 0.045379 | 0.045379 | 0.0 | 13.95 Comm | 0.01632 | 0.01632 | 0.01632 | 0.0 | 5.02 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.23 Other | | 0.04469 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 167 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 : 609453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609453 -235.27992 -235.27992 -118.95725 -76.804915 -34.911202 -245.15565 -235.27992 0 609500 -235.28149 -235.28149 -27.75036 -23.81924 -24.666782 -34.765057 -235.28149 0 609600 -235.28209 -235.28209 -7.0398933 -15.408989 -12.795333 7.0846422 -235.28209 0 609700 -235.28221 -235.28221 9.7247633 12.138527 11.313712 5.7220512 -235.28221 0 609800 -235.28238 -235.28238 -3.3455159 -3.7249184 -5.2759896 -1.0356399 -235.28238 0 609900 -235.28242 -235.28242 0.039068341 -0.32534646 0.18032601 0.26222547 -235.28242 0 610000 -235.28242 -235.28242 0.12242216 0.0052458792 0.14887439 0.21314622 -235.28242 0 610100 -235.28242 -235.28242 0.086380129 0.18454962 -0.086162342 0.16075311 -235.28242 0 610200 -235.28242 -235.28242 0.056991739 0.077027598 0.037653632 0.056293988 -235.28242 0 610300 -235.28242 -235.28242 0.013270093 0.00047623661 -0.00287879 0.042212831 -235.28242 0 610400 -235.28242 -235.28242 0.0047924242 -0.0035818255 0.0066584316 0.011300666 -235.28242 0 610488 -235.28242 -235.28242 0.0051618486 0.0060653445 0.0089625815 0.00045761991 -235.28242 0 Loop time of 0.551092 on 1 procs for 1035 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.279923128 -235.282417554 -235.282417554 Force two-norm initial, final = 0.566595 2.72565e-05 Force max component initial, final = 0.525967 1.92179e-05 Final line search alpha, max atom move = 1 1.92179e-05 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.312 | 0.312 | 0.312 | 0.0 | 56.61 Neigh | 0.14416 | 0.14416 | 0.14416 | 0.0 | 26.16 Comm | 0.030282 | 0.030282 | 0.030282 | 0.0 | 5.49 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.18 Other | | 0.06348 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 590 Dangerous builds = 528 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610488 -235.3128 -235.3128 -79.841822 -9.7225035 -45.347784 -184.45518 -235.3128 0 610500 -235.31318 -235.31318 -31.758695 12.69895 4.5308793 -112.50591 -235.31318 0 610600 -235.31381 -235.31381 -2.7528558 -6.7923723 -5.990434 4.5242388 -235.31381 0 610700 -235.3139 -235.3139 -1.6106137 -2.1828527 -2.065818 -0.58317043 -235.3139 0 610800 -235.31393 -235.31393 -0.80163233 -0.90216782 -1.1610319 -0.34169732 -235.31393 0 610900 -235.31393 -235.31393 0.10611475 0.071591005 0.16060682 0.086146422 -235.31393 0 611000 -235.31393 -235.31393 0.17413722 0.016829295 0.38844463 0.11713773 -235.31393 0 611100 -235.31393 -235.31393 0.064310788 0.13898323 0.064048079 -0.010098946 -235.31393 0 611200 -235.31393 -235.31393 0.23365073 0.32323168 0.24538217 0.13233835 -235.31393 0 611300 -235.31393 -235.31393 0.0076212321 0.0083587798 0.015687477 -0.0011825606 -235.31393 0 611360 -235.31393 -235.31393 -0.00045016811 -0.00023861278 -9.2060849e-05 -0.0010198307 -235.31393 0 Loop time of 0.431363 on 1 procs for 872 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 = -235.312804513 -235.313932568 -235.313932568 Force two-norm initial, final = 0.414694 3.54081e-06 Force max component initial, final = 0.395641 2.18791e-06 Final line search alpha, max atom move = 1 2.18791e-06 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25091 | 0.25091 | 0.25091 | 0.0 | 58.17 Neigh | 0.091374 | 0.091374 | 0.091374 | 0.0 | 21.18 Comm | 0.022118 | 0.022118 | 0.022118 | 0.0 | 5.13 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.19 Other | | 0.06598 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 390 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611360 -235.34002 -235.34002 -76.936748 -4.7217246 -65.393249 -160.69527 -235.34002 0 611400 -235.34067 -235.34067 -59.808154 -61.682985 -60.958879 -56.782598 -235.34067 0 611500 -235.34075 -235.34075 -0.16321141 -0.077552059 -0.10911978 -0.30296239 -235.34075 0 611600 -235.34076 -235.34076 0.046003797 0.052855797 0.02677167 0.058383925 -235.34076 0 611700 -235.34076 -235.34076 0.058920953 -0.10551364 0.18067691 0.10159959 -235.34076 0 611800 -235.34076 -235.34076 -0.045383569 -0.047264712 -0.077697423 -0.011188574 -235.34076 0 611900 -235.34076 -235.34076 -0.00013694557 -0.011251001 -0.0093914025 0.020231567 -235.34076 0 612000 -235.34076 -235.34076 -0.00035886625 -0.0021512997 -0.0059680286 0.0070427295 -235.34076 0 612100 -235.34076 -235.34076 0.00013101774 0.00048642989 5.2516134e-05 -0.0001458928 -235.34076 0 612165 -235.34076 -235.34076 -0.00017640349 1.9668723e-06 0.0023762316 -0.002907409 -235.34076 0 Loop time of 0.542247 on 1 procs for 805 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.340024924 -235.340755598 -235.340755598 Force two-norm initial, final = 0.376496 9.14925e-06 Force max component initial, final = 0.344627 6.23622e-06 Final line search alpha, max atom move = 1 6.23622e-06 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37476 | 0.37476 | 0.37476 | 0.0 | 69.11 Neigh | 0.037275 | 0.037275 | 0.037275 | 0.0 | 6.87 Comm | 0.044426 | 0.044426 | 0.044426 | 0.0 | 8.19 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.02471 | 0.02471 | 0.02471 | 0.0 | 4.56 Other | | 0.06092 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 135 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 : 612165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612165 -235.35744 -235.35744 -107.30662 -44.362304 -92.617924 -184.93963 -235.35744 0 612200 -235.35825 -235.35825 -0.35897946 -0.92550594 -0.10495617 -0.046476253 -235.35825 0 612300 -235.35832 -235.35832 0.31844268 -1.4481244 0.5198176 1.8836348 -235.35832 0 612400 -235.35833 -235.35833 -0.05524224 -0.075881733 -0.066119319 -0.023725667 -235.35833 0 612500 -235.35833 -235.35833 -0.57900996 -0.60963305 -0.40583288 -0.72156397 -235.35833 0 612600 -235.35833 -235.35833 0.00024736989 0.00025951898 0.00022111518 0.0002614755 -235.35833 0 612700 -235.35833 -235.35833 3.4056938e-06 3.9397971e-06 3.0977944e-06 3.1794899e-06 -235.35833 0 612728 -235.35833 -235.35833 -2.2866201e-06 -2.4597e-06 -3.1343435e-06 -1.2658167e-06 -235.35833 0 Loop time of 0.226725 on 1 procs for 563 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.357437765 -235.358328309 -235.358328309 Force two-norm initial, final = 0.457162 8.96533e-09 Force max component initial, final = 0.396565 6.7209e-09 Final line search alpha, max atom move = 1 6.7209e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16183 | 0.16183 | 0.16183 | 0.0 | 71.38 Neigh | 0.021641 | 0.021641 | 0.021641 | 0.0 | 9.55 Comm | 0.010685 | 0.010685 | 0.010685 | 0.0 | 4.71 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.06 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.27 Other | | 0.03184 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 612728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612728 -235.36614 -235.36614 -143.52983 -86.667784 -114.64072 -229.28099 -235.36614 0 612800 -235.36704 -235.36704 -23.999804 -21.253243 -20.443359 -30.30281 -235.36704 0 612900 -235.36739 -235.36739 -4.1542937 -11.036164 -12.779138 11.352421 -235.36739 0 613000 -235.36753 -235.36753 7.2450774 10.220771 10.9314 0.58306116 -235.36753 0 613100 -235.36769 -235.36769 2.8877051 -0.033439923 -0.92994264 9.6264977 -235.36769 0 613200 -235.3678 -235.3678 -0.54785851 -0.76376254 -0.7810124 -0.098800594 -235.3678 0 613300 -235.3678 -235.3678 -0.073771383 -0.25918071 0.012842264 0.025024296 -235.3678 0 613400 -235.3678 -235.3678 -0.021651819 0.037177247 -0.099629045 -0.0025036594 -235.3678 0 613500 -235.3678 -235.3678 0.10208392 0.11028682 0.081291471 0.11467348 -235.3678 0 613600 -235.3678 -235.3678 -0.011520004 -0.011202398 -0.014688293 -0.0086693216 -235.3678 0 613700 -235.3678 -235.3678 -6.4895998e-06 1.2464457e-05 5.1339178e-05 -8.3272435e-05 -235.3678 0 613800 -235.3678 -235.3678 -2.6548916e-06 -4.5434221e-06 -2.6834469e-06 -7.3780577e-07 -235.3678 0 613844 -235.3678 -235.3678 -1.7294809e-10 -2.7666367e-07 7.5355165e-07 -4.7740682e-07 -235.3678 0 Loop time of 0.567172 on 1 procs for 1116 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.366141882 -235.367802559 -235.367802559 Force two-norm initial, final = 0.584709 2.04065e-09 Force max component initial, final = 0.491539 1.61526e-09 Final line search alpha, max atom move = 1 1.61526e-09 Iterations, force evaluations = 1116 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31878 | 0.31878 | 0.31878 | 0.0 | 56.20 Neigh | 0.1523 | 0.1523 | 0.1523 | 0.0 | 26.85 Comm | 0.031576 | 0.031576 | 0.031576 | 0.0 | 5.57 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.19 Other | | 0.06328 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 699 Dangerous builds = 634 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613844 -235.37087 -235.37087 -162.31433 -106.66956 -115.84942 -264.42401 -235.37087 0 613900 -235.3722 -235.3722 25.973193 33.473151 35.948151 8.4982755 -235.3722 0 614000 -235.37304 -235.37304 -20.322912 -17.484916 -16.407613 -27.076207 -235.37304 0 614100 -235.37331 -235.37331 -5.1227154 -9.9483943 -11.804128 6.3843759 -235.37331 0 614200 -235.37356 -235.37356 21.369982 11.053363 7.0546334 46.001951 -235.37356 0 614300 -235.37368 -235.37368 0.41502307 -1.4786327 -1.5150049 4.2387068 -235.37368 0 614400 -235.37379 -235.37379 -0.15780224 -0.73685702 -0.42803303 0.69148334 -235.37379 0 614500 -235.37379 -235.37379 -0.1820618 -0.11590105 -0.22269894 -0.2075854 -235.37379 0 614600 -235.37379 -235.37379 -0.01621643 -0.0065505575 -0.0031620652 -0.038936667 -235.37379 0 614670 -235.37379 -235.37379 0.019869673 0.039801777 0.0025065733 0.017300669 -235.37379 0 Loop time of 0.803774 on 1 procs for 826 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.370869599 -235.373794871 -235.373794871 Force two-norm initial, final = 0.666311 9.69594e-05 Force max component initial, final = 0.566698 8.52515e-05 Final line search alpha, max atom move = 1 8.52515e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39225 | 0.39225 | 0.39225 | 0.0 | 48.80 Neigh | 0.26197 | 0.26197 | 0.26197 | 0.0 | 32.59 Comm | 0.073757 | 0.073757 | 0.073757 | 0.0 | 9.18 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.10 Other | | 0.07485 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 811 Dangerous builds = 712 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614670 -235.37496 -235.37496 -139.46562 -87.884025 -98.868251 -231.64458 -235.37496 0 614700 -235.37581 -235.37581 -40.687179 -37.932496 -36.470036 -47.659004 -235.37581 0 614800 -235.37661 -235.37661 -5.2040935 -13.039732 -18.300418 15.727869 -235.37661 0 614900 -235.37683 -235.37683 8.9750333 11.835247 13.823762 1.2660904 -235.37683 0 615000 -235.37692 -235.37692 -6.9120173 -6.7568555 -6.670784 -7.3084125 -235.37692 0 615100 -235.37715 -235.37715 0.017965933 -0.095817472 -0.19346703 0.3431823 -235.37715 0 615200 -235.37716 -235.37716 0.0029166651 0.29219089 -0.15275312 -0.13068777 -235.37716 0 615300 -235.37716 -235.37716 -0.019243203 -0.026307094 -0.020148286 -0.011274228 -235.37716 0 615334 -235.37716 -235.37716 -0.0036191455 -0.010507627 0.0041760926 -0.0045259017 -235.37716 0 Loop time of 0.850053 on 1 procs for 664 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374957506 -235.377164535 -235.377164535 Force two-norm initial, final = 0.577913 2.61906e-05 Force max component initial, final = 0.496254 2.24985e-05 Final line search alpha, max atom move = 1 2.24985e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40203 | 0.40203 | 0.40203 | 0.0 | 47.29 Neigh | 0.34311 | 0.34311 | 0.34311 | 0.0 | 40.36 Comm | 0.037776 | 0.037776 | 0.037776 | 0.0 | 4.44 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.08 Other | | 0.06631 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 653 Dangerous builds = 574 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615334 -235.3697 -235.3697 -59.630732 -34.684914 -65.125026 -79.082255 -235.3697 0 615400 -235.36984 -235.36984 -0.50791274 -0.86205143 -0.65641594 -0.0052708674 -235.36984 0 615500 -235.36985 -235.36985 0.52044229 0.51064134 -0.23114937 1.2818349 -235.36985 0 615600 -235.36985 -235.36985 0.048407169 0.089869839 0.065761768 -0.010410101 -235.36985 0 615700 -235.36985 -235.36985 -0.12698593 -0.12007112 -0.15199918 -0.1088875 -235.36985 0 615800 -235.36985 -235.36985 -8.5365961e-05 1.4822294e-05 6.1484853e-05 -0.00033240503 -235.36985 0 615813 -235.36985 -235.36985 1.0528435e-05 1.2027614e-05 -1.2003176e-05 3.1560868e-05 -235.36985 0 Loop time of 0.356856 on 1 procs for 479 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.369703834 -235.369852498 -235.369852498 Force two-norm initial, final = 0.232366 1.66131e-07 Force max component initial, final = 0.169364 6.75886e-08 Final line search alpha, max atom move = 1 6.75886e-08 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26632 | 0.26632 | 0.26632 | 0.0 | 74.63 Neigh | 0.040035 | 0.040035 | 0.040035 | 0.0 | 11.22 Comm | 0.0085814 | 0.0085814 | 0.0085814 | 0.0 | 2.40 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.12 Other | | 0.04142 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615813 -235.34799 -235.34799 36.407417 9.5767184 -3.0824159 102.72795 -235.34799 0 615900 -235.34887 -235.34887 -0.37495997 -0.33799969 -0.63004367 -0.15683654 -235.34887 0 616000 -235.34887 -235.34887 0.82897025 0.1770255 0.79212142 1.5177638 -235.34887 0 616100 -235.34887 -235.34887 0.048539732 0.11479628 0.0072049313 0.023617987 -235.34887 0 616200 -235.34887 -235.34887 0.0051390178 0.0040385 -0.015037752 0.026416305 -235.34887 0 616300 -235.34887 -235.34887 0.0018776923 0.00080971083 0.0067833575 -0.0019599913 -235.34887 0 616400 -235.34887 -235.34887 0.0006786349 -0.0011980648 0.0020251553 0.0012088142 -235.34887 0 616467 -235.34887 -235.34887 -0.00017221279 -9.4938183e-05 -0.00038139257 -4.0307625e-05 -235.34887 0 Loop time of 0.494311 on 1 procs for 654 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.347985003 -235.348872006 -235.348872006 Force two-norm initial, final = 0.229799 1.66556e-06 Force max component initial, final = 0.219976 8.16816e-07 Final line search alpha, max atom move = 1 8.16816e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37433 | 0.37433 | 0.37433 | 0.0 | 75.73 Neigh | 0.015916 | 0.015916 | 0.015916 | 0.0 | 3.22 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 4.79 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.016693 | 0.016693 | 0.016693 | 0.0 | 3.38 Other | | 0.06358 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 68 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616467 -235.31966 -235.31966 184.19502 103.50393 114.16522 334.91592 -235.31966 0 616500 -235.32504 -235.32504 -11.689277 -23.858436 -32.832976 21.62358 -235.32504 0 616600 -235.32561 -235.32561 10.524913 13.481813 15.685043 2.4078833 -235.32561 0 616700 -235.32586 -235.32586 -9.8347293 -8.9510478 -8.3862471 -12.166893 -235.32586 0 616800 -235.32599 -235.32599 -2.6753766 -6.1970223 -8.6339283 6.8048207 -235.32599 0 616900 -235.32658 -235.32658 -2.9344727 -3.7201554 -4.2780035 -0.80525905 -235.32658 0 617000 -235.32664 -235.32664 -10.175233 -3.1967966 -16.876724 -10.452178 -235.32664 0 617100 -235.32667 -235.32667 2.1826277 -1.4305772 3.9797994 3.9986608 -235.32667 0 617200 -235.32667 -235.32667 -0.20797238 -0.17979093 -0.13603797 -0.30808825 -235.32667 0 617300 -235.32667 -235.32667 -0.099797487 -0.11210069 -0.13809505 -0.04919672 -235.32667 0 617400 -235.32667 -235.32667 -0.030966367 -0.091641564 -0.022910752 0.021653216 -235.32667 0 617500 -235.32667 -235.32667 -0.01864035 -0.038855187 -0.076538584 0.059472723 -235.32667 0 617600 -235.32667 -235.32667 0.016828384 0.019191222 0.0036621303 0.027631799 -235.32667 0 617700 -235.32667 -235.32667 0.0039892795 0.0047356736 0.0031335089 0.0040986561 -235.32667 0 617777 -235.32667 -235.32667 -1.4821601e-05 0.00021801121 -2.5917751e-05 -0.00023655827 -235.32667 0 Loop time of 1.28822 on 1 procs for 1310 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31966039 -235.32666935 -235.32666935 Force two-norm initial, final = 0.803156 7.1264e-07 Force max component initial, final = 0.717247 5.06491e-07 Final line search alpha, max atom move = 1 5.06491e-07 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65267 | 0.65267 | 0.65267 | 0.0 | 50.66 Neigh | 0.41175 | 0.41175 | 0.41175 | 0.0 | 31.96 Comm | 0.082762 | 0.082762 | 0.082762 | 0.0 | 6.42 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.09 Other | | 0.1397 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 847 Dangerous builds = 762 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617777 -235.30868 -235.30868 230.70739 128.53041 165.57073 398.02103 -235.30868 0 617800 -235.31472 -235.31472 42.227374 40.14536 48.565825 37.970936 -235.31472 0 617900 -235.31484 -235.31484 8.6237218 6.6236252 6.0657682 13.181772 -235.31484 0 618000 -235.3149 -235.3149 -6.1186187 -7.3388642 -7.7308929 -3.2860991 -235.3149 0 618100 -235.31521 -235.31521 -6.7926975 -6.925985 -7.0077918 -6.4443158 -235.31521 0 618200 -235.31535 -235.31535 -0.06332003 -0.30685566 -0.10234522 0.2192408 -235.31535 0 618300 -235.31535 -235.31535 0.13019783 0.29604263 0.071015629 0.023535234 -235.31535 0 618400 -235.31535 -235.31535 -0.017680534 0.019825608 0.060168187 -0.1330354 -235.31535 0 618500 -235.31535 -235.31535 0.0068494175 -0.031175982 -0.19172523 0.24344946 -235.31535 0 618600 -235.31535 -235.31535 0.04753227 0.05095239 0.046583497 0.045060923 -235.31535 0 618700 -235.31535 -235.31535 -0.0043503141 -0.00023557475 -0.0036585352 -0.0091568323 -235.31535 0 618800 -235.31535 -235.31535 -0.0011347296 -0.011843352 -0.015376435 0.023815598 -235.31535 0 618900 -235.31535 -235.31535 4.3258904e-05 2.9223496e-06 0.00015755543 -3.0701067e-05 -235.31535 0 619000 -235.31535 -235.31535 0.00014192829 9.456484e-05 0.00018175396 0.00014946607 -235.31535 0 619100 -235.31535 -235.31535 6.3714016e-08 -8.5962406e-07 4.3143137e-07 6.1933473e-07 -235.31535 0 619122 -235.31535 -235.31535 4.6478039e-08 -5.9970978e-07 2.5613077e-07 4.8301313e-07 -235.31535 0 Loop time of 0.759941 on 1 procs for 1345 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308677297 -235.315350413 -235.315350413 Force two-norm initial, final = 0.976045 1.82534e-09 Force max component initial, final = 0.852907 1.28627e-09 Final line search alpha, max atom move = 1 1.28627e-09 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42584 | 0.42584 | 0.42584 | 0.0 | 56.04 Neigh | 0.19178 | 0.19178 | 0.19178 | 0.0 | 25.24 Comm | 0.032568 | 0.032568 | 0.032568 | 0.0 | 4.29 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.03 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.15 Other | | 0.1084 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 669 Dangerous builds = 629 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619122 -235.30039 -235.30039 175.08487 105.00452 132.63018 287.61992 -235.30039 0 619200 -235.3024 -235.3024 -10.819799 -11.843791 -12.016169 -8.5994379 -235.3024 0 619300 -235.30247 -235.30247 -1.524077 -3.9241864 -2.3479274 1.6998827 -235.30247 0 619400 -235.30248 -235.30248 0.16256649 0.29985857 0.18084158 0.0069993228 -235.30248 0 619500 -235.30248 -235.30248 -0.011838562 -0.009336513 -0.0098539706 -0.016325203 -235.30248 0 619600 -235.30248 -235.30248 -0.001212848 -0.0034588047 0.0013458534 -0.0015255926 -235.30248 0 619700 -235.30248 -235.30248 0.00017434517 0.0028944967 -0.0017564499 -0.00061501131 -235.30248 0 619800 -235.30248 -235.30248 -0.00031726677 -0.00087686398 -0.00098774782 0.0009128115 -235.30248 0 619812 -235.30248 -235.30248 -0.0051274722 -0.0063725249 -0.0049575994 -0.0040522924 -235.30248 0 Loop time of 0.359375 on 1 procs for 690 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30039465 -235.302475932 -235.302475932 Force two-norm initial, final = 0.720773 1.9516e-05 Force max component initial, final = 0.616658 1.36701e-05 Final line search alpha, max atom move = 1 1.36701e-05 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21677 | 0.21677 | 0.21677 | 0.0 | 60.32 Neigh | 0.067156 | 0.067156 | 0.067156 | 0.0 | 18.69 Comm | 0.026494 | 0.026494 | 0.026494 | 0.0 | 7.37 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.17 Other | | 0.0482 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 164 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 : 619812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619812 -235.28092 -235.28092 172.84266 99.112525 140.69455 278.7209 -235.28092 0 619900 -235.28228 -235.28228 9.1865871 6.6704444 6.5522278 14.337089 -235.28228 0 620000 -235.28234 -235.28234 -6.1082909 -7.8687548 -7.8983164 -2.5578014 -235.28234 0 620100 -235.28238 -235.28238 -3.183536 -0.9220248 -0.83769759 -7.7908855 -235.28238 0 620200 -235.28254 -235.28254 -9.4791961 -9.6993893 -1.2304516 -17.507747 -235.28254 0 620300 -235.28255 -235.28255 0.035812076 -0.035494642 -0.054989549 0.19792042 -235.28255 0 620400 -235.28255 -235.28255 -0.0025375352 -0.011002733 -0.0021696408 0.0055597682 -235.28255 0 620500 -235.28255 -235.28255 0.013427601 0.033743945 -0.0014928923 0.0080317515 -235.28255 0 620600 -235.28255 -235.28255 0.017599542 0.017910654 0.018910551 0.01597742 -235.28255 0 620700 -235.28255 -235.28255 0.031127215 0.036724146 0.042884546 0.013772953 -235.28255 0 620800 -235.28255 -235.28255 0.0013151914 0.0036959188 0.0039390431 -0.0036893878 -235.28255 0 620900 -235.28255 -235.28255 -0.0005028245 -0.001924151 0.0064522393 -0.0060365618 -235.28255 0 620963 -235.28255 -235.28255 -0.0042078901 -0.0062812004 -0.005096829 -0.0012456408 -235.28255 0 Loop time of 0.655677 on 1 procs for 1151 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.280919478 -235.282549919 -235.282549919 Force two-norm initial, final = 0.706996 1.75832e-05 Force max component initial, final = 0.597769 1.34785e-05 Final line search alpha, max atom move = 1 1.34785e-05 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36542 | 0.36542 | 0.36542 | 0.0 | 55.73 Neigh | 0.19835 | 0.19835 | 0.19835 | 0.0 | 30.25 Comm | 0.029772 | 0.029772 | 0.029772 | 0.0 | 4.54 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.03 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.15 Other | | 0.06092 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 688 Dangerous builds = 654 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620963 -235.25324 -235.25324 175.27623 92.918194 141.27916 291.63133 -235.25324 0 621000 -235.2549 -235.2549 -17.126656 -0.61564434 0.14271487 -50.90704 -235.2549 0 621100 -235.25503 -235.25503 -1.3447974 -4.4141618 -8.7260687 9.1058384 -235.25503 0 621200 -235.25504 -235.25504 -1.0058984 -1.0969469 -0.78702402 -1.1337242 -235.25504 0 621300 -235.25504 -235.25504 0.12815256 0.15303797 0.11369065 0.11772907 -235.25504 0 621400 -235.25504 -235.25504 -0.00075973185 -0.00020999347 -0.0024890154 0.0004198133 -235.25504 0 621457 -235.25504 -235.25504 0.001693177 0.0026719013 -0.00038779824 0.002795428 -235.25504 0 Loop time of 0.195706 on 1 procs for 494 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.25324077 -235.25504155 -235.25504155 Force two-norm initial, final = 0.72828 8.48267e-06 Force max component initial, final = 0.625641 5.99656e-06 Final line search alpha, max atom move = 1 5.99656e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12911 | 0.12911 | 0.12911 | 0.0 | 65.97 Neigh | 0.031867 | 0.031867 | 0.031867 | 0.0 | 16.28 Comm | 0.0097842 | 0.0097842 | 0.0097842 | 0.0 | 5.00 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.21 Other | | 0.02444 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 154 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621457 -235.24392 -235.24392 71.081457 53.998038 32.273064 126.97327 -235.24392 0 621500 -235.24429 -235.24429 -0.15730535 -0.03686365 1.147131 -1.5821834 -235.24429 0 621600 -235.2443 -235.2443 -0.1838159 -0.079402548 -0.15806206 -0.31398308 -235.2443 0 621700 -235.24431 -235.24431 -0.2481907 -0.1399364 -0.32191114 -0.28272455 -235.24431 0 621800 -235.24431 -235.24431 -0.03069902 -0.13546649 -0.014331341 0.05770077 -235.24431 0 621900 -235.24431 -235.24431 0.0041356207 0.0029374832 0.0030982519 0.0063711271 -235.24431 0 621946 -235.24431 -235.24431 0.0076332415 0.0055278241 0.010358217 0.0070136832 -235.24431 0 Loop time of 0.187015 on 1 procs for 489 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 = -235.243917251 -235.244306631 -235.244306631 Force two-norm initial, final = 0.306869 2.95978e-05 Force max component initial, final = 0.272478 2.22333e-05 Final line search alpha, max atom move = 1 2.22333e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13723 | 0.13723 | 0.13723 | 0.0 | 73.38 Neigh | 0.014183 | 0.014183 | 0.014183 | 0.0 | 7.58 Comm | 0.0085771 | 0.0085771 | 0.0085771 | 0.0 | 4.59 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.06 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.26 Other | | 0.02643 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 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 : 621946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621946 -235.21107 -235.21107 219.90672 121.1329 158.69018 379.89708 -235.21107 0 622000 -235.21442 -235.21442 -1.0357219 1.7081653 1.2244648 -6.0397958 -235.21442 0 622100 -235.21457 -235.21457 -1.1913445 -0.59985381 -0.81567551 -2.158504 -235.21457 0 622200 -235.21459 -235.21459 -0.32270262 -0.36169862 -0.48067845 -0.12573078 -235.21459 0 622300 -235.21459 -235.21459 -0.061248584 -0.064158111 -0.060383141 -0.059204499 -235.21459 0 622400 -235.21459 -235.21459 0.026304199 0.034978979 0.024378049 0.019555569 -235.21459 0 622500 -235.21459 -235.21459 -0.00056997324 -0.00055664751 -0.0010311387 -0.00012213352 -235.21459 0 622588 -235.21459 -235.21459 -0.00042746761 0.0012922544 -0.0019580327 -0.00061662453 -235.21459 0 Loop time of 0.281445 on 1 procs for 642 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.211067224 -235.214589621 -235.214589621 Force two-norm initial, final = 0.929222 5.30079e-06 Force max component initial, final = 0.815332 4.2037e-06 Final line search alpha, max atom move = 1 4.2037e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18209 | 0.18209 | 0.18209 | 0.0 | 64.70 Neigh | 0.049034 | 0.049034 | 0.049034 | 0.0 | 17.42 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 5.07 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.23 Other | | 0.03531 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 219 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622588 -235.18976 -235.18976 280.67399 195.77711 182.22166 464.02321 -235.18976 0 622600 -235.19465 -235.19465 -5.6390442 3.9252638 8.0122506 -28.854647 -235.19465 0 622700 -235.1954 -235.1954 -38.342188 -41.950681 -41.278778 -31.797103 -235.1954 0 622800 -235.19578 -235.19578 -0.67849402 4.2469385 -6.5455772 0.26315667 -235.19578 0 622900 -235.19581 -235.19581 -0.24962357 -0.063215705 -0.28199786 -0.40365714 -235.19581 0 623000 -235.19582 -235.19582 0.28839132 0.10046677 0.16186457 0.60284261 -235.19582 0 623100 -235.19582 -235.19582 0.034160884 0.0030093381 0.069169864 0.030303449 -235.19582 0 623200 -235.19582 -235.19582 -0.0015375372 -0.037695957 0.0053410567 0.027742288 -235.19582 0 623300 -235.19582 -235.19582 -0.017864558 -0.15977907 0.0095534726 0.096631925 -235.19582 0 623400 -235.19582 -235.19582 -0.0011547705 0.001093311 -0.0053573563 0.00079973363 -235.19582 0 623500 -235.19582 -235.19582 -0.00035094031 -0.00056283243 -0.00024593757 -0.00024405092 -235.19582 0 623600 -235.19582 -235.19582 -2.2401766e-05 -1.5294947e-05 -3.4512345e-05 -1.7398006e-05 -235.19582 0 623651 -235.19582 -235.19582 5.5678754e-09 -1.776491e-06 1.8185668e-06 -2.5372161e-08 -235.19582 0 Loop time of 0.650798 on 1 procs for 1063 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.189762971 -235.195816162 -235.195816162 Force two-norm initial, final = 1.16072 3.12983e-08 Force max component initial, final = 0.996247 6.47135e-09 Final line search alpha, max atom move = 0.5 3.23568e-09 Iterations, force evaluations = 1063 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49702 | 0.49702 | 0.49702 | 0.0 | 76.37 Neigh | 0.077847 | 0.077847 | 0.077847 | 0.0 | 11.96 Comm | 0.021871 | 0.021871 | 0.021871 | 0.0 | 3.36 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.14 Other | | 0.05296 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 375 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623651 -235.18895 -235.18895 279.34244 223.20279 180.97398 433.85054 -235.18895 0 623700 -235.1931 -235.1931 -6.6283296 -7.0423322 -7.2055025 -5.6371542 -235.1931 0 623800 -235.1933 -235.1933 -2.2380435 -0.84935226 -1.0067317 -4.8580464 -235.1933 0 623900 -235.19333 -235.19333 -0.072970816 -0.18994939 -0.12377818 0.094815117 -235.19333 0 624000 -235.19333 -235.19333 0.19654038 -0.22837215 0.68199832 0.13599498 -235.19333 0 624100 -235.19333 -235.19333 0.10313173 0.35194853 -0.030510212 -0.012043143 -235.19333 0 624200 -235.19333 -235.19333 0.0013825164 -0.0019130114 0.0016780975 0.0043824631 -235.19333 0 624285 -235.19333 -235.19333 -5.9719039e-05 9.8067472e-05 -5.4048284e-05 -0.0002231763 -235.19333 0 Loop time of 0.468085 on 1 procs for 634 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.188953153 -235.193328689 -235.193328689 Force two-norm initial, final = 1.12674 1.08414e-06 Force max component initial, final = 0.931907 4.79345e-07 Final line search alpha, max atom move = 1 4.79345e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30596 | 0.30596 | 0.30596 | 0.0 | 65.36 Neigh | 0.085845 | 0.085845 | 0.085845 | 0.0 | 18.34 Comm | 0.012729 | 0.012729 | 0.012729 | 0.0 | 2.72 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.11 Other | | 0.06294 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 196 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 : 624285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624285 -235.19384 -235.19384 184.60894 147.1044 145.92502 260.79741 -235.19384 0 624300 -235.19422 -235.19422 -8.484874 4.8507302 4.4487021 -34.754054 -235.19422 0 624400 -235.19488 -235.19488 -3.2901603 -7.9130481 -7.5569377 5.5995051 -235.19488 0 624500 -235.19493 -235.19493 -0.87224861 -1.1182476 -2.191933 0.69343481 -235.19493 0 624600 -235.19495 -235.19495 -0.16418617 -0.25480274 0.19826842 -0.43602419 -235.19495 0 624700 -235.19495 -235.19495 0.042989488 0.070102027 -0.012670378 0.071536816 -235.19495 0 624800 -235.19495 -235.19495 0.33651195 0.39919287 0.31394925 0.29639373 -235.19495 0 624900 -235.19495 -235.19495 0.0057922096 0.005862984 0.0052190073 0.0062946373 -235.19495 0 625000 -235.19495 -235.19495 0.00043728444 0.00064141179 0.00017931526 0.00049112628 -235.19495 0 625008 -235.19495 -235.19495 -1.598362e-05 -6.3577005e-05 -0.00032291005 0.00033853619 -235.19495 0 Loop time of 0.312818 on 1 procs for 723 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193841464 -235.194949372 -235.194949372 Force two-norm initial, final = 0.718966 1.60339e-06 Force max component initial, final = 0.560409 7.27493e-07 Final line search alpha, max atom move = 0.5 3.63746e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19834 | 0.19834 | 0.19834 | 0.0 | 63.41 Neigh | 0.058848 | 0.058848 | 0.058848 | 0.0 | 18.81 Comm | 0.016197 | 0.016197 | 0.016197 | 0.0 | 5.18 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.06 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.19 Other | | 0.03864 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 289 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625008 -235.19551 -235.19551 137.43588 109.20134 109.20456 193.90174 -235.19551 0 625100 -235.19595 -235.19595 -9.8490117 -9.2259509 -9.2343434 -11.086741 -235.19595 0 625200 -235.19601 -235.19601 -2.5244728 -6.2677677 -6.0542776 4.7486269 -235.19601 0 625300 -235.19608 -235.19608 -1.8975287 -5.8107097 4.7548718 -4.6367482 -235.19608 0 625400 -235.1961 -235.1961 -0.00086077559 -0.054488263 -0.028984485 0.080890421 -235.1961 0 625500 -235.1961 -235.1961 -0.44505757 -0.69124368 -0.28132215 -0.36260687 -235.1961 0 625600 -235.1961 -235.1961 0.1219976 0.069140941 0.16000976 0.1368421 -235.1961 0 625700 -235.1961 -235.1961 -0.0039174593 -0.02472121 0.048372642 -0.03540381 -235.1961 0 625800 -235.1961 -235.1961 -0.012603196 0.0033171604 -0.01613135 -0.0249954 -235.1961 0 625900 -235.1961 -235.1961 -0.00073747284 0.0037107836 0.00081180193 -0.0067350041 -235.1961 0 626000 -235.1961 -235.1961 -0.00073705141 -0.00067161661 -0.00053693949 -0.0010025981 -235.1961 0 626100 -235.1961 -235.1961 9.1736445e-05 0.0001632994 8.1197825e-05 3.0712108e-05 -235.1961 0 626200 -235.1961 -235.1961 -3.9405715e-06 -2.0055668e-05 -7.1356572e-06 1.536961e-05 -235.1961 0 626249 -235.1961 -235.1961 1.1326006e-08 -3.84367e-06 8.5782299e-07 3.019825e-06 -235.1961 0 Loop time of 0.703636 on 1 procs for 1241 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195514423 -235.196098755 -235.196098755 Force two-norm initial, final = 0.535137 1.09057e-08 Force max component initial, final = 0.416767 8.26287e-09 Final line search alpha, max atom move = 1 8.26287e-09 Iterations, force evaluations = 1241 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37528 | 0.37528 | 0.37528 | 0.0 | 53.33 Neigh | 0.21412 | 0.21412 | 0.21412 | 0.0 | 30.43 Comm | 0.030081 | 0.030081 | 0.030081 | 0.0 | 4.28 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.16 Other | | 0.08281 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 526 Dangerous builds = 504 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626249 -235.1964 -235.1964 82.644529 64.338439 65.573514 118.02163 -235.1964 0 626300 -235.19659 -235.19659 -9.3264889 0.73338122 -15.665334 -13.047514 -235.19659 0 626400 -235.19661 -235.19661 0.86495031 2.8783205 -0.18155616 -0.10191344 -235.19661 0 626500 -235.19661 -235.19661 -0.027322972 -0.04357893 -0.018071488 -0.020318498 -235.19661 0 626600 -235.19661 -235.19661 -0.048820653 -0.03035154 -0.041733019 -0.074377401 -235.19661 0 626700 -235.19661 -235.19661 -0.0011944602 -0.0088492497 -0.00069980183 0.005965671 -235.19661 0 626776 -235.19661 -235.19661 3.4078105e-07 -2.178665e-06 6.0762842e-07 2.5933797e-06 -235.19661 0 Loop time of 0.199039 on 1 procs for 527 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.196398758 -235.196607887 -235.196607887 Force two-norm initial, final = 0.322932 1.99414e-08 Force max component initial, final = 0.253718 5.5752e-09 Final line search alpha, max atom move = 0.5 2.7876e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13948 | 0.13948 | 0.13948 | 0.0 | 70.08 Neigh | 0.022991 | 0.022991 | 0.022991 | 0.0 | 11.55 Comm | 0.0096142 | 0.0096142 | 0.0096142 | 0.0 | 4.83 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.04 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.22 Other | | 0.02644 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 102 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 : 626776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626776 -235.19671 -235.19671 35.701364 27.764738 27.989461 51.349893 -235.19671 0 626800 -235.19674 -235.19674 2.4601868 0.72820758 0.87449865 5.7778542 -235.19674 0 626900 -235.19675 -235.19675 -0.019611113 0.018551241 -0.17667485 0.099290269 -235.19675 0 627000 -235.19675 -235.19675 0.00037636901 0.0075587134 -0.0013107521 -0.0051188542 -235.19675 0 627100 -235.19675 -235.19675 6.9687629e-05 0.0047422963 -0.001662801 -0.0028704324 -235.19675 0 627169 -235.19675 -235.19675 4.4043585e-07 -4.0305235e-05 1.7386322e-05 2.424022e-05 -235.19675 0 Loop time of 0.14303 on 1 procs for 393 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196709651 -235.196750382 -235.196750382 Force two-norm initial, final = 0.139852 5.51829e-07 Force max component initial, final = 0.110401 1.31108e-07 Final line search alpha, max atom move = 1 1.31108e-07 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10446 | 0.10446 | 0.10446 | 0.0 | 73.03 Neigh | 0.011315 | 0.011315 | 0.011315 | 0.0 | 7.91 Comm | 0.0066383 | 0.0066383 | 0.0066383 | 0.0 | 4.64 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.05 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.25 Other | | 0.02019 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 44 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627169 -235.1967 -235.1967 -11.819804 -9.2540118 -9.2809982 -16.924401 -235.1967 0 627200 -235.1967 -235.1967 -0.57859551 -1.1441869 -0.6860363 0.094436681 -235.1967 0 627300 -235.1967 -235.1967 0.058315766 -0.013565734 0.09207227 0.096440762 -235.1967 0 627400 -235.1967 -235.1967 0.0066943451 0.0092491495 0.015594167 -0.0047602815 -235.1967 0 627500 -235.1967 -235.1967 0.029375678 0.025612575 0.070251613 -0.0077371539 -235.1967 0 627600 -235.1967 -235.1967 0.0023631402 0.0058494586 -0.0039289415 0.0051689036 -235.1967 0 627694 -235.1967 -235.1967 6.8091248e-05 0.00028581275 -0.00028953453 0.00020799552 -235.1967 0 Loop time of 0.340856 on 1 procs for 525 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196698356 -235.196702768 -235.196702768 Force two-norm initial, final = 0.0462411 2.44223e-06 Force max component initial, final = 0.0363888 6.42908e-07 Final line search alpha, max atom move = 1 6.42908e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25341 | 0.25341 | 0.25341 | 0.0 | 74.35 Neigh | 0.0038676 | 0.0038676 | 0.0038676 | 0.0 | 1.13 Comm | 0.023936 | 0.023936 | 0.023936 | 0.0 | 7.02 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.14 Other | | 0.05908 | | | 17.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 14 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 : 627694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627694 -235.19634 -235.19634 -58.222198 -45.588131 -46.035812 -83.042651 -235.19634 0 627700 -235.19636 -235.19636 -13.683404 -11.08052 -11.186242 -18.78345 -235.19636 0 627800 -235.19642 -235.19642 -1.3227825 -3.4424864 -3.3149976 2.7891366 -235.19642 0 627900 -235.19644 -235.19644 0.072800945 -0.51198024 1.0537314 -0.32334828 -235.19644 0 628000 -235.19644 -235.19644 0.26568388 0.22419357 0.56156121 0.011296853 -235.19644 0 628100 -235.19644 -235.19644 -0.061537178 -0.079222983 -0.10839438 0.0030058328 -235.19644 0 628200 -235.19644 -235.19644 -0.017795762 -0.021697207 -0.0073591356 -0.024330944 -235.19644 0 628300 -235.19644 -235.19644 -0.00070159375 -0.0024508369 -0.0010276626 0.0013737183 -235.19644 0 628332 -235.19644 -235.19644 -0.00072427713 -0.00032404462 -0.0035150067 0.00166622 -235.19644 0 Loop time of 0.560435 on 1 procs for 638 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196337779 -235.196442132 -235.196442132 Force two-norm initial, final = 0.227461 1.11999e-05 Force max component initial, final = 0.178546 7.55694e-06 Final line search alpha, max atom move = 1 7.55694e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40909 | 0.40909 | 0.40909 | 0.0 | 73.00 Neigh | 0.077556 | 0.077556 | 0.077556 | 0.0 | 13.84 Comm | 0.038562 | 0.038562 | 0.038562 | 0.0 | 6.88 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.10 Other | | 0.03453 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 246 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628332 -235.19524 -235.19524 -110.51829 -88.799554 -88.707101 -154.04822 -235.19524 0 628400 -235.19546 -235.19546 8.5806079 11.28326 11.105712 3.3528514 -235.19546 0 628500 -235.19553 -235.19553 -4.8920108 -4.3995346 -4.4097226 -5.8667753 -235.19553 0 628600 -235.1956 -235.1956 -0.65107496 -2.3897684 3.6982878 -3.2617442 -235.1956 0 628700 -235.1956 -235.1956 0.080250346 0.38196036 0.51070599 -0.65191532 -235.1956 0 628800 -235.1956 -235.1956 0.045432818 0.17166142 -0.041838496 0.0064755273 -235.1956 0 628900 -235.1956 -235.1956 0.011294197 0.014225063 0.0061581655 0.013499361 -235.1956 0 629000 -235.1956 -235.1956 0.043660519 0.097937578 0.0032110919 0.029832887 -235.1956 0 629100 -235.1956 -235.1956 -9.8658391e-05 0.0028083757 0.001196538 -0.0043008888 -235.1956 0 629200 -235.1956 -235.1956 0.0004727515 0.0011009625 0.00090556707 -0.00058827502 -235.1956 0 629300 -235.1956 -235.1956 0.0001660014 9.6087228e-05 -6.6966916e-06 0.00040861367 -235.1956 0 629400 -235.1956 -235.1956 2.6520736e-05 0.00048381405 -0.001063284 0.00065903217 -235.1956 0 629416 -235.1956 -235.1956 -5.9240531e-06 -8.671717e-06 -4.3793568e-06 -4.7210855e-06 -235.1956 0 Loop time of 0.936242 on 1 procs for 1084 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195244868 -235.195602677 -235.195602677 Force two-norm initial, final = 0.4289 1.18807e-07 Force max component initial, final = 0.331187 4.01656e-08 Final line search alpha, max atom move = 0.5 2.00828e-08 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58603 | 0.58603 | 0.58603 | 0.0 | 62.59 Neigh | 0.22763 | 0.22763 | 0.22763 | 0.0 | 24.31 Comm | 0.051561 | 0.051561 | 0.051561 | 0.0 | 5.51 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.09 Other | | 0.06993 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 478 Dangerous builds = 454 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629416 -235.1934 -235.1934 -163.7499 -134.29691 -131.50495 -225.44782 -235.1934 0 629500 -235.19391 -235.19391 -14.271602 -13.240609 -13.232389 -16.341809 -235.19391 0 629600 -235.19404 -235.19404 -2.8425878 -7.3247163 -7.1432976 5.9402506 -235.19404 0 629700 -235.19409 -235.19409 4.5779234 5.9062196 5.8318641 1.9956863 -235.19409 0 629800 -235.19418 -235.19418 0.110189 -0.47045245 -0.14227393 0.94329337 -235.19418 0 629900 -235.19419 -235.19419 -0.98619258 -0.99493922 -0.94481611 -1.0188224 -235.19419 0 630000 -235.1942 -235.1942 -0.002150548 -0.011027831 0.00066030965 0.0039158777 -235.1942 0 630100 -235.1942 -235.1942 0.0011281061 -0.015297246 0.0089538015 0.0097277623 -235.1942 0 630200 -235.1942 -235.1942 -0.0019676914 -0.0019842931 -0.0021255614 -0.0017932196 -235.1942 0 630242 -235.1942 -235.1942 0.00023179013 0.00021452208 0.00026080167 0.00022004664 -235.1942 0 Loop time of 0.960001 on 1 procs for 826 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193396119 -235.194195159 -235.194195159 Force two-norm initial, final = 0.633404 9.11436e-07 Force max component initial, final = 0.48462 5.60509e-07 Final line search alpha, max atom move = 1 5.60509e-07 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47028 | 0.47028 | 0.47028 | 0.0 | 48.99 Neigh | 0.34812 | 0.34812 | 0.34812 | 0.0 | 36.26 Comm | 0.074036 | 0.074036 | 0.074036 | 0.0 | 7.71 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.010558 | 0.010558 | 0.010558 | 0.0 | 1.10 Other | | 0.05688 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 716 Dangerous builds = 690 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630242 -235.19147 -235.19147 -203.47902 -163.95837 -160.88239 -285.5963 -235.19147 0 630300 -235.19224 -235.19224 -10.626157 -26.194399 -24.592005 18.907931 -235.19224 0 630400 -235.19265 -235.19265 11.053566 15.432904 14.951879 2.7759156 -235.19265 0 630500 -235.1928 -235.1928 -9.1089628 -8.1294183 -8.2308339 -10.966636 -235.1928 0 630600 -235.19294 -235.19294 0.049618502 -1.8274113 -1.6660905 3.6423573 -235.19294 0 630700 -235.19304 -235.19304 -2.7166725 -3.3119358 2.4822151 -7.3202967 -235.19304 0 630800 -235.19306 -235.19306 -0.2392627 -0.13615613 -0.25538084 -0.32625113 -235.19306 0 630900 -235.19306 -235.19306 -0.22120848 -0.3620727 -0.11776659 -0.18378616 -235.19306 0 631000 -235.19306 -235.19306 -0.049454161 -0.056339526 -0.053665518 -0.038357438 -235.19306 0 631100 -235.19306 -235.19306 -0.014622357 -0.0036279408 -0.006801766 -0.033437364 -235.19306 0 631200 -235.19306 -235.19306 -0.010275754 -0.0055000505 0.004235323 -0.029562534 -235.19306 0 631300 -235.19306 -235.19306 0.0095191172 -0.018846882 0.027444503 0.01995973 -235.19306 0 631400 -235.19306 -235.19306 -0.002299169 -0.0053852756 -0.0010822266 -0.00043000497 -235.19306 0 631500 -235.19306 -235.19306 -1.1494339e-05 -0.00017641364 -0.0011092693 0.0012511999 -235.19306 0 631600 -235.19306 -235.19306 -6.36717e-06 0.00010075145 -2.8406583e-05 -9.1446376e-05 -235.19306 0 631700 -235.19306 -235.19306 5.3554818e-05 -0.00017773971 0.00036087931 -2.2475146e-05 -235.19306 0 631781 -235.19306 -235.19306 0.00023323876 0.00031026905 0.00014906312 0.00024038411 -235.19306 0 Loop time of 1.14234 on 1 procs for 1539 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191466899 -235.193064192 -235.193064192 Force two-norm initial, final = 0.790998 9.1094e-07 Force max component initial, final = 0.613781 6.66636e-07 Final line search alpha, max atom move = 1 6.66636e-07 Iterations, force evaluations = 1539 3077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65511 | 0.65511 | 0.65511 | 0.0 | 57.35 Neigh | 0.25982 | 0.25982 | 0.25982 | 0.0 | 22.74 Comm | 0.067477 | 0.067477 | 0.067477 | 0.0 | 5.91 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.019631 | 0.019631 | 0.019631 | 0.0 | 1.72 Other | | 0.14 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 784 Dangerous builds = 742 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631781 -235.19749 -235.19749 -272.59947 -214.70148 -179.86806 -423.22887 -235.19749 0 631800 -235.19879 -235.19879 -25.261577 4.1940154 -0.56210502 -79.416641 -235.19879 0 631900 -235.20121 -235.20121 31.340929 17.216558 20.091617 56.714612 -235.20121 0 632000 -235.202 -235.202 -22.353473 -28.343331 -27.061656 -11.655431 -235.202 0 632100 -235.20231 -235.20231 -6.8641876 0.48091153 -0.97644192 -20.097032 -235.20231 0 632200 -235.20267 -235.20267 5.1951493 2.9121719 3.3586433 9.3146328 -235.20267 0 632300 -235.2027 -235.2027 -4.8837929 -6.1807011 -5.9164221 -2.5542556 -235.2027 0 632400 -235.20291 -235.20291 -1.9696097 -2.8322383 -4.3784453 1.3018547 -235.20291 0 632500 -235.20297 -235.20297 1.8844099 6.3061937 -3.5998232 2.9468592 -235.20297 0 632600 -235.20299 -235.20299 -0.068135995 0.014601843 -0.35161847 0.13260864 -235.20299 0 632700 -235.20299 -235.20299 -0.17685088 -0.52705174 -0.28768203 0.28418113 -235.20299 0 632800 -235.20299 -235.20299 -0.016100849 -0.016849242 -0.06243476 0.030981457 -235.20299 0 632900 -235.20299 -235.20299 0.0064475719 0.044734707 -0.029779001 0.0043870098 -235.20299 0 633000 -235.20299 -235.20299 0.029378644 0.029506521 0.032922958 0.025706454 -235.20299 0 633100 -235.20299 -235.20299 0.0049240575 0.025586686 -0.019296788 0.008482275 -235.20299 0 633200 -235.20299 -235.20299 -4.2635518e-05 0.00022354937 -0.00022656284 -0.00012489308 -235.20299 0 633300 -235.20299 -235.20299 -0.00048950612 -0.00041696317 -0.0005685821 -0.00048297311 -235.20299 0 633400 -235.20299 -235.20299 -2.1596368e-06 -1.0418001e-05 -2.783592e-05 3.1775011e-05 -235.20299 0 633500 -235.20299 -235.20299 7.2973732e-07 4.195677e-07 7.4836205e-07 1.0212822e-06 -235.20299 0 633540 -235.20299 -235.20299 1.3410428e-10 -1.7479032e-07 2.0177959e-07 -2.6586952e-08 -235.20299 0 Loop time of 1.07815 on 1 procs for 1759 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.197488113 -235.202987005 -235.202987005 Force two-norm initial, final = 1.09846 1.42199e-09 Force max component initial, final = 0.909296 4.33177e-10 Final line search alpha, max atom move = 0.5 2.16589e-10 Iterations, force evaluations = 1759 3518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60716 | 0.60716 | 0.60716 | 0.0 | 56.31 Neigh | 0.27533 | 0.27533 | 0.27533 | 0.0 | 25.54 Comm | 0.069008 | 0.069008 | 0.069008 | 0.0 | 6.40 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.03 Modify | 0.0017254 | 0.0017254 | 0.0017254 | 0.0 | 0.16 Other | | 0.1246 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1162 Dangerous builds = 1020 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633540 -235.22381 -235.22381 -252.83198 -168.94778 -173.22196 -416.32619 -235.22381 0 633600 -235.22631 -235.22631 -47.944595 -42.531905 -43.261604 -58.040276 -235.22631 0 633700 -235.22756 -235.22756 -10.903605 -25.183295 -22.929692 15.40217 -235.22756 0 633800 -235.22795 -235.22795 9.3532712 13.429469 12.770941 1.8594044 -235.22795 0 633900 -235.22831 -235.22831 4.6449151 2.5824279 2.8695456 8.4827718 -235.22831 0 634000 -235.22836 -235.22836 -5.7531424 -7.5810102 -7.3103365 -2.3680805 -235.22836 0 634100 -235.22847 -235.22847 -2.8259284 -2.4618127 -2.5120995 -3.5038731 -235.22847 0 634200 -235.22861 -235.22861 -13.330513 -15.195349 -12.571949 -12.224243 -235.22861 0 634300 -235.22862 -235.22862 -0.2396348 -0.26817162 -0.65090293 0.20017015 -235.22862 0 634400 -235.22862 -235.22862 -0.094675365 -0.076808901 -0.1496962 -0.057520989 -235.22862 0 634500 -235.22862 -235.22862 -0.04089273 -0.0036072619 -0.1493356 0.030264672 -235.22862 0 634600 -235.22862 -235.22862 -0.00012838897 -8.1144265e-05 -0.0016889478 0.0013849251 -235.22862 0 634699 -235.22862 -235.22862 0.0019357205 0.0019752028 0.0023126144 0.0015193444 -235.22862 0 Loop time of 0.892785 on 1 procs for 1159 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.223805911 -235.228620676 -235.228620676 Force two-norm initial, final = 1.04259 7.30928e-06 Force max component initial, final = 0.89405 4.96366e-06 Final line search alpha, max atom move = 1 4.96366e-06 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45281 | 0.45281 | 0.45281 | 0.0 | 50.72 Neigh | 0.24443 | 0.24443 | 0.24443 | 0.0 | 27.38 Comm | 0.095974 | 0.095974 | 0.095974 | 0.0 | 10.75 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.13 Other | | 0.09823 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1022 Dangerous builds = 920 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634699 -235.25682 -235.25682 -202.43718 -114.89088 -154.53355 -337.8871 -235.25682 0 634700 -235.25697 -235.25697 -31.475079 47.161368 10.749517 -152.33612 -235.25697 0 634800 -235.25864 -235.25864 21.240713 12.129046 12.300731 39.292362 -235.25864 0 634900 -235.259 -235.259 -14.035107 -17.735978 -17.648339 -6.7210037 -235.259 0 635000 -235.25913 -235.25913 -4.3100973 0.20841842 0.13570078 -13.274411 -235.25913 0 635100 -235.25939 -235.25939 -13.886169 3.0247567 2.8439124 -47.527177 -235.25939 0 635200 -235.25948 -235.25948 0.67306919 1.4515687 -0.19236948 0.76000837 -235.25948 0 635300 -235.25948 -235.25948 0.093064718 -0.49254013 0.13611621 0.63561808 -235.25948 0 635400 -235.25948 -235.25948 -0.047358264 0.010199989 -0.077604693 -0.074670087 -235.25948 0 635500 -235.25948 -235.25948 0.070174344 0.077989156 0.094520025 0.038013851 -235.25948 0 635600 -235.25948 -235.25948 0.0005207076 0.00079975781 -7.964406e-05 0.00084200905 -235.25948 0 635700 -235.25948 -235.25948 -9.375341e-08 -4.4324172e-06 -1.837847e-06 5.989004e-06 -235.25948 0 635800 -235.25948 -235.25948 -2.618788e-06 -2.4201342e-06 -2.1267817e-06 -3.3094482e-06 -235.25948 0 635885 -235.25948 -235.25948 1.2928926e-08 -4.9172387e-09 6.6239047e-09 3.7080113e-08 -235.25948 0 Loop time of 0.804138 on 1 procs for 1186 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.256815383 -235.259479746 -235.259479746 Force two-norm initial, final = 0.841022 8.51538e-11 Force max component initial, final = 0.725293 7.96064e-11 Final line search alpha, max atom move = 1 7.96064e-11 Iterations, force evaluations = 1186 2371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42264 | 0.42264 | 0.42264 | 0.0 | 52.56 Neigh | 0.25871 | 0.25871 | 0.25871 | 0.0 | 32.17 Comm | 0.032542 | 0.032542 | 0.032542 | 0.0 | 4.05 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.12 Other | | 0.08904 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 825 Dangerous builds = 784 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635885 -235.28436 -235.28436 -180.16821 -102.11698 -150.11392 -288.27372 -235.28436 0 635900 -235.28482 -235.28482 -45.000359 -53.63115 -54.584135 -26.785793 -235.28482 0 636000 -235.28558 -235.28558 -7.1558291 -0.20386697 0.63925235 -21.902873 -235.28558 0 636100 -235.2858 -235.2858 11.452959 7.693234 7.1969863 19.468657 -235.2858 0 636200 -235.28589 -235.28589 -8.72755 -10.927056 -11.249123 -4.0064716 -235.28589 0 636300 -235.2861 -235.2861 1.334237 0.59629869 0.49603448 2.9103777 -235.2861 0 636400 -235.28614 -235.28614 -1.1431279 -2.6183027 1.1109311 -1.9220122 -235.28614 0 636500 -235.28615 -235.28615 0.026030415 -0.087484873 0.1292527 0.036323422 -235.28615 0 636600 -235.28615 -235.28615 0.00075378926 0.022261225 -0.00096398729 -0.01903587 -235.28615 0 636700 -235.28615 -235.28615 0.000580394 -0.00042736302 0.0010728353 0.0010957098 -235.28615 0 636800 -235.28615 -235.28615 2.0189885e-06 -4.3671793e-07 2.5616213e-06 3.9320623e-06 -235.28615 0 636841 -235.28615 -235.28615 -1.6342877e-08 1.8338804e-07 6.3979833e-08 -2.963965e-07 -235.28615 0 Loop time of 0.666469 on 1 procs for 956 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.284361502 -235.286151547 -235.286151547 Force two-norm initial, final = 0.735343 9.40121e-10 Force max component initial, final = 0.618594 6.36086e-10 Final line search alpha, max atom move = 1 6.36086e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3046 | 0.3046 | 0.3046 | 0.0 | 45.70 Neigh | 0.25554 | 0.25554 | 0.25554 | 0.0 | 38.34 Comm | 0.041306 | 0.041306 | 0.041306 | 0.0 | 6.20 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.03 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.12 Other | | 0.06399 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 795 Dangerous builds = 736 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636841 -235.3037 -235.3037 -163.82579 -94.056073 -139.53175 -257.88954 -235.3037 0 636900 -235.30497 -235.30497 -9.2865546 -8.5967802 -8.4446423 -10.818241 -235.30497 0 637000 -235.30503 -235.30503 -2.0245858 -5.1770073 -6.1098694 5.2131194 -235.30503 0 637100 -235.30507 -235.30507 3.7428748 5.1852942 5.6376967 0.40563337 -235.30507 0 637200 -235.3052 -235.3052 -7.4180392 -5.4740396 -6.3889743 -10.391104 -235.3052 0 637300 -235.30523 -235.30523 -0.66924926 -6.9832529 1.0834282 3.892077 -235.30523 0 637400 -235.30524 -235.30524 -0.94518428 -1.0349533 -0.48347484 -1.3171247 -235.30524 0 637500 -235.30524 -235.30524 -0.0066786153 -0.030588553 0.048953496 -0.038400789 -235.30524 0 637600 -235.30524 -235.30524 0.013642158 0.03573161 0.01285808 -0.0076632168 -235.30524 0 637700 -235.30524 -235.30524 0.0024610958 0.0029708572 0.0022080744 0.0022043559 -235.30524 0 637774 -235.30524 -235.30524 0.00070729807 0.00086772739 0.00060714971 0.00064701712 -235.30524 0 Loop time of 0.57964 on 1 procs for 933 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.303696596 -235.305243449 -235.305243449 Force two-norm initial, final = 0.664063 2.6709e-06 Force max component initial, final = 0.553229 1.86044e-06 Final line search alpha, max atom move = 1 1.86044e-06 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32898 | 0.32898 | 0.32898 | 0.0 | 56.76 Neigh | 0.16735 | 0.16735 | 0.16735 | 0.0 | 28.87 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 4.29 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.13 Other | | 0.05759 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 654 Dangerous builds = 567 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637774 -235.31644 -235.31644 -163.02202 -89.388695 -134.11352 -265.56385 -235.31644 0 637800 -235.31705 -235.31705 32.135151 40.227093 43.496152 12.68221 -235.31705 0 637900 -235.31809 -235.31809 -22.941087 -20.403925 -19.440728 -28.978609 -235.31809 0 638000 -235.31852 -235.31852 -5.9383234 -12.301804 -15.914378 10.401212 -235.31852 0 638100 -235.31874 -235.31874 11.550356 15.478176 17.828539 1.3443544 -235.31874 0 638200 -235.31905 -235.31905 4.8057532 5.6458487 6.1790995 2.5923113 -235.31905 0 638300 -235.31908 -235.31908 -4.0687084 -3.5198381 -3.2541924 -5.4320948 -235.31908 0 638400 -235.31929 -235.31929 3.3501452 5.7463643 4.0289374 0.27513383 -235.31929 0 638500 -235.31932 -235.31932 -0.30476391 0.30745389 -1.1123256 -0.10942007 -235.31932 0 638600 -235.31932 -235.31932 0.06456383 -0.040909491 0.11547348 0.1191275 -235.31932 0 638700 -235.31932 -235.31932 0.041964914 0.028475096 0.063287922 0.034131725 -235.31932 0 638800 -235.31932 -235.31932 0.093257374 0.32468842 -0.14405499 0.099138688 -235.31932 0 638900 -235.31932 -235.31932 -0.016335996 0.0056661708 -0.012680034 -0.041994126 -235.31932 0 639000 -235.31932 -235.31932 0.026931904 0.030428526 0.0047423305 0.045624855 -235.31932 0 639100 -235.31932 -235.31932 0.0040050212 0.00062638428 0.0073629972 0.0040256821 -235.31932 0 639172 -235.31932 -235.31932 0.0024497638 -0.0021984973 -0.0040786016 0.01362639 -235.31932 0 Loop time of 0.718361 on 1 procs for 1398 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 = -235.316436347 -235.319318613 -235.319318613 Force two-norm initial, final = 0.670946 3.30279e-05 Force max component initial, final = 0.569524 2.92278e-05 Final line search alpha, max atom move = 1 2.92278e-05 Iterations, force evaluations = 1398 2795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38127 | 0.38127 | 0.38127 | 0.0 | 53.07 Neigh | 0.2196 | 0.2196 | 0.2196 | 0.0 | 30.57 Comm | 0.040645 | 0.040645 | 0.040645 | 0.0 | 5.66 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.04 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.17 Other | | 0.07536 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 988 Dangerous builds = 868 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639172 -235.33347 -235.33347 -191.04533 -91.230955 -146.47107 -335.43396 -235.33347 0 639200 -235.3406 -235.3406 6.1889381 4.4072795 12.546324 1.6132111 -235.3406 0 639300 -235.34194 -235.34194 -5.0747438 -5.7006112 -6.4988032 -3.024817 -235.34194 0 639400 -235.34213 -235.34213 -0.16026101 -0.78218039 -0.020989289 0.32238664 -235.34213 0 639500 -235.34215 -235.34215 -0.1632852 0.12470315 0.09065379 -0.70521253 -235.34215 0 639600 -235.34215 -235.34215 -0.027055545 -0.012016649 0.011614712 -0.080764699 -235.34215 0 639700 -235.34215 -235.34215 0.042605727 0.058668884 0.059006034 0.010142264 -235.34215 0 639800 -235.34215 -235.34215 0.015766616 0.016831703 0.029930297 0.00053784713 -235.34215 0 639900 -235.34215 -235.34215 -0.00062282513 0.0067336251 0.014464464 -0.023066565 -235.34215 0 639951 -235.34215 -235.34215 1.0379698e-05 1.1396933e-05 0.00053086418 -0.00051112202 -235.34215 0 Loop time of 0.793318 on 1 procs for 779 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333467989 -235.342154422 -235.342154422 Force two-norm initial, final = 0.818697 4.39906e-06 Force max component initial, final = 0.719059 1.57633e-06 Final line search alpha, max atom move = 1 1.57633e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53967 | 0.53967 | 0.53967 | 0.0 | 68.03 Neigh | 0.14214 | 0.14214 | 0.14214 | 0.0 | 17.92 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 2.53 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.10 Other | | 0.09054 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 309 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639951 -235.36964 -235.36964 -124.1895 -66.027118 -50.511231 -256.03015 -235.36964 0 640000 -235.37336 -235.37336 48.287592 53.666754 60.613647 30.582376 -235.37336 0 640100 -235.37382 -235.37382 0.66302703 0.68941078 0.60805735 0.69161298 -235.37382 0 640200 -235.37382 -235.37382 -0.94490938 -0.66308776 -1.1059456 -1.0656947 -235.37382 0 640300 -235.37382 -235.37382 -0.14988176 -0.1772747 -0.12155033 -0.15082024 -235.37382 0 640400 -235.37382 -235.37382 0.018740417 0.010955395 0.0084668828 0.036798974 -235.37382 0 640482 -235.37382 -235.37382 -0.0039379341 0.0001084289 -0.00078401021 -0.011138221 -235.37382 0 Loop time of 0.516323 on 1 procs for 531 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.369637584 -235.373822249 -235.373822249 Force two-norm initial, final = 0.589878 2.59307e-05 Force max component initial, final = 0.548452 2.38674e-05 Final line search alpha, max atom move = 1 2.38674e-05 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36779 | 0.36779 | 0.36779 | 0.0 | 71.23 Neigh | 0.072617 | 0.072617 | 0.072617 | 0.0 | 14.06 Comm | 0.041538 | 0.041538 | 0.041538 | 0.0 | 8.05 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.11 Other | | 0.03373 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 168 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 : 640482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640482 -235.39457 -235.39457 -1.7810414 -2.1590089 43.867713 -47.051828 -235.39457 0 640500 -235.39484 -235.39484 -3.972284 -2.9637298 -4.6097313 -4.343391 -235.39484 0 640600 -235.39485 -235.39485 -0.12021623 -0.23874046 0.092531213 -0.21443943 -235.39485 0 640700 -235.39485 -235.39485 -0.071163457 -0.1112966 -0.072964406 -0.029229364 -235.39485 0 640800 -235.39485 -235.39485 -0.020000083 -0.037606797 0.018206274 -0.040599727 -235.39485 0 640900 -235.39485 -235.39485 -0.0012848136 -0.0010129172 -0.0015946076 -0.0012469161 -235.39485 0 641000 -235.39485 -235.39485 0.00030973746 0.00033857621 0.00026973611 0.00032090006 -235.39485 0 641100 -235.39485 -235.39485 -4.8543059e-05 2.2921376e-05 -7.3886559e-05 -9.4663995e-05 -235.39485 0 641194 -235.39485 -235.39485 4.4433446e-07 -2.2519636e-06 -1.6526855e-05 2.0111821e-05 -235.39485 0 Loop time of 0.512526 on 1 procs for 712 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.394567621 -235.394848123 -235.394848123 Force two-norm initial, final = 0.143286 1.02082e-07 Force max component initial, final = 0.10076 4.30778e-08 Final line search alpha, max atom move = 0.5 2.15389e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38498 | 0.38498 | 0.38498 | 0.0 | 75.11 Neigh | 0.010752 | 0.010752 | 0.010752 | 0.0 | 2.10 Comm | 0.043289 | 0.043289 | 0.043289 | 0.0 | 8.45 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.13 Other | | 0.07274 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 52 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 : 641194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641194 -235.39938 -235.39938 93.992576 48.218727 100.35207 133.40694 -235.39938 0 641200 -235.39954 -235.39954 -10.958228 19.084671 -90.885216 38.925861 -235.39954 0 641300 -235.39989 -235.39989 0.051609532 -1.7847366 1.9091662 0.030398929 -235.39989 0 641400 -235.39989 -235.39989 -0.10538292 0.095770454 -0.43209769 0.020178467 -235.39989 0 641500 -235.39989 -235.39989 -0.0014618288 -0.025870307 0.049527186 -0.028042366 -235.39989 0 641600 -235.39989 -235.39989 0.0053271393 -0.0010225454 0.036004091 -0.019000127 -235.39989 0 641700 -235.39989 -235.39989 -0.0031414329 -0.0042607911 -0.0031867014 -0.001976806 -235.39989 0 641721 -235.39989 -235.39989 -5.522409e-05 -0.00020895333 0.00024364977 -0.00020036871 -235.39989 0 Loop time of 0.422936 on 1 procs for 527 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.399383287 -235.399893725 -235.399893725 Force two-norm initial, final = 0.374693 8.6175e-07 Force max component initial, final = 0.285691 5.21744e-07 Final line search alpha, max atom move = 1 5.21744e-07 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30271 | 0.30271 | 0.30271 | 0.0 | 71.57 Neigh | 0.062086 | 0.062086 | 0.062086 | 0.0 | 14.68 Comm | 0.0096147 | 0.0096147 | 0.0096147 | 0.0 | 2.27 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.13 Other | | 0.04789 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641721 -235.39268 -235.39268 163.63692 87.798178 126.27398 276.83861 -235.39268 0 641800 -235.39525 -235.39525 8.2661492 5.3191221 4.6244657 14.85486 -235.39525 0 641900 -235.3953 -235.3953 -7.3339163 -9.6003374 -10.126367 -2.2750448 -235.3953 0 642000 -235.39534 -235.39534 -1.6447858 0.21719256 0.65215478 -5.8037049 -235.39534 0 642100 -235.39553 -235.39553 -0.23194041 -3.2100343 -3.8355111 6.3497242 -235.39553 0 642200 -235.39555 -235.39555 0.0079138324 0.035763399 -0.22404935 0.21202744 -235.39555 0 642300 -235.39555 -235.39555 -0.090193081 0.078011805 -0.13416771 -0.21442333 -235.39555 0 642400 -235.39555 -235.39555 0.14542128 0.15761949 0.26065846 0.017985886 -235.39555 0 642500 -235.39555 -235.39555 -0.0058419754 -0.005258068 -0.0075054662 -0.0047623921 -235.39555 0 642600 -235.39555 -235.39555 -0.00016437433 -0.00016280915 -0.00016507987 -0.00016523398 -235.39555 0 642673 -235.39555 -235.39555 9.4523038e-06 2.1164088e-05 -9.3179603e-06 1.6510783e-05 -235.39555 0 Loop time of 0.623041 on 1 procs for 952 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.392678077 -235.395547617 -235.395547617 Force two-norm initial, final = 0.687586 6.14419e-08 Force max component initial, final = 0.592958 4.53563e-08 Final line search alpha, max atom move = 1 4.53563e-08 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28587 | 0.28587 | 0.28587 | 0.0 | 45.88 Neigh | 0.21868 | 0.21868 | 0.21868 | 0.0 | 35.10 Comm | 0.054221 | 0.054221 | 0.054221 | 0.0 | 8.70 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.13 Other | | 0.06326 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 702 Dangerous builds = 664 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642673 -235.38576 -235.38576 177.42479 96.655713 131.15691 304.46176 -235.38576 0 642700 -235.38859 -235.38859 -12.499589 -16.036106 -16.372242 -5.09042 -235.38859 0 642800 -235.3889 -235.3889 2.3638079 1.4967646 1.9258287 3.6688304 -235.3889 0 642900 -235.38891 -235.38891 -0.50913094 -1.69241 1.7328991 -1.5678819 -235.38891 0 643000 -235.38892 -235.38892 0.055434732 0.17164634 -0.062280156 0.056938009 -235.38892 0 643100 -235.38892 -235.38892 -0.048831487 -0.056680214 -0.044120652 -0.045693595 -235.38892 0 643163 -235.38892 -235.38892 0.0020599477 0.0050618932 -0.0012475646 0.0023655145 -235.38892 0 Loop time of 0.278907 on 1 procs for 490 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.385761985 -235.388916358 -235.388916358 Force two-norm initial, final = 0.749911 2.36578e-05 Force max component initial, final = 0.652331 1.08514e-05 Final line search alpha, max atom move = 1 1.08514e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19093 | 0.19093 | 0.19093 | 0.0 | 68.46 Neigh | 0.032378 | 0.032378 | 0.032378 | 0.0 | 11.61 Comm | 0.0096147 | 0.0096147 | 0.0096147 | 0.0 | 3.45 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.15 Other | | 0.0455 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 150 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643163 -235.37598 -235.37598 142.55942 63.33254 122.16091 242.18482 -235.37598 0 643200 -235.3775 -235.3775 2.4838067 2.6887993 3.1302122 1.6324085 -235.3775 0 643300 -235.37763 -235.37763 -5.0871318 -4.5336897 -4.6440103 -6.0836953 -235.37763 0 643400 -235.37763 -235.37763 0.20354781 0.1684713 0.14461219 0.29755995 -235.37763 0 643500 -235.37763 -235.37763 0.0046351244 0.0084019792 -0.048055287 0.053558681 -235.37763 0 643600 -235.37763 -235.37763 -0.0018999909 -0.00244637 0.0013992157 -0.0046528184 -235.37763 0 643679 -235.37763 -235.37763 -0.00021201588 -0.00068237428 -0.00022276836 0.000269095 -235.37763 0 Loop time of 0.45089 on 1 procs for 516 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.375979864 -235.377631173 -235.377631173 Force two-norm initial, final = 0.603735 1.72717e-06 Force max component initial, final = 0.519075 1.46334e-06 Final line search alpha, max atom move = 1 1.46334e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30454 | 0.30454 | 0.30454 | 0.0 | 67.54 Neigh | 0.055371 | 0.055371 | 0.055371 | 0.0 | 12.28 Comm | 0.01107 | 0.01107 | 0.01107 | 0.0 | 2.46 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.12 Other | | 0.0793 | | | 17.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 121 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 : 643679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643679 -235.35684 -235.35684 95.903963 14.349615 94.561306 178.80097 -235.35684 0 643700 -235.35759 -235.35759 -3.2526373 -4.3708818 -4.4234697 -0.96356051 -235.35759 0 643800 -235.35767 -235.35767 -0.68496467 -0.15823234 -1.7517737 -0.144888 -235.35767 0 643900 -235.35767 -235.35767 -0.0022028329 0.0012464759 0.021691488 -0.029546463 -235.35767 0 644000 -235.35767 -235.35767 0.019554011 0.0041295627 0.038391576 0.016140895 -235.35767 0 644100 -235.35767 -235.35767 -1.4098497e-05 2.9059613e-06 -9.7148507e-05 5.1947055e-05 -235.35767 0 644200 -235.35767 -235.35767 6.2513172e-06 -9.4448877e-06 3.3893641e-05 -5.694802e-06 -235.35767 0 644300 -235.35767 -235.35767 3.9696941e-08 -9.5902873e-07 -1.030779e-08 1.0884273e-06 -235.35767 0 644400 -235.35767 -235.35767 2.9897305e-08 2.7128572e-08 3.7475604e-08 2.508774e-08 -235.35767 0 644401 -235.35767 -235.35767 7.8705371e-10 -3.2239839e-09 -1.660838e-09 7.245983e-09 -235.35767 0 Loop time of 0.48929 on 1 procs for 722 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.356840843 -235.357669648 -235.357669648 Force two-norm initial, final = 0.439362 1.99317e-11 Force max component initial, final = 0.383328 1.5533e-11 Final line search alpha, max atom move = 1 1.5533e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39469 | 0.39469 | 0.39469 | 0.0 | 80.67 Neigh | 0.032496 | 0.032496 | 0.032496 | 0.0 | 6.64 Comm | 0.01189 | 0.01189 | 0.01189 | 0.0 | 2.43 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.13 Other | | 0.04941 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 73 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 : 644401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644401 -235.32825 -235.32825 60.508981 -26.074431 60.744534 146.85684 -235.32825 0 644500 -235.32891 -235.32891 -1.3713263 -1.3543431 -2.0465116 -0.71312406 -235.32891 0 644600 -235.32892 -235.32892 -0.61945143 -0.70913484 -0.59368572 -0.55553374 -235.32892 0 644700 -235.32892 -235.32892 -0.035543816 0.010812944 -0.063726124 -0.053718269 -235.32892 0 644800 -235.32892 -235.32892 -0.019735198 -0.025718616 -0.0069873185 -0.026499659 -235.32892 0 644900 -235.32892 -235.32892 -0.00033118321 -0.0021190351 -0.00028547109 0.0014109566 -235.32892 0 645000 -235.32892 -235.32892 -0.0024852585 -0.0028274339 -0.00099263276 -0.0036357088 -235.32892 0 645100 -235.32892 -235.32892 -2.5215584e-05 0.00014646897 -0.00019822535 -2.3890373e-05 -235.32892 0 645131 -235.32892 -235.32892 1.3634945e-06 1.5887154e-06 1.4219381e-07 2.3595744e-06 -235.32892 0 Loop time of 0.254311 on 1 procs for 730 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.328252951 -235.328922706 -235.328922706 Force two-norm initial, final = 0.350355 2.10539e-07 Force max component initial, final = 0.314898 9.73542e-08 Final line search alpha, max atom move = 0.5 4.86771e-08 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18642 | 0.18642 | 0.18642 | 0.0 | 73.30 Neigh | 0.020045 | 0.020045 | 0.020045 | 0.0 | 7.88 Comm | 0.01184 | 0.01184 | 0.01184 | 0.0 | 4.66 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.04 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.23 Other | | 0.0353 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645131 -235.29594 -235.29594 70.030895 -7.4191591 42.327923 175.18392 -235.29594 0 645200 -235.29704 -235.29704 -0.33765222 -0.74490557 -0.17131838 -0.096732704 -235.29704 0 645300 -235.29706 -235.29706 -0.032230727 0.50635364 0.31735023 -0.92039605 -235.29706 0 645400 -235.29706 -235.29706 -0.046806986 0.1588912 -0.22221637 -0.077095786 -235.29706 0 645500 -235.29706 -235.29706 -0.0082118036 0.00088013181 -0.007692631 -0.017822912 -235.29706 0 645600 -235.29706 -235.29706 -0.00079103741 -0.0012804794 -0.00051570019 -0.00057693261 -235.29706 0 645673 -235.29706 -235.29706 -5.0535924e-07 -6.5226498e-06 -6.0821256e-07 5.6147847e-06 -235.29706 0 Loop time of 0.230671 on 1 procs for 542 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.295937517 -235.297062798 -235.297062798 Force two-norm initial, final = 0.394616 2.81594e-08 Force max component initial, final = 0.375677 1.39922e-08 Final line search alpha, max atom move = 0.5 6.99609e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17176 | 0.17176 | 0.17176 | 0.0 | 74.46 Neigh | 0.021102 | 0.021102 | 0.021102 | 0.0 | 9.15 Comm | 0.0097413 | 0.0097413 | 0.0097413 | 0.0 | 4.22 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.19 Other | | 0.02754 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645673 -235.26977 -235.26977 111.13848 64.849174 34.027858 234.53839 -235.26977 0 645700 -235.27207 -235.27207 -1.9642608 -1.2136002 -19.521094 14.841912 -235.27207 0 645800 -235.2722 -235.2722 0.97940008 1.3140459 1.1887831 0.43537127 -235.2722 0 645900 -235.27221 -235.27221 0.11086246 0.13266014 0.1527307 0.047196549 -235.27221 0 646000 -235.27221 -235.27221 0.00010522662 -0.029907882 0.050001135 -0.019777573 -235.27221 0 646094 -235.27221 -235.27221 -2.1866448e-05 -3.7752728e-05 -4.9047397e-05 2.120078e-05 -235.27221 0 Loop time of 0.357558 on 1 procs for 421 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.269765866 -235.272211667 -235.272211667 Force two-norm initial, final = 0.53846 9.69032e-07 Force max component initial, final = 0.503023 2.18251e-07 Final line search alpha, max atom move = 0.5 1.09126e-07 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25525 | 0.25525 | 0.25525 | 0.0 | 71.39 Neigh | 0.057502 | 0.057502 | 0.057502 | 0.0 | 16.08 Comm | 0.0088346 | 0.0088346 | 0.0088346 | 0.0 | 2.47 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.11 Other | | 0.03551 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 106 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646094 -235.26083 -235.26083 122.36276 112.83687 23.642392 230.60903 -235.26083 0 646100 -235.26221 -235.26221 -79.718787 -162.8559 -150.91879 74.618326 -235.26221 0 646200 -235.26323 -235.26323 -2.887869 -0.81978361 -5.1674927 -2.6763306 -235.26323 0 646300 -235.26324 -235.26324 0.56345187 -0.78807815 1.3851191 1.0933146 -235.26324 0 646400 -235.26324 -235.26324 -1.0603365 -1.1341602 -1.1583901 -0.88845915 -235.26324 0 646500 -235.26324 -235.26324 0.026060296 0.026697915 0.016983567 0.034499407 -235.26324 0 646600 -235.26324 -235.26324 0.0016375444 -0.0057038811 0.0084243435 0.0021921706 -235.26324 0 646700 -235.26324 -235.26324 0.00090436338 0.0012538587 0.00012180485 0.0013374266 -235.26324 0 646800 -235.26324 -235.26324 0.00010979025 0.00010934787 0.00011157555 0.00010844733 -235.26324 0 646806 -235.26324 -235.26324 -5.1827641e-08 -1.2316134e-06 -2.5755239e-07 1.3336829e-06 -235.26324 0 Loop time of 0.342141 on 1 procs for 712 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.260825117 -235.26324004 -235.26324004 Force two-norm initial, final = 0.563915 4.82018e-08 Force max component initial, final = 0.494707 9.89633e-09 Final line search alpha, max atom move = 0.5 4.94816e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22805 | 0.22805 | 0.22805 | 0.0 | 66.65 Neigh | 0.063528 | 0.063528 | 0.063528 | 0.0 | 18.57 Comm | 0.012524 | 0.012524 | 0.012524 | 0.0 | 3.66 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.18 Other | | 0.03728 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 115 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646806 -235.26207 -235.26207 23.788582 10.626624 8.1341427 52.60498 -235.26207 0 646900 -235.26217 -235.26217 0.98319971 1.4199486 0.092214189 1.4374363 -235.26217 0 647000 -235.26217 -235.26217 -0.0036976661 0.057324629 -0.070689141 0.0022715131 -235.26217 0 647086 -235.26217 -235.26217 -5.3550061e-05 -5.0409087e-05 -4.5795892e-05 -6.4445205e-05 -235.26217 0 Loop time of 0.0933361 on 1 procs for 280 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.262065157 -235.26216937 -235.26216937 Force two-norm initial, final = 0.118862 6.56754e-07 Force max component initial, final = 0.112875 1.60992e-07 Final line search alpha, max atom move = 0.5 8.04958e-08 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067893 | 0.067893 | 0.067893 | 0.0 | 72.74 Neigh | 0.0083015 | 0.0083015 | 0.0083015 | 0.0 | 8.89 Comm | 0.0044696 | 0.0044696 | 0.0044696 | 0.0 | 4.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.23 Other | | 0.01242 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647086 -235.26199 -235.26199 2.9228086 0.096745543 1.3575979 7.3140822 -235.26199 0 647100 -235.26199 -235.26199 -0.45031437 0.059777896 -0.99130199 -0.41941903 -235.26199 0 647200 -235.26199 -235.26199 -0.13685891 -0.12757753 -0.099660798 -0.1833384 -235.26199 0 647300 -235.26199 -235.26199 -0.096084439 -0.093233395 -0.15740172 -0.037618204 -235.26199 0 647400 -235.26199 -235.26199 -0.042267485 -0.036825323 -0.01818986 -0.071787272 -235.26199 0 647500 -235.26199 -235.26199 0.0059198131 -0.0202927 -0.057628165 0.095680304 -235.26199 0 647594 -235.26199 -235.26199 1.3385735e-05 0.00036841984 -4.5516865e-05 -0.00028274577 -235.26199 0 Loop time of 0.161119 on 1 procs for 508 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.261988285 -235.261990231 -235.261990231 Force two-norm initial, final = 0.0162799 2.67417e-06 Force max component initial, final = 0.0156945 8.05563e-07 Final line search alpha, max atom move = 1 8.05563e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12746 | 0.12746 | 0.12746 | 0.0 | 79.11 Neigh | 0.0022049 | 0.0022049 | 0.0022049 | 0.0 | 1.37 Comm | 0.0070412 | 0.0070412 | 0.0070412 | 0.0 | 4.37 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.05 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.26 Other | | 0.02393 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647594 -235.26258 -235.26258 -9.8613832 -0.2485529 -4.4862793 -24.849317 -235.26258 0 647600 -235.26259 -235.26259 -0.16743961 3.3822737 2.8782414 -6.7628339 -235.26259 0 647700 -235.26261 -235.26261 0.13148906 0.23914933 0.36544269 -0.21012484 -235.26261 0 647800 -235.26261 -235.26261 -0.14461689 -0.16913114 -0.17901684 -0.085702681 -235.26261 0 647900 -235.26261 -235.26261 0.0061528694 -0.021511259 0.0050554008 0.034914466 -235.26261 0 648000 -235.26261 -235.26261 -0.049756247 -0.054639693 -0.048822477 -0.045806569 -235.26261 0 648083 -235.26261 -235.26261 -1.8254278e-06 0.00032785882 0.00053144342 -0.00086477853 -235.26261 0 Loop time of 0.310041 on 1 procs for 489 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.262583078 -235.262606037 -235.262606037 Force two-norm initial, final = 0.055266 2.37741e-06 Force max component initial, final = 0.0533217 1.85572e-06 Final line search alpha, max atom move = 1 1.85572e-06 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20313 | 0.20313 | 0.20313 | 0.0 | 65.52 Neigh | 0.0059745 | 0.0059745 | 0.0059745 | 0.0 | 1.93 Comm | 0.019804 | 0.019804 | 0.019804 | 0.0 | 6.39 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.13 Other | | 0.08066 | | | 26.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648083 -235.26544 -235.26544 -62.67349 -52.98595 -11.841519 -123.193 -235.26544 0 648100 -235.26573 -235.26573 -23.882463 -23.112252 -23.288921 -25.246218 -235.26573 0 648200 -235.26606 -235.26606 -3.7602516 -11.368684 -9.2631242 9.3510539 -235.26606 0 648300 -235.26614 -235.26614 6.8823888 9.851284 9.049278 1.7466044 -235.26614 0 648400 -235.26621 -235.26621 0.96892774 0.42276515 0.84199926 1.6420188 -235.26621 0 648500 -235.26622 -235.26622 0.077156916 0.27774915 -0.37788741 0.33160901 -235.26622 0 648600 -235.26622 -235.26622 0.044070494 0.0098255596 0.13715618 -0.014770262 -235.26622 0 648700 -235.26622 -235.26622 0.033130936 0.01667489 0.085834153 -0.0031162336 -235.26622 0 648800 -235.26622 -235.26622 0.0025763398 0.0025291139 0.0025189858 0.0026809196 -235.26622 0 648900 -235.26622 -235.26622 0.0042320391 0.0037147735 0.0039283916 0.0050529523 -235.26622 0 648962 -235.26622 -235.26622 4.7224106e-05 -0.00060736165 -0.00051079597 0.0012598299 -235.26622 0 Loop time of 0.401655 on 1 procs for 879 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.265442054 -235.266217803 -235.266217803 Force two-norm initial, final = 0.294592 3.23183e-06 Force max component initial, final = 0.264344 2.70352e-06 Final line search alpha, max atom move = 1 2.70352e-06 Iterations, force evaluations = 879 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22998 | 0.22998 | 0.22998 | 0.0 | 57.26 Neigh | 0.10378 | 0.10378 | 0.10378 | 0.0 | 25.84 Comm | 0.022093 | 0.022093 | 0.022093 | 0.0 | 5.50 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.04 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.18 Other | | 0.04491 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 491 Dangerous builds = 428 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648962 -235.28129 -235.28129 -123.16771 -104.69658 -22.076121 -242.73043 -235.28129 0 649000 -235.28298 -235.28298 -44.662466 -61.218418 -54.566594 -18.202387 -235.28298 0 649100 -235.2839 -235.2839 -4.9806953 0.57237728 -1.6134832 -13.90098 -235.2839 0 649200 -235.28407 -235.28407 12.122925 6.8927973 9.0399268 20.43605 -235.28407 0 649300 -235.28413 -235.28413 -5.4228902 -6.7529128 -6.1655437 -3.350214 -235.28413 0 649400 -235.28428 -235.28428 -0.23120901 -0.55069537 -0.54103648 0.39810484 -235.28428 0 649500 -235.28429 -235.28429 -0.018308429 0.14541044 0.012953121 -0.21328885 -235.28429 0 649600 -235.28429 -235.28429 -0.10654556 -0.031243674 -0.11374492 -0.17464807 -235.28429 0 649700 -235.28429 -235.28429 0.0077119065 -0.1399155 0.043779254 0.11927197 -235.28429 0 649800 -235.28429 -235.28429 0.0033964788 0.00335776 0.0035514371 0.0032802393 -235.28429 0 649812 -235.28429 -235.28429 0.00015402099 0.00016548671 0.00013103936 0.00016553689 -235.28429 0 Loop time of 0.83054 on 1 procs for 850 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.281292324 -235.284291223 -235.284291223 Force two-norm initial, final = 0.580744 5.7839e-07 Force max component initial, final = 0.520774 3.55204e-07 Final line search alpha, max atom move = 1 3.55204e-07 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48511 | 0.48511 | 0.48511 | 0.0 | 58.41 Neigh | 0.2451 | 0.2451 | 0.2451 | 0.0 | 29.51 Comm | 0.041849 | 0.041849 | 0.041849 | 0.0 | 5.04 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.09 Other | | 0.05756 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 686 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649812 -235.31275 -235.31275 -89.177625 -32.963903 -30.409872 -204.1591 -235.31275 0 649900 -235.31414 -235.31414 22.618016 11.769923 15.656834 40.42729 -235.31414 0 650000 -235.31432 -235.31432 -6.3564306 -7.9180038 -7.2595393 -3.8917488 -235.31432 0 650100 -235.31443 -235.31443 -2.9423179 -1.1974518 -3.5148759 -4.1146261 -235.31443 0 650200 -235.31446 -235.31446 0.36138742 0.18724487 0.8819706 0.01494678 -235.31446 0 650300 -235.31446 -235.31446 0.097497043 0.21933221 0.15911233 -0.08595341 -235.31446 0 650400 -235.31446 -235.31446 0.014949671 0.021500602 0.0065440691 0.01680434 -235.31446 0 650500 -235.31446 -235.31446 0.0078234332 0.0056335864 0.0090166952 0.0088200181 -235.31446 0 650600 -235.31446 -235.31446 -0.00024509269 -0.00075236312 0.00047692727 -0.00045984222 -235.31446 0 650700 -235.31446 -235.31446 -0.0009641763 -0.0017547038 -0.00055216179 -0.00058566334 -235.31446 0 650800 -235.31446 -235.31446 -8.8348085e-06 -7.923077e-06 -3.3208108e-06 -1.5260538e-05 -235.31446 0 650832 -235.31446 -235.31446 -6.8883241e-07 -7.9058477e-06 1.3091032e-06 4.5302472e-06 -235.31446 0 Loop time of 1.00326 on 1 procs for 1020 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.312749586 -235.314457946 -235.314457946 Force two-norm initial, final = 0.45822 4.42927e-08 Force max component initial, final = 0.437905 1.69546e-08 Final line search alpha, max atom move = 1 1.69546e-08 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57752 | 0.57752 | 0.57752 | 0.0 | 57.56 Neigh | 0.26794 | 0.26794 | 0.26794 | 0.0 | 26.71 Comm | 0.044285 | 0.044285 | 0.044285 | 0.0 | 4.41 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.11 Other | | 0.1123 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 506 Dangerous builds = 452 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650832 -235.34486 -235.34486 -57.805426 20.845303 -45.113332 -149.14825 -235.34486 0 650900 -235.34562 -235.34562 0.14028701 -0.97267708 0.71687151 0.6766666 -235.34562 0 651000 -235.34564 -235.34564 -1.8645444 -0.28600055 -3.5389229 -1.7687096 -235.34564 0 651100 -235.34564 -235.34564 -0.23587621 -0.29522636 -0.35088523 -0.061517039 -235.34564 0 651200 -235.34564 -235.34564 -0.038061884 -0.023360017 -0.05430113 -0.036524505 -235.34564 0 651300 -235.34564 -235.34564 -0.00063160379 0.0011954471 -0.001057707 -0.0020325514 -235.34564 0 651400 -235.34564 -235.34564 -1.3099465e-05 -6.4426033e-06 -1.0362166e-05 -2.2493625e-05 -235.34564 0 651500 -235.34564 -235.34564 -3.6244788e-06 -4.7525414e-06 -3.8006731e-06 -2.3202219e-06 -235.34564 0 651518 -235.34564 -235.34564 -1.5203294e-07 -4.5507001e-07 -4.8135226e-07 4.8032343e-07 -235.34564 0 Loop time of 0.31107 on 1 procs for 686 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.344861305 -235.34563785 -235.34563785 Force two-norm initial, final = 0.343134 3.94467e-09 Force max component initial, final = 0.319859 1.20515e-09 Final line search alpha, max atom move = 1 1.20515e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22032 | 0.22032 | 0.22032 | 0.0 | 70.83 Neigh | 0.030067 | 0.030067 | 0.030067 | 0.0 | 9.67 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 4.82 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.04 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.22 Other | | 0.04486 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 126 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 : 651518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651518 -235.36923 -235.36923 -72.796566 5.0958683 -74.747502 -148.73806 -235.36923 0 651600 -235.36986 -235.36986 -1.8271077 -3.2568275 2.8517077 -5.0762034 -235.36986 0 651700 -235.36988 -235.36988 -0.14610138 -0.00053066686 -0.25296048 -0.18481298 -235.36988 0 651800 -235.36988 -235.36988 -0.016363324 -0.00082134874 0.024473267 -0.07274189 -235.36988 0 651900 -235.36988 -235.36988 7.7788035e-05 -0.0030111783 0.011107129 -0.007862587 -235.36988 0 652000 -235.36988 -235.36988 -0.0014655823 -0.0017268176 -0.0018675824 -0.00080234684 -235.36988 0 652092 -235.36988 -235.36988 -0.00070518935 -0.00077574103 -0.00071242238 -0.00062740463 -235.36988 0 Loop time of 0.258421 on 1 procs for 574 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 = -235.369229657 -235.369876231 -235.369876231 Force two-norm initial, final = 0.361157 2.71121e-06 Force max component initial, final = 0.318948 1.66258e-06 Final line search alpha, max atom move = 1 1.66258e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18218 | 0.18218 | 0.18218 | 0.0 | 70.50 Neigh | 0.026613 | 0.026613 | 0.026613 | 0.0 | 10.30 Comm | 0.012462 | 0.012462 | 0.012462 | 0.0 | 4.82 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.23 Other | | 0.03649 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 110 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652092 -235.38365 -235.38365 -116.11989 -44.891648 -110.86121 -192.6068 -235.38365 0 652100 -235.38443 -235.38443 -28.982002 8.5465208 -67.549123 -27.943404 -235.38443 0 652200 -235.3847 -235.3847 -3.6246817 -3.4569427 -4.2793322 -3.1377702 -235.3847 0 652300 -235.38471 -235.38471 -0.030578451 -0.06125048 0.022732681 -0.053217553 -235.38471 0 652400 -235.38471 -235.38471 -0.17354113 -0.28630604 0.034731023 -0.26904838 -235.38471 0 652500 -235.38471 -235.38471 0.039396683 0.031382581 0.04621666 0.040590809 -235.38471 0 652600 -235.38471 -235.38471 0.0033998777 0.0028461508 0.0056383584 0.0017151238 -235.38471 0 652700 -235.38471 -235.38471 0.026225906 0.029317196 0.021885351 0.02747517 -235.38471 0 652800 -235.38471 -235.38471 0.00350645 0.0072646377 -0.00090573924 0.0041604516 -235.38471 0 652900 -235.38471 -235.38471 0.00018810525 -3.3327503e-06 0.00039278253 0.00017486598 -235.38471 0 653000 -235.38471 -235.38471 1.2296338e-05 1.1254668e-05 1.6333448e-05 9.3008986e-06 -235.38471 0 653001 -235.38471 -235.38471 -2.8743513e-05 3.8177852e-05 -0.00011955158 -4.8568114e-06 -235.38471 0 Loop time of 0.647895 on 1 procs for 909 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.383645622 -235.384711798 -235.384711798 Force two-norm initial, final = 0.490395 2.82106e-07 Force max component initial, final = 0.412964 2.56337e-07 Final line search alpha, max atom move = 1 2.56337e-07 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44128 | 0.44128 | 0.44128 | 0.0 | 68.11 Neigh | 0.025337 | 0.025337 | 0.025337 | 0.0 | 3.91 Comm | 0.035281 | 0.035281 | 0.035281 | 0.0 | 5.45 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.15 Other | | 0.1448 | | | 22.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 100 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 : 653001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653001 -235.39082 -235.39082 -146.60272 -79.340918 -122.3112 -238.15602 -235.39082 0 653100 -235.3922 -235.3922 -22.205613 -27.313181 -28.148958 -11.1547 -235.3922 0 653200 -235.39248 -235.39248 -4.1221971 -0.13611982 0.55725306 -12.787724 -235.39248 0 653300 -235.39259 -235.39259 5.9174987 3.5303076 3.1085195 11.113669 -235.39259 0 653400 -235.39278 -235.39278 -5.515249 -6.8645941 -7.0955516 -2.5856014 -235.39278 0 653500 -235.39285 -235.39285 0.0020223437 0.27893726 -0.23900734 -0.03386289 -235.39285 0 653600 -235.39285 -235.39285 0.16977843 0.12707149 0.40903561 -0.026771798 -235.39285 0 653700 -235.39285 -235.39285 0.095602525 0.53748523 -0.076125026 -0.17455264 -235.39285 0 653800 -235.39285 -235.39285 -0.036585782 -0.038561417 0.097535917 -0.16873185 -235.39285 0 653900 -235.39285 -235.39285 -0.00022661536 -0.00034295266 -0.00015091188 -0.00018598154 -235.39285 0 654000 -235.39285 -235.39285 -7.9238583e-06 -2.2023315e-05 -1.0460297e-05 8.7120372e-06 -235.39285 0 654072 -235.39285 -235.39285 -6.0412281e-11 -6.938399e-08 7.3953714e-08 -4.7509608e-09 -235.39285 0 Loop time of 0.889667 on 1 procs for 1071 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.390815798 -235.392849071 -235.392849071 Force two-norm initial, final = 0.604712 4.29508e-10 Force max component initial, final = 0.510507 1.58501e-10 Final line search alpha, max atom move = 1 1.58501e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4578 | 0.4578 | 0.4578 | 0.0 | 51.46 Neigh | 0.314 | 0.314 | 0.314 | 0.0 | 35.29 Comm | 0.048082 | 0.048082 | 0.048082 | 0.0 | 5.40 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.13 Other | | 0.06846 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 764 Dangerous builds = 721 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654072 -235.39536 -235.39536 -159.8851 -94.590919 -118.42858 -266.63579 -235.39536 0 654100 -235.39749 -235.39749 -87.411174 -138.47556 -154.19644 30.438474 -235.39749 0 654200 -235.39843 -235.39843 0.40892756 3.22812 3.8770977 -5.8784351 -235.39843 0 654300 -235.39846 -235.39846 -0.55691288 -1.4188023 -0.17814888 -0.073787454 -235.39846 0 654400 -235.39846 -235.39846 0.092208914 0.022023629 0.28600325 -0.031400138 -235.39846 0 654500 -235.39846 -235.39846 0.0025329594 -0.041110914 0.0077049699 0.041004822 -235.39846 0 654600 -235.39846 -235.39846 5.0295803e-05 -0.00037659702 0.00035720574 0.00017027869 -235.39846 0 654607 -235.39846 -235.39846 -3.6251355e-06 1.3288663e-05 -6.5260131e-06 -1.7638057e-05 -235.39846 0 Loop time of 0.553725 on 1 procs for 535 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.395364435 -235.398456539 -235.398456539 Force two-norm initial, final = 0.665477 1.33818e-07 Force max component initial, final = 0.571378 4.24133e-08 Final line search alpha, max atom move = 1 4.24133e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34126 | 0.34126 | 0.34126 | 0.0 | 61.63 Neigh | 0.095099 | 0.095099 | 0.095099 | 0.0 | 17.17 Comm | 0.030216 | 0.030216 | 0.030216 | 0.0 | 5.46 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.10 Other | | 0.08646 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 212 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654607 -235.39748 -235.39748 -122.46593 -66.895143 -104.39964 -196.103 -235.39748 0 654700 -235.39849 -235.39849 -16.443476 -20.471693 -23.339862 -5.518874 -235.39849 0 654800 -235.39869 -235.39869 -4.1669855 0.1728185 3.2211576 -15.894933 -235.39869 0 654900 -235.39875 -235.39875 4.4433953 3.3710632 2.621818 7.3373047 -235.39875 0 655000 -235.39887 -235.39887 -3.9466117 -7.6346158 -4.8747169 0.66949747 -235.39887 0 655100 -235.39889 -235.39889 1.7675437 2.1613555 0.89609153 2.245184 -235.39889 0 655200 -235.3989 -235.3989 0.024604 -0.16455735 0.23059805 0.0077712933 -235.3989 0 655300 -235.3989 -235.3989 -0.22282838 -0.02314796 -0.33881362 -0.30652357 -235.3989 0 655400 -235.3989 -235.3989 -0.032793577 -0.022744343 -0.04237789 -0.0332585 -235.3989 0 655430 -235.3989 -235.3989 -0.00073249227 -0.00011247388 -0.00072738672 -0.0013576162 -235.3989 0 Loop time of 0.630353 on 1 procs for 823 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.397475325 -235.398901704 -235.398901704 Force two-norm initial, final = 0.502563 7.30763e-06 Force max component initial, final = 0.420085 2.90845e-06 Final line search alpha, max atom move = 1 2.90845e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32585 | 0.32585 | 0.32585 | 0.0 | 51.69 Neigh | 0.19165 | 0.19165 | 0.19165 | 0.0 | 30.40 Comm | 0.024642 | 0.024642 | 0.024642 | 0.0 | 3.91 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.012965 | 0.012965 | 0.012965 | 0.0 | 2.06 Other | | 0.07513 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 658 Dangerous builds = 577 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655430 -235.38519 -235.38519 -44.098531 -22.248217 -72.977071 -37.070306 -235.38519 0 655500 -235.38523 -235.38523 0.104623 0.40403526 -0.25482504 0.16465877 -235.38523 0 655600 -235.38523 -235.38523 -0.09493739 0.00074734331 -0.033336678 -0.25222283 -235.38523 0 655700 -235.38523 -235.38523 -0.15793942 -0.13446891 -0.10644772 -0.23290164 -235.38523 0 655800 -235.38523 -235.38523 0.052660902 0.13478459 -0.0082766766 0.031474797 -235.38523 0 655900 -235.38523 -235.38523 -0.016584085 -0.016240157 -0.0073286141 -0.026183483 -235.38523 0 656000 -235.38523 -235.38523 0.0028899098 0.0068604619 0.0058606456 -0.0040513781 -235.38523 0 656036 -235.38523 -235.38523 0.0039833561 0.0044157654 0.0019517846 0.0055825182 -235.38523 0 Loop time of 0.214036 on 1 procs for 606 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 = -235.385187587 -235.385230258 -235.385230258 Force two-norm initial, final = 0.181802 1.68283e-05 Force max component initial, final = 0.15629 1.19541e-05 Final line search alpha, max atom move = 1 1.19541e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1634 | 0.1634 | 0.1634 | 0.0 | 76.34 Neigh | 0.0091574 | 0.0091574 | 0.0091574 | 0.0 | 4.28 Comm | 0.0096726 | 0.0096726 | 0.0096726 | 0.0 | 4.52 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.25 Other | | 0.03117 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656036 -235.35513 -235.35513 52.014372 20.239328 -10.508409 146.3122 -235.35513 0 656100 -235.35656 -235.35656 0.36618944 0.48852915 0.64493638 -0.034897198 -235.35656 0 656200 -235.35659 -235.35659 -0.01316565 -0.032351022 0.0034084275 -0.010554356 -235.35659 0 656300 -235.35659 -235.35659 0.063346053 0.12941336 0.077245814 -0.016621013 -235.35659 0 656400 -235.35659 -235.35659 0.03924658 0.034177995 0.04291094 0.040650806 -235.35659 0 656500 -235.35659 -235.35659 0.026470669 0.020361069 0.016544338 0.042506601 -235.35659 0 656600 -235.35659 -235.35659 0.00069272794 0.00033921298 0.0013547035 0.00038426735 -235.35659 0 656700 -235.35659 -235.35659 2.8039799e-06 -7.413437e-07 8.3022325e-06 8.5105095e-07 -235.35659 0 656774 -235.35659 -235.35659 -6.3654288e-09 2.6098986e-08 -6.1071683e-08 1.587641e-08 -235.35659 0 Loop time of 0.456548 on 1 procs for 738 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.355131314 -235.356592461 -235.356592461 Force two-norm initial, final = 0.327555 3.11592e-09 Force max component initial, final = 0.313317 6.70038e-10 Final line search alpha, max atom move = 0.5 3.35019e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33642 | 0.33642 | 0.33642 | 0.0 | 73.69 Neigh | 0.041744 | 0.041744 | 0.041744 | 0.0 | 9.14 Comm | 0.029569 | 0.029569 | 0.029569 | 0.0 | 6.48 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.14 Other | | 0.04806 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 150 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656774 -235.31934 -235.31934 195.96516 106.49032 106.46905 374.93611 -235.31934 0 656800 -235.3259 -235.3259 -41.046894 -48.355864 -55.857581 -18.927236 -235.3259 0 656900 -235.32655 -235.32655 -3.0186464 1.221573 5.3150911 -15.592603 -235.32655 0 657000 -235.32683 -235.32683 19.909142 16.094316 12.685107 30.948003 -235.32683 0 657100 -235.32698 -235.32698 -8.3310127 -9.9684493 -11.597749 -3.4268401 -235.32698 0 657200 -235.32757 -235.32757 1.1154368 0.4266671 0.58578776 2.3338555 -235.32757 0 657300 -235.32762 -235.32762 3.2435541 2.9940378 5.1317984 1.604826 -235.32762 0 657400 -235.32762 -235.32762 0.81321014 0.56885836 1.150294 0.72047808 -235.32762 0 657500 -235.32762 -235.32762 0.013499154 0.10992064 -0.10384171 0.034418533 -235.32762 0 657600 -235.32762 -235.32762 0.0024755648 0.0041203959 -0.0032729301 0.0065792287 -235.32762 0 657700 -235.32762 -235.32762 -0.0041054417 0.025578104 0.023641073 -0.061535502 -235.32762 0 657800 -235.32762 -235.32762 -0.041193 -0.039226412 -0.042080585 -0.042272002 -235.32762 0 657900 -235.32762 -235.32762 7.3695122e-05 -0.00011459729 0.00039514472 -5.9462066e-05 -235.32762 0 658000 -235.32762 -235.32762 2.4419042e-06 2.886156e-06 4.3894832e-06 5.0073474e-08 -235.32762 0 658100 -235.32762 -235.32762 -2.4296404e-09 -1.1121569e-09 2.0062168e-08 -2.6238932e-08 -235.32762 0 658149 -235.32762 -235.32762 -2.0965975e-09 -1.7125719e-08 -1.0566039e-08 2.1401966e-08 -235.32762 0 Loop time of 0.726975 on 1 procs for 1375 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319338211 -235.327619389 -235.327619389 Force two-norm initial, final = 0.881416 7.57022e-11 Force max component initial, final = 0.803002 4.58228e-11 Final line search alpha, max atom move = 1 4.58228e-11 Iterations, force evaluations = 1375 2749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41625 | 0.41625 | 0.41625 | 0.0 | 57.26 Neigh | 0.16679 | 0.16679 | 0.16679 | 0.0 | 22.94 Comm | 0.052492 | 0.052492 | 0.052492 | 0.0 | 7.22 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.04 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.17 Other | | 0.08995 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 763 Dangerous builds = 680 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658149 -235.30336 -235.30336 248.39352 132.68948 177.43461 435.05648 -235.30336 0 658200 -235.31128 -235.31128 -5.4581885 -5.6911398 -9.9003866 -0.78303903 -235.31128 0 658300 -235.31152 -235.31152 -0.74573152 -1.6790142 -2.0535353 1.495355 -235.31152 0 658400 -235.31159 -235.31159 0.20542275 0.18198414 0.21484501 0.2194391 -235.31159 0 658500 -235.3116 -235.3116 -0.35671472 -0.41664844 -0.33710111 -0.31639462 -235.3116 0 658600 -235.3116 -235.3116 -0.16019528 -0.063569936 -0.19127158 -0.22574434 -235.3116 0 658700 -235.3116 -235.3116 7.3360106e-05 0.0001272068 0.00010845317 -1.5579655e-05 -235.3116 0 658738 -235.3116 -235.3116 0.00029915087 0.00030873194 0.00052216597 6.6554693e-05 -235.3116 0 Loop time of 0.378064 on 1 procs for 589 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30336101 -235.311596304 -235.311596304 Force two-norm initial, final = 1.06022 1.61553e-06 Force max component initial, final = 0.932327 1.11941e-06 Final line search alpha, max atom move = 1 1.11941e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20799 | 0.20799 | 0.20799 | 0.0 | 55.01 Neigh | 0.12479 | 0.12479 | 0.12479 | 0.0 | 33.01 Comm | 0.014016 | 0.014016 | 0.014016 | 0.0 | 3.71 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.13 Other | | 0.03067 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 268 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658738 -235.29355 -235.29355 179.02159 101.67626 138.27266 297.11584 -235.29355 0 658800 -235.29547 -235.29547 6.9602234 8.3300121 8.647837 3.9028212 -235.29547 0 658900 -235.29555 -235.29555 -2.5692365 -0.19227643 0.2944599 -7.8098929 -235.29555 0 659000 -235.29567 -235.29567 0.81374985 5.2079125 -1.2527429 -1.51392 -235.29567 0 659100 -235.29568 -235.29568 -0.71272369 -0.26482201 -0.91592244 -0.95742661 -235.29568 0 659200 -235.29568 -235.29568 0.0032598743 0.03724107 -0.050439588 0.022978142 -235.29568 0 659300 -235.29568 -235.29568 0.0028965533 -0.0048525265 0.0080464659 0.0054957205 -235.29568 0 659400 -235.29568 -235.29568 0.008124981 0.010119335 0.0040403386 0.010215269 -235.29568 0 659500 -235.29568 -235.29568 0.0014395965 0.0036250181 0.0018452623 -0.0011514909 -235.29568 0 659600 -235.29568 -235.29568 -2.2620278e-05 0.00010884753 1.2387446e-05 -0.00018909581 -235.29568 0 659700 -235.29568 -235.29568 -0.0001198955 -6.4937654e-05 -9.9782689e-05 -0.00019496616 -235.29568 0 659800 -235.29568 -235.29568 2.8907135e-09 -6.8694686e-06 6.4260001e-06 4.5214068e-07 -235.29568 0 659830 -235.29568 -235.29568 -4.36522e-09 8.1498184e-08 -1.3368451e-07 3.9090662e-08 -235.29568 0 Loop time of 0.557008 on 1 procs for 1092 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.293546666 -235.295679107 -235.295679107 Force two-norm initial, final = 0.741443 2.21389e-09 Force max component initial, final = 0.637095 4.02571e-10 Final line search alpha, max atom move = 0.5 2.01285e-10 Iterations, force evaluations = 1092 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38733 | 0.38733 | 0.38733 | 0.0 | 69.54 Neigh | 0.07979 | 0.07979 | 0.07979 | 0.0 | 14.32 Comm | 0.021686 | 0.021686 | 0.021686 | 0.0 | 3.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.16 Other | | 0.06715 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 395 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659830 -235.27053 -235.27053 177.10864 96.617337 142.53199 292.17661 -235.27053 0 659900 -235.27226 -235.27226 -2.824353 -3.068275 -3.125947 -2.2788371 -235.27226 0 660000 -235.27231 -235.27231 2.2958276 3.6597567 0.72380697 2.5039192 -235.27231 0 660100 -235.27232 -235.27232 -0.099683671 -0.25522614 -0.10786574 0.064040861 -235.27232 0 660200 -235.27232 -235.27232 0.059487179 0.05888945 0.061704901 0.057867186 -235.27232 0 660300 -235.27232 -235.27232 0.0020416263 -0.037752146 -0.032231015 0.07610804 -235.27232 0 660400 -235.27232 -235.27232 -0.00016305323 -0.00025338758 0.0006693205 -0.00090509263 -235.27232 0 660500 -235.27232 -235.27232 0.00073900164 0.00085482333 0.00049215915 0.00087002244 -235.27232 0 660537 -235.27232 -235.27232 -1.0223081e-05 -1.0786047e-05 -9.1379129e-06 -1.0745281e-05 -235.27232 0 Loop time of 0.283901 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.270531081 -235.272319284 -235.272319284 Force two-norm initial, final = 0.732396 9.3847e-08 Force max component initial, final = 0.6267 2.33074e-08 Final line search alpha, max atom move = 0.5 1.16537e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20171 | 0.20171 | 0.20171 | 0.0 | 71.05 Neigh | 0.029032 | 0.029032 | 0.029032 | 0.0 | 10.23 Comm | 0.013557 | 0.013557 | 0.013557 | 0.0 | 4.78 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.22 Other | | 0.03885 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 123 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660537 -235.24028 -235.24028 186.21233 94.950367 144.78681 318.89983 -235.24028 0 660600 -235.24241 -235.24241 -4.5400695 -6.5263279 19.538015 -26.631895 -235.24241 0 660700 -235.2425 -235.2425 0.37912447 0.40841506 0.66390772 0.065050639 -235.2425 0 660800 -235.24253 -235.24253 -0.35751099 -0.4325246 -0.27319399 -0.36681437 -235.24253 0 660900 -235.24253 -235.24253 -0.1586861 -0.25961142 -0.53180485 0.31535797 -235.24253 0 661000 -235.24253 -235.24253 -0.077077397 -0.11828894 -0.079413314 -0.033529938 -235.24253 0 661100 -235.24253 -235.24253 -0.039296438 -0.059160071 -0.019518481 -0.039210763 -235.24253 0 661200 -235.24253 -235.24253 -0.0066974314 -0.014417301 -0.013312161 0.0076371675 -235.24253 0 661215 -235.24253 -235.24253 0.012838525 0.010461247 0.0063513703 0.021702956 -235.24253 0 Loop time of 0.375518 on 1 procs for 678 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.24027651 -235.242525666 -235.242525666 Force two-norm initial, final = 0.784674 5.63262e-05 Force max component initial, final = 0.68422 4.65596e-05 Final line search alpha, max atom move = 1 4.65596e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26104 | 0.26104 | 0.26104 | 0.0 | 69.52 Neigh | 0.044349 | 0.044349 | 0.044349 | 0.0 | 11.81 Comm | 0.014112 | 0.014112 | 0.014112 | 0.0 | 3.76 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.16 Other | | 0.0553 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 203 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 : 661215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661215 -235.23157 -235.23157 72.648152 53.893434 35.431514 128.61951 -235.23157 0 661300 -235.23196 -235.23196 -0.91540276 -6.5182211 3.8571808 -0.085167938 -235.23196 0 661400 -235.23196 -235.23196 -0.0027903482 -0.0035305421 0.0022983772 -0.0071388797 -235.23196 0 661500 -235.23196 -235.23196 -0.044777619 -0.022446192 -0.038516564 -0.0733701 -235.23196 0 661600 -235.23196 -235.23196 -0.01753649 0.061456735 0.062475578 -0.17654178 -235.23196 0 661700 -235.23196 -235.23196 -0.0089607467 -0.0059441893 -0.012941438 -0.0079966126 -235.23196 0 661702 -235.23196 -235.23196 -0.0015269242 -0.0026283119 0.00069653387 -0.0026489946 -235.23196 0 Loop time of 0.350949 on 1 procs for 487 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.231566174 -235.231961625 -235.231961625 Force two-norm initial, final = 0.311514 1.16627e-05 Force max component initial, final = 0.276047 5.68494e-06 Final line search alpha, max atom move = 1 5.68494e-06 Iterations, force evaluations = 487 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25835 | 0.25835 | 0.25835 | 0.0 | 73.61 Neigh | 0.03643 | 0.03643 | 0.03643 | 0.0 | 10.38 Comm | 0.0078971 | 0.0078971 | 0.0078971 | 0.0 | 2.25 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.12 Other | | 0.04776 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661702 -235.20019 -235.20019 255.88619 153.49344 179.4507 434.71442 -235.20019 0 661800 -235.20454 -235.20454 -9.7041438 -12.904341 -12.44013 -3.7679604 -235.20454 0 661900 -235.20463 -235.20463 -3.4853093 1.0594084 0.39000663 -11.905343 -235.20463 0 662000 -235.20469 -235.20469 6.41685 4.5414561 4.8185116 9.8905823 -235.20469 0 662100 -235.20497 -235.20497 -1.0103105 -1.1903507 -1.1404146 -0.70016631 -235.20497 0 662200 -235.20502 -235.20502 -1.2483758 -1.5557071 -0.87371702 -1.3157032 -235.20502 0 662300 -235.20502 -235.20502 0.21988203 0.45026358 0.010932508 0.19845001 -235.20502 0 662400 -235.20503 -235.20503 -0.080299847 -0.16823115 -0.093269899 0.020601514 -235.20503 0 662500 -235.20503 -235.20503 -0.00012964801 -0.0061539117 -0.013760802 0.01952577 -235.20503 0 662600 -235.20503 -235.20503 -0.0010352102 -0.0049733559 -0.0038940231 0.0057617486 -235.20503 0 662700 -235.20503 -235.20503 0.0001023559 0.0005243939 -0.00047863399 0.00026130779 -235.20503 0 662800 -235.20503 -235.20503 7.7908673e-07 1.2509323e-06 -1.8788703e-06 2.9651982e-06 -235.20503 0 662900 -235.20503 -235.20503 6.2375732e-06 2.4886616e-06 7.7485274e-06 8.4755305e-06 -235.20503 0 662946 -235.20503 -235.20503 1.1446769e-05 1.0629441e-05 1.2297493e-05 1.1413374e-05 -235.20503 0 Loop time of 0.912556 on 1 procs for 1244 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.2001913 -235.205025267 -235.205025267 Force two-norm initial, final = 1.0716 4.26889e-08 Force max component initial, final = 0.933107 2.64087e-08 Final line search alpha, max atom move = 1 2.64087e-08 Iterations, force evaluations = 1244 2487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48573 | 0.48573 | 0.48573 | 0.0 | 53.23 Neigh | 0.26986 | 0.26986 | 0.26986 | 0.0 | 29.57 Comm | 0.032729 | 0.032729 | 0.032729 | 0.0 | 3.59 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.11 Other | | 0.123 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 768 Dangerous builds = 720 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662946 -235.18623 -235.18623 309.0025 225.45928 201.74577 499.80246 -235.18623 0 663000 -235.1928 -235.1928 2.0035722 5.2956458 3.4186839 -2.7036132 -235.1928 0 663100 -235.19302 -235.19302 -2.88079 -5.4008051 -5.0566559 1.8150911 -235.19302 0 663200 -235.19304 -235.19304 -2.8567247 -4.2527055 -2.4136022 -1.9038663 -235.19304 0 663300 -235.19304 -235.19304 -0.00061945036 0.36231698 -0.59821596 0.23404064 -235.19304 0 663400 -235.19304 -235.19304 0.067701395 0.059015278 0.07627261 0.067816298 -235.19304 0 663500 -235.19304 -235.19304 0.025729866 0.0083931396 0.037875458 0.030920999 -235.19304 0 663600 -235.19304 -235.19304 0.02262004 -0.018760224 0.060925085 0.025695259 -235.19304 0 663700 -235.19304 -235.19304 -0.0026359823 -0.048091886 0.012045223 0.028138716 -235.19304 0 663800 -235.19304 -235.19304 -0.012567321 -0.0046626934 -0.024968797 -0.0080704721 -235.19304 0 663900 -235.19304 -235.19304 -0.00079841766 -0.0010919036 0.0018925321 -0.0031958814 -235.19304 0 664000 -235.19304 -235.19304 -0.0021805514 -0.0044455446 -0.0034228568 0.0013267473 -235.19304 0 664100 -235.19304 -235.19304 1.8628381e-05 5.9315215e-05 0.0001241196 -0.00012754967 -235.19304 0 664149 -235.19304 -235.19304 -1.1022223e-05 -1.8352024e-05 -1.5262292e-05 5.4764849e-07 -235.19304 0 Loop time of 0.905337 on 1 procs for 1203 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.18623184 -235.193038735 -235.193038735 Force two-norm initial, final = 1.266 1.44612e-07 Force max component initial, final = 1.07328 3.94233e-08 Final line search alpha, max atom move = 1 3.94233e-08 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62132 | 0.62132 | 0.62132 | 0.0 | 68.63 Neigh | 0.093572 | 0.093572 | 0.093572 | 0.0 | 10.34 Comm | 0.053336 | 0.053336 | 0.053336 | 0.0 | 5.89 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.013255 | 0.013255 | 0.013255 | 0.0 | 1.46 Other | | 0.1236 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 213 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664149 -235.19127 -235.19127 257.01899 201.61559 188.84719 380.59419 -235.19127 0 664200 -235.19314 -235.19314 11.907764 19.242828 19.185479 -2.7050163 -235.19314 0 664300 -235.19392 -235.19392 0.35179098 6.8103557 -5.4865514 -0.26843137 -235.19392 0 664400 -235.19396 -235.19396 -0.37491648 -0.41052547 -0.24149688 -0.47272708 -235.19396 0 664500 -235.19396 -235.19396 0.031957231 0.017767374 0.038984639 0.03911968 -235.19396 0 664600 -235.19396 -235.19396 0.00021228152 -0.000261711 0.00066284119 0.00023571437 -235.19396 0 664659 -235.19396 -235.19396 -4.7107352e-07 -0.00010513627 0.00010281657 9.0647502e-07 -235.19396 0 Loop time of 0.495337 on 1 procs for 510 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191265296 -235.193956314 -235.193956314 Force two-norm initial, final = 1.01652 3.52346e-07 Force max component initial, final = 0.817688 2.25949e-07 Final line search alpha, max atom move = 1 2.25949e-07 Iterations, force evaluations = 510 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29505 | 0.29505 | 0.29505 | 0.0 | 59.57 Neigh | 0.073225 | 0.073225 | 0.073225 | 0.0 | 14.78 Comm | 0.079553 | 0.079553 | 0.079553 | 0.0 | 16.06 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.10 Other | | 0.04691 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 280 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664659 -235.1949 -235.1949 199.88717 159.92589 161.5154 278.22021 -235.1949 0 664700 -235.19561 -235.19561 -32.040744 -44.426656 -44.190742 -7.5048337 -235.19561 0 664800 -235.19607 -235.19607 0.6586751 0.95868374 1.2883801 -0.27103854 -235.19607 0 664900 -235.19609 -235.19609 -0.16818947 -0.042313493 -0.14349319 -0.31876173 -235.19609 0 665000 -235.1961 -235.1961 0.11436684 0.086281153 0.086685392 0.17013399 -235.1961 0 665100 -235.1961 -235.1961 -0.14688638 -0.13533311 -0.13118873 -0.17413731 -235.1961 0 665154 -235.1961 -235.1961 -0.0045743881 -0.0039621045 -0.0049717888 -0.0047892711 -235.1961 0 Loop time of 0.492046 on 1 procs for 495 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194898315 -235.196101039 -235.196101039 Force two-norm initial, final = 0.775432 1.83044e-05 Force max component initial, final = 0.597948 1.06876e-05 Final line search alpha, max atom move = 1 1.06876e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27096 | 0.27096 | 0.27096 | 0.0 | 55.07 Neigh | 0.12748 | 0.12748 | 0.12748 | 0.0 | 25.91 Comm | 0.029025 | 0.029025 | 0.029025 | 0.0 | 5.90 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.10 Other | | 0.06398 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 284 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665154 -235.19704 -235.19704 151.23694 121.87872 122.0282 209.80388 -235.19704 0 665200 -235.19744 -235.19744 10.760942 15.154483 14.995517 2.1328265 -235.19744 0 665300 -235.19758 -235.19758 -6.7715444 -5.8361811 -5.8536737 -8.6247783 -235.19758 0 665400 -235.19766 -235.19766 -11.049607 -13.998193 -13.788084 -5.3625442 -235.19766 0 665500 -235.1977 -235.1977 0.10689938 0.19436984 0.15536594 -0.029037625 -235.1977 0 665600 -235.1977 -235.1977 0.18373893 0.31026305 0.215898 0.025055738 -235.1977 0 665700 -235.1977 -235.1977 0.050135092 0.074547442 0.054174117 0.021683716 -235.1977 0 665800 -235.1977 -235.1977 0.0079892715 0.014915919 -0.031053616 0.040105511 -235.1977 0 665900 -235.1977 -235.1977 -0.00074405792 0.0012923327 -0.034702118 0.031177611 -235.1977 0 665913 -235.1977 -235.1977 -0.00017773423 -0.007570214 0.0027073381 0.0043296732 -235.1977 0 Loop time of 0.564168 on 1 procs for 759 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197038996 -235.197699286 -235.197699286 Force two-norm initial, final = 0.586328 3.37704e-05 Force max component initial, final = 0.45103 1.6277e-05 Final line search alpha, max atom move = 1 1.6277e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32133 | 0.32133 | 0.32133 | 0.0 | 56.96 Neigh | 0.1529 | 0.1529 | 0.1529 | 0.0 | 27.10 Comm | 0.021473 | 0.021473 | 0.021473 | 0.0 | 3.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.06766 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8412 ave 8412 max 8412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8412 Ave neighs/atom = 72.5172 Neighbor list builds = 510 Dangerous builds = 493 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665913 -235.19832 -235.19832 91.667047 72.789066 74.340492 127.87158 -235.19832 0 666000 -235.19849 -235.19849 -2.4739482 0.62721126 0.49145703 -8.5405128 -235.19849 0 666100 -235.19855 -235.19855 -0.36359247 -0.31027615 -0.24106569 -0.53943556 -235.19855 0 666200 -235.19856 -235.19856 -0.077255261 -0.17232587 -0.10751478 0.048074874 -235.19856 0 666300 -235.19856 -235.19856 -0.0099028538 -0.086433703 -0.12693839 0.18366353 -235.19856 0 666400 -235.19856 -235.19856 -0.017775565 0.0045259628 -0.01679842 -0.041054237 -235.19856 0 666500 -235.19856 -235.19856 -0.0077687287 -0.0066705315 -0.0071691034 -0.0094665513 -235.19856 0 666600 -235.19856 -235.19856 -0.0075129695 0.019624896 -0.028625478 -0.013538327 -235.19856 0 666700 -235.19856 -235.19856 -0.0044183395 -0.0050548963 -0.0061599293 -0.0020401928 -235.19856 0 666800 -235.19856 -235.19856 -0.00022421809 -0.00028406207 0.00044499566 -0.00083358787 -235.19856 0 666856 -235.19856 -235.19856 -0.00022630238 -0.00067871175 0.00055393158 -0.00055412696 -235.19856 0 Loop time of 0.513604 on 1 procs for 943 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198322356 -235.198555967 -235.198555967 Force two-norm initial, final = 0.35592 2.2658e-06 Force max component initial, final = 0.274949 1.45952e-06 Final line search alpha, max atom move = 1 1.45952e-06 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34512 | 0.34512 | 0.34512 | 0.0 | 67.20 Neigh | 0.070497 | 0.070497 | 0.070497 | 0.0 | 13.73 Comm | 0.020642 | 0.020642 | 0.020642 | 0.0 | 4.02 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.16 Other | | 0.07635 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 330 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666856 -235.19876 -235.19876 36.555311 28.835762 29.181528 51.648643 -235.19876 0 666900 -235.19878 -235.19878 -6.1354584 -1.8905041 -2.0868874 -14.428984 -235.19878 0 667000 -235.1988 -235.1988 0.3117382 0.24228514 0.44336133 0.24956814 -235.1988 0 667100 -235.1988 -235.1988 0.0679126 0.05035225 0.09227999 0.06110556 -235.1988 0 667200 -235.1988 -235.1988 0.00019161116 -0.00068164509 0.0012749534 -1.8474869e-05 -235.1988 0 667212 -235.1988 -235.1988 -0.00027057773 -0.00027935837 -0.00025792468 -0.00027445015 -235.1988 0 Loop time of 0.155048 on 1 procs for 356 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.198756153 -235.198795375 -235.198795375 Force two-norm initial, final = 0.142482 1.67207e-06 Force max component initial, final = 0.111068 6.0077e-07 Final line search alpha, max atom move = 0.5 3.00385e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11069 | 0.11069 | 0.11069 | 0.0 | 71.39 Neigh | 0.019236 | 0.019236 | 0.019236 | 0.0 | 12.41 Comm | 0.0067415 | 0.0067415 | 0.0067415 | 0.0 | 4.35 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.04 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.20 Other | | 0.01802 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 89 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 : 667212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667212 -235.19869 -235.19869 -16.152883 -12.835411 -12.894296 -22.728944 -235.19869 0 667300 -235.19869 -235.19869 -0.1114768 -0.084920837 -0.20953539 -0.039974157 -235.19869 0 667400 -235.19869 -235.19869 -0.091887457 -0.06113313 -0.1489229 -0.065606346 -235.19869 0 667500 -235.19869 -235.19869 -0.039378534 -0.0086332538 -0.050835073 -0.058667277 -235.19869 0 667600 -235.19869 -235.19869 -0.0003574072 -0.00042185006 0.0044239568 -0.0050743284 -235.19869 0 667666 -235.19869 -235.19869 -0.0017458417 -0.0031819572 0.00053731757 -0.0025928856 -235.19869 0 Loop time of 0.156266 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198685125 -235.198692734 -235.198692734 Force two-norm initial, final = 0.0628918 9.26417e-06 Force max component initial, final = 0.0488795 6.8428e-06 Final line search alpha, max atom move = 1 6.8428e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12135 | 0.12135 | 0.12135 | 0.0 | 77.66 Neigh | 0.0045094 | 0.0045094 | 0.0045094 | 0.0 | 2.89 Comm | 0.0069439 | 0.0069439 | 0.0069439 | 0.0 | 4.44 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.05 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.23 Other | | 0.02301 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667666 -235.198 -235.198 -68.668578 -54.680858 -55.798131 -95.526746 -235.198 0 667700 -235.19806 -235.19806 -3.1189894 -7.8817968 -7.6921555 6.2169842 -235.19806 0 667800 -235.19812 -235.19812 -18.897317 -20.254878 -20.179945 -16.257129 -235.19812 0 667900 -235.19813 -235.19813 0.020148625 0.046502382 -0.027744428 0.041687921 -235.19813 0 668000 -235.19813 -235.19813 0.21896749 0.15928851 0.39294458 0.10466938 -235.19813 0 668100 -235.19813 -235.19813 0.0040053994 -0.057549213 -0.00076895146 0.070334362 -235.19813 0 668200 -235.19813 -235.19813 0.00054083461 0.0023648897 -0.00066050863 -8.1877274e-05 -235.19813 0 668300 -235.19813 -235.19813 8.6724646e-06 -8.8261604e-05 3.7901078e-05 7.637792e-05 -235.19813 0 668400 -235.19813 -235.19813 -8.3663853e-06 -9.0684498e-06 -4.9808959e-06 -1.104981e-05 -235.19813 0 668500 -235.19813 -235.19813 -4.799546e-07 -1.2382707e-06 6.3016204e-08 -2.6460935e-07 -235.19813 0 668538 -235.19813 -235.19813 -2.1254975e-06 -2.5477438e-06 -3.2580078e-06 -5.707408e-07 -235.19813 0 Loop time of 0.413906 on 1 procs for 872 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198003938 -235.198133441 -235.198133441 Force two-norm initial, final = 0.266442 8.99747e-09 Force max component initial, final = 0.20543 7.00585e-09 Final line search alpha, max atom move = 1 7.00585e-09 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27281 | 0.27281 | 0.27281 | 0.0 | 65.91 Neigh | 0.053157 | 0.053157 | 0.053157 | 0.0 | 12.84 Comm | 0.017361 | 0.017361 | 0.017361 | 0.0 | 4.19 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.17 Other | | 0.06973 | | | 16.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 266 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668538 -235.19635 -235.19635 -130.83954 -107.23061 -106.94829 -178.33971 -235.19635 0 668600 -235.19665 -235.19665 9.8501534 13.689816 13.538487 2.3221571 -235.19665 0 668700 -235.19673 -235.19673 -6.1316068 -5.2147851 -5.2289355 -7.9510997 -235.19673 0 668800 -235.1968 -235.1968 -0.36880009 0.098656418 0.067196288 -1.272253 -235.1968 0 668900 -235.19681 -235.19681 -0.59554261 -0.36932565 -0.77399915 -0.64330303 -235.19681 0 669000 -235.19681 -235.19681 -0.061200454 -0.034152617 -0.069434995 -0.08001375 -235.19681 0 669100 -235.19681 -235.19681 -0.0025578152 0.0079505995 -0.0077449352 -0.00787911 -235.19681 0 669200 -235.19681 -235.19681 -0.054767852 -0.050903524 -0.039221094 -0.074178937 -235.19681 0 669300 -235.19681 -235.19681 -0.00032511769 0.0016352989 0.0013788481 -0.0039895001 -235.19681 0 669400 -235.19681 -235.19681 -0.0001844085 0.00085439496 -0.00088453932 -0.00052308115 -235.19681 0 669417 -235.19681 -235.19681 0.00013330781 0.00012144843 0.00016876495 0.00010971005 -235.19681 0 Loop time of 0.45864 on 1 procs for 879 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19634907 -235.196809191 -235.196809191 Force two-norm initial, final = 0.505015 8.95955e-07 Force max component initial, final = 0.383487 3.62848e-07 Final line search alpha, max atom move = 1 3.62848e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25463 | 0.25463 | 0.25463 | 0.0 | 55.52 Neigh | 0.13411 | 0.13411 | 0.13411 | 0.0 | 29.24 Comm | 0.022496 | 0.022496 | 0.022496 | 0.0 | 4.90 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.17 Other | | 0.04647 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 508 Dangerous builds = 486 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669417 -235.19387 -235.19387 -187.88389 -155.82538 -153.76932 -254.05698 -235.19387 0 669500 -235.19482 -235.19482 8.3705198 4.2200443 3.8087569 17.082758 -235.19482 0 669600 -235.19484 -235.19484 -0.47729851 -0.38965347 -0.4050143 -0.63722776 -235.19484 0 669700 -235.19484 -235.19484 0.028424684 0.15774065 -0.079197063 0.0067304606 -235.19484 0 669800 -235.19484 -235.19484 -0.043577004 -0.045024835 -0.043535397 -0.04217078 -235.19484 0 669900 -235.19484 -235.19484 -0.00097794195 -0.0033152746 -0.0019746225 0.0023560713 -235.19484 0 670000 -235.19484 -235.19484 0.00023313492 2.4536661e-05 3.9515329e-05 0.00063535278 -235.19484 0 670100 -235.19484 -235.19484 1.8113096e-05 2.0489696e-05 1.2151691e-05 2.1697902e-05 -235.19484 0 670118 -235.19484 -235.19484 3.1661812e-06 1.6656749e-05 -1.3009186e-05 5.8509808e-06 -235.19484 0 Loop time of 0.39567 on 1 procs for 701 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193867073 -235.194836683 -235.194836683 Force two-norm initial, final = 0.723707 8.89873e-08 Force max component initial, final = 0.546211 3.58037e-08 Final line search alpha, max atom move = 1 3.58037e-08 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25948 | 0.25948 | 0.25948 | 0.0 | 65.58 Neigh | 0.029765 | 0.029765 | 0.029765 | 0.0 | 7.52 Comm | 0.041217 | 0.041217 | 0.041217 | 0.0 | 10.42 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.16 Other | | 0.06446 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 142 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670118 -235.19136 -235.19136 -213.31313 -169.29028 -178.65039 -291.99871 -235.19136 0 670200 -235.19224 -235.19224 -7.3350601 -18.123835 -17.863724 13.982379 -235.19224 0 670300 -235.19247 -235.19247 9.2037135 12.780683 12.676829 2.1536293 -235.19247 0 670400 -235.19256 -235.19256 -7.4748264 -6.9527481 -6.9694214 -8.5023097 -235.19256 0 670500 -235.1927 -235.1927 -2.7431073 -5.6419233 -5.4568655 2.869467 -235.1927 0 670600 -235.19277 -235.19277 0.9051955 0.61762681 -0.3819315 2.4798912 -235.19277 0 670700 -235.19277 -235.19277 0.058601082 -0.17483703 -0.061950441 0.41259072 -235.19277 0 670800 -235.19277 -235.19277 -0.065605559 -0.10978762 -0.069901425 -0.017127636 -235.19277 0 670900 -235.19277 -235.19277 -0.0040625211 0.0070635222 -0.016137457 -0.0031136288 -235.19277 0 671000 -235.19277 -235.19277 -4.0654526e-05 -3.4759637e-05 -4.8581271e-05 -3.862267e-05 -235.19277 0 671100 -235.19277 -235.19277 -3.7229538e-06 -4.1159549e-06 -3.3328398e-06 -3.7200667e-06 -235.19277 0 671200 -235.19277 -235.19277 -1.5526468e-06 -1.6493802e-06 -1.5264187e-06 -1.4821415e-06 -235.19277 0 671300 -235.19277 -235.19277 -1.2443526e-09 -7.1308708e-09 -5.3216773e-09 8.7194904e-09 -235.19277 0 671319 -235.19277 -235.19277 -1.28645e-08 -1.4233744e-08 -1.5853337e-08 -8.5064197e-09 -235.19277 0 Loop time of 1.16706 on 1 procs for 1201 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191361365 -235.192771687 -235.192771687 Force two-norm initial, final = 0.823825 5.13796e-11 Force max component initial, final = 0.627631 3.40674e-11 Final line search alpha, max atom move = 1 3.40674e-11 Iterations, force evaluations = 1201 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66199 | 0.66199 | 0.66199 | 0.0 | 56.72 Neigh | 0.34149 | 0.34149 | 0.34149 | 0.0 | 29.26 Comm | 0.055465 | 0.055465 | 0.055465 | 0.0 | 4.75 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.13 Other | | 0.1063 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 830 Dangerous builds = 793 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671319 -235.19329 -235.19329 -274.70185 -215.05275 -195.16385 -413.88895 -235.19329 0 671400 -235.19602 -235.19602 -41.87651 -52.065473 -50.650592 -22.913464 -235.19602 0 671500 -235.197 -235.197 -10.137034 0.65548705 -0.95474933 -30.11184 -235.197 0 671600 -235.19737 -235.19737 13.218293 7.3149444 8.2891406 24.050794 -235.19737 0 671700 -235.19788 -235.19788 -10.324882 -9.0214407 -36.810174 14.85697 -235.19788 0 671800 -235.19807 -235.19807 0.14147778 0.038022131 0.82685113 -0.44043993 -235.19807 0 671900 -235.19808 -235.19808 -0.37889159 -0.32045274 0.040374428 -0.85659646 -235.19808 0 672000 -235.19808 -235.19808 0.20146755 0.26243736 0.21197541 0.12998988 -235.19808 0 672100 -235.19808 -235.19808 0.030530587 0.025151508 0.033658597 0.032781655 -235.19808 0 672200 -235.19808 -235.19808 0.00098501382 -0.0092348459 -0.0021044304 0.014294318 -235.19808 0 672300 -235.19808 -235.19808 0.0039398866 0.0018178241 0.015738696 -0.0057368606 -235.19808 0 672307 -235.19808 -235.19808 -0.0017363134 -0.0049700844 -0.00077053032 0.00053167462 -235.19808 0 Loop time of 0.861091 on 1 procs for 988 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193287263 -235.198079861 -235.198079861 Force two-norm initial, final = 1.09342 1.41185e-05 Force max component initial, final = 0.88936 1.06763e-05 Final line search alpha, max atom move = 1 1.06763e-05 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42219 | 0.42219 | 0.42219 | 0.0 | 49.03 Neigh | 0.31831 | 0.31831 | 0.31831 | 0.0 | 36.97 Comm | 0.054014 | 0.054014 | 0.054014 | 0.0 | 6.27 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.03 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.12 Other | | 0.06533 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 696 Dangerous builds = 608 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672307 -235.21443 -235.21443 -278.5386 -192.39125 -192.8498 -450.37476 -235.21443 0 672400 -235.21809 -235.21809 -44.361206 -55.513057 -54.175837 -23.394723 -235.21809 0 672500 -235.21913 -235.21913 -9.8471837 0.36770318 -0.85113198 -29.058122 -235.21913 0 672600 -235.21949 -235.21949 14.025376 8.3137468 9.0081583 24.754222 -235.21949 0 672700 -235.22 -235.22 -7.4807345 -10.076092 -9.7505673 -2.6155441 -235.22 0 672800 -235.22023 -235.22023 2.0874746 -1.9724385 2.5257605 5.7091019 -235.22023 0 672900 -235.22024 -235.22024 0.10513788 0.30030738 -0.053014221 0.068120493 -235.22024 0 673000 -235.22024 -235.22024 -0.12003569 -0.15994145 -0.13891369 -0.061251946 -235.22024 0 673100 -235.22024 -235.22024 0.070436261 0.097518689 0.056611463 0.05717863 -235.22024 0 673200 -235.22024 -235.22024 0.0036411705 0.0044690908 0.004066454 0.0023879668 -235.22024 0 673289 -235.22024 -235.22024 -7.7717138e-05 -0.0004007708 -0.00051589812 0.00068351751 -235.22024 0 Loop time of 0.749001 on 1 procs for 982 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.214426065 -235.220238739 -235.220238739 Force two-norm initial, final = 1.13957 5.03083e-06 Force max component initial, final = 0.967324 1.4683e-06 Final line search alpha, max atom move = 1 1.4683e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4028 | 0.4028 | 0.4028 | 0.0 | 53.78 Neigh | 0.22662 | 0.22662 | 0.22662 | 0.0 | 30.26 Comm | 0.051442 | 0.051442 | 0.051442 | 0.0 | 6.87 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.14 Other | | 0.06689 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 760 Dangerous builds = 661 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673289 -235.24761 -235.24761 -220.80224 -125.93757 -165.60363 -370.86551 -235.24761 0 673300 -235.24841 -235.24841 25.357235 -1.2194719 0.20882484 77.082351 -235.24841 0 673400 -235.24999 -235.24999 -26.926106 -33.122351 -33.263006 -14.392962 -235.24999 0 673500 -235.25039 -235.25039 -6.2385874 0.50001229 0.61361282 -19.829387 -235.25039 0 673600 -235.25054 -235.25054 8.1583147 4.2887038 4.213121 15.973119 -235.25054 0 673700 -235.25085 -235.25085 -2.9909655 16.098577 16.652156 -41.723629 -235.25085 0 673800 -235.25094 -235.25094 -7.9711876 -5.3370791 -7.0247001 -11.551784 -235.25094 0 673900 -235.25095 -235.25095 -0.11893893 -0.2609117 -0.13349764 0.037592543 -235.25095 0 674000 -235.25095 -235.25095 -0.7880006 -0.72983222 -0.6833319 -0.95083767 -235.25095 0 674100 -235.25095 -235.25095 -0.0049690723 -0.0040938946 -0.0049053225 -0.0059079998 -235.25095 0 674200 -235.25095 -235.25095 -1.1598683e-05 -8.828586e-05 -5.128454e-05 0.00010477435 -235.25095 0 674214 -235.25095 -235.25095 -3.6061328e-05 -3.7948558e-05 -3.3940616e-05 -3.6294811e-05 -235.25095 0 Loop time of 0.628046 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.247607069 -235.250948313 -235.250948313 Force two-norm initial, final = 0.920046 1.50966e-07 Force max component initial, final = 0.796178 8.14186e-08 Final line search alpha, max atom move = 1 8.14186e-08 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30788 | 0.30788 | 0.30788 | 0.0 | 49.02 Neigh | 0.21712 | 0.21712 | 0.21712 | 0.0 | 34.57 Comm | 0.037101 | 0.037101 | 0.037101 | 0.0 | 5.91 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.16 Other | | 0.0647 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 838 Dangerous builds = 788 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674214 -235.27755 -235.27755 -188.94169 -104.68908 -152.93648 -309.19951 -235.27755 0 674300 -235.27888 -235.27888 17.527901 23.961944 25.137468 3.4842913 -235.27888 0 674400 -235.27924 -235.27924 -12.402603 -11.355196 -11.235647 -14.616965 -235.27924 0 674500 -235.27937 -235.27937 -3.1469572 -7.4239322 -8.2472814 6.2303421 -235.27937 0 674600 -235.27958 -235.27958 -2.6857976 -4.579102 -5.4473401 1.9690493 -235.27958 0 674700 -235.27968 -235.27968 -0.38835715 -1.8343681 -1.5594595 2.2287562 -235.27968 0 674800 -235.27968 -235.27968 -0.044627329 0.27950821 0.002924402 -0.4163146 -235.27968 0 674900 -235.27968 -235.27968 0.0083347737 0.059648343 0.0038673636 -0.038511386 -235.27968 0 675000 -235.27968 -235.27968 0.0044528997 0.021443677 -0.0066359352 -0.0014490429 -235.27968 0 675100 -235.27968 -235.27968 0.058124881 0.051030493 0.061857191 0.061486958 -235.27968 0 675200 -235.27968 -235.27968 0.036713515 0.043813045 0.030496446 0.035831055 -235.27968 0 675300 -235.27968 -235.27968 0.00091598235 0.0015108552 0.00036220196 0.00087488989 -235.27968 0 675400 -235.27968 -235.27968 0.00050256583 0.0013755725 -0.0016688167 0.0018009417 -235.27968 0 675500 -235.27968 -235.27968 0.00021301724 0.00028161767 0.00066613696 -0.00030870292 -235.27968 0 675587 -235.27968 -235.27968 -1.8149932e-05 -6.4263134e-06 -2.7166053e-05 -2.085743e-05 -235.27968 0 Loop time of 1.16308 on 1 procs for 1373 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.277550117 -235.279684893 -235.279684893 Force two-norm initial, final = 0.778723 1.01733e-07 Force max component initial, final = 0.663557 5.82906e-08 Final line search alpha, max atom move = 1 5.82906e-08 Iterations, force evaluations = 1373 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63402 | 0.63402 | 0.63402 | 0.0 | 54.51 Neigh | 0.32718 | 0.32718 | 0.32718 | 0.0 | 28.13 Comm | 0.041322 | 0.041322 | 0.041322 | 0.0 | 3.55 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.12 Other | | 0.1589 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 757 Dangerous builds = 692 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675587 -235.29979 -235.29979 -165.79546 -89.793325 -139.56494 -268.02811 -235.29979 0 675600 -235.30014 -235.30014 -14.528105 0.74393149 2.5193654 -46.847611 -235.30014 0 675700 -235.30091 -235.30091 15.746806 10.623162 8.9009281 27.716329 -235.30091 0 675800 -235.30117 -235.30117 -13.604807 -16.046828 -17.151485 -7.6161063 -235.30117 0 675900 -235.30128 -235.30128 -2.570549 -0.36728111 0.48713759 -7.8315033 -235.30128 0 676000 -235.30154 -235.30154 -2.6180007 -2.7591292 -1.9572933 -3.1375795 -235.30154 0 676100 -235.30155 -235.30155 -0.14799616 -0.25239511 -0.13540607 -0.0561873 -235.30155 0 676200 -235.30155 -235.30155 -0.070368762 -0.25250032 -0.16406063 0.20545466 -235.30155 0 676300 -235.30155 -235.30155 0.0053638672 -0.054241084 0.035091817 0.035240869 -235.30155 0 676400 -235.30155 -235.30155 0.031825648 0.034205561 0.030685993 0.03058539 -235.30155 0 676500 -235.30155 -235.30155 0.0041178477 -0.014094051 0.015075656 0.011371938 -235.30155 0 676600 -235.30155 -235.30155 0.008039017 -0.00026762455 0.0093116643 0.015073011 -235.30155 0 676672 -235.30155 -235.30155 0.00021419009 -1.0716534e-05 -0.00017448989 0.00082777671 -235.30155 0 Loop time of 0.710321 on 1 procs for 1085 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.299786194 -235.301549449 -235.301549449 Force two-norm initial, final = 0.680267 4.16144e-06 Force max component initial, final = 0.575024 1.77612e-06 Final line search alpha, max atom move = 0.5 8.88058e-07 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42873 | 0.42873 | 0.42873 | 0.0 | 60.36 Neigh | 0.17195 | 0.17195 | 0.17195 | 0.0 | 24.21 Comm | 0.035379 | 0.035379 | 0.035379 | 0.0 | 4.98 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.17 Other | | 0.07287 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 646 Dangerous builds = 570 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676672 -235.31714 -235.31714 -189.33066 -96.600019 -156.51246 -314.87949 -235.31714 0 676700 -235.31841 -235.31841 -22.827061 -46.783096 -61.7798 40.081713 -235.31841 0 676800 -235.32003 -235.32003 27.705837 32.814259 36.825892 13.47736 -235.32003 0 676900 -235.32066 -235.32066 -18.658268 -17.389508 -16.854686 -21.730611 -235.32066 0 677000 -235.32096 -235.32096 -4.0358149 -9.5954029 -13.853132 11.34109 -235.32096 0 677100 -235.32137 -235.32137 -6.5330219 -5.9344937 -5.554092 -8.1104799 -235.32137 0 677200 -235.32141 -235.32141 -2.379788 -4.1780134 -5.676937 2.7155864 -235.32141 0 677300 -235.32166 -235.32166 1.903632 1.2542886 0.79552076 3.6610866 -235.32166 0 677400 -235.32172 -235.32172 -0.36469113 -0.29312534 -0.36500007 -0.43594797 -235.32172 0 677500 -235.32172 -235.32172 -0.19462347 -0.0033803329 -0.37195205 -0.20853802 -235.32172 0 677600 -235.32172 -235.32172 -0.034102567 -0.18742713 -0.028749111 0.11386854 -235.32172 0 677700 -235.32172 -235.32172 0.036078246 -0.22599309 0.28880106 0.045426769 -235.32172 0 677800 -235.32172 -235.32172 0.00016844563 4.8897447e-05 3.5754588e-05 0.00042068487 -235.32172 0 677851 -235.32172 -235.32172 -0.00036620404 0.00028445878 -0.001117455 -0.00026561587 -235.32172 0 Loop time of 0.983 on 1 procs for 1179 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.317136748 -235.321723206 -235.321723206 Force two-norm initial, final = 0.789064 2.54794e-06 Force max component initial, final = 0.675331 2.39599e-06 Final line search alpha, max atom move = 1 2.39599e-06 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45225 | 0.45225 | 0.45225 | 0.0 | 46.01 Neigh | 0.36871 | 0.36871 | 0.36871 | 0.0 | 37.51 Comm | 0.060468 | 0.060468 | 0.060468 | 0.0 | 6.15 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.13 Other | | 0.1 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 1088 Dangerous builds = 960 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677851 -235.34336 -235.34336 -198.47866 -97.106393 -141.69178 -356.6378 -235.34336 0 677900 -235.35121 -235.35121 5.7365733 4.5024938 3.3040362 9.4031899 -235.35121 0 678000 -235.35127 -235.35127 -5.7009896 -6.8696646 -8.5059429 -1.7273613 -235.35127 0 678100 -235.35132 -235.35132 -2.9807953 -0.53963136 2.4768025 -10.879557 -235.35132 0 678200 -235.3516 -235.3516 -21.460572 -19.636061 -18.313799 -26.431856 -235.3516 0 678300 -235.35174 -235.35174 -3.894498 -7.5942385 5.0277405 -9.1169959 -235.35174 0 678400 -235.35177 -235.35177 -0.0015859717 0.66001934 -0.073836009 -0.59094125 -235.35177 0 678500 -235.35177 -235.35177 0.019091022 -0.092907138 -0.043776627 0.19395683 -235.35177 0 678600 -235.35177 -235.35177 0.018999144 0.021417064 0.015303741 0.020276626 -235.35177 0 678700 -235.35177 -235.35177 4.31416e-06 1.874688e-05 1.7419893e-05 -2.3224293e-05 -235.35177 0 678782 -235.35177 -235.35177 9.8504481e-06 -1.8657448e-05 1.3833431e-06 4.6825449e-05 -235.35177 0 Loop time of 0.82648 on 1 procs for 931 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.34335666 -235.351774211 -235.351774211 Force two-norm initial, final = 0.860067 1.11292e-07 Force max component initial, final = 0.764499 1.00407e-07 Final line search alpha, max atom move = 1 1.00407e-07 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38047 | 0.38047 | 0.38047 | 0.0 | 46.03 Neigh | 0.28642 | 0.28642 | 0.28642 | 0.0 | 34.65 Comm | 0.065248 | 0.065248 | 0.065248 | 0.0 | 7.89 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.12 Other | | 0.09322 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 722 Dangerous builds = 620 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678782 -235.38379 -235.38379 -122.85701 -68.230213 -34.28345 -266.05736 -235.38379 0 678800 -235.38513 -235.38513 -27.699966 -10.223902 5.6579234 -78.533918 -235.38513 0 678900 -235.38738 -235.38738 15.23339 10.751519 6.0299725 28.918678 -235.38738 0 679000 -235.38774 -235.38774 -11.002605 -13.705781 -17.061205 -2.2408301 -235.38774 0 679100 -235.38786 -235.38786 -2.7710588 -0.89904878 1.2726352 -8.6867629 -235.38786 0 679200 -235.3881 -235.3881 -1.7312059 1.4283042 4.377079 -10.999001 -235.3881 0 679300 -235.38813 -235.38813 -1.7368966 -1.3580355 -2.3416255 -1.5110288 -235.38813 0 679400 -235.38813 -235.38813 0.017962208 0.15554453 0.12977058 -0.23142849 -235.38813 0 679500 -235.38813 -235.38813 -0.33105818 -0.2240753 -0.36574268 -0.40335657 -235.38813 0 679600 -235.38813 -235.38813 9.0925568e-05 -0.00046387369 -4.1091283e-05 0.00077774168 -235.38813 0 679696 -235.38813 -235.38813 0.00027441813 -0.00017486642 0.00060916704 0.00038895375 -235.38813 0 Loop time of 0.809689 on 1 procs for 914 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.383791295 -235.388134391 -235.388134391 Force two-norm initial, final = 0.607119 1.60993e-06 Force max component initial, final = 0.569964 1.3044e-06 Final line search alpha, max atom move = 1 1.3044e-06 Iterations, force evaluations = 914 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51344 | 0.51344 | 0.51344 | 0.0 | 63.41 Neigh | 0.18517 | 0.18517 | 0.18517 | 0.0 | 22.87 Comm | 0.045949 | 0.045949 | 0.045949 | 0.0 | 5.67 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.12 Other | | 0.06393 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 708 Dangerous builds = 615 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679696 -235.41264 -235.41264 -6.062702 -5.0916447 54.403357 -67.499818 -235.41264 0 679700 -235.41289 -235.41289 109.93139 152.03133 106.15563 71.607224 -235.41289 0 679800 -235.41307 -235.41307 1.5389802 1.0393268 1.8810031 1.6966107 -235.41307 0 679900 -235.41307 -235.41307 -0.025931995 -0.034184042 -0.026156185 -0.01745576 -235.41307 0 680000 -235.41307 -235.41307 0.0026276636 0.0030149549 0.002391993 0.002476043 -235.41307 0 680100 -235.41307 -235.41307 -5.0717594e-06 1.2859405e-06 -2.5555948e-05 9.0547291e-06 -235.41307 0 680112 -235.41307 -235.41307 2.5748052e-06 1.2420711e-06 -3.7149653e-06 1.019731e-05 -235.41307 0 Loop time of 0.219652 on 1 procs for 416 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.412639467 -235.413074973 -235.413074973 Force two-norm initial, final = 0.192186 5.18053e-08 Force max component initial, final = 0.144562 2.18455e-08 Final line search alpha, max atom move = 1 2.18455e-08 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16796 | 0.16796 | 0.16796 | 0.0 | 76.47 Neigh | 0.011682 | 0.011682 | 0.011682 | 0.0 | 5.32 Comm | 0.0093136 | 0.0093136 | 0.0093136 | 0.0 | 4.24 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.04 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.21 Other | | 0.03014 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 680112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680112 -235.42077 -235.42077 77.509718 33.469152 100.38951 98.670491 -235.42077 0 680200 -235.42103 -235.42103 -0.42503174 -0.20831492 -0.5193157 -0.5474646 -235.42103 0 680300 -235.42104 -235.42104 -0.052655195 -0.11212612 -0.11968908 0.073849611 -235.42104 0 680400 -235.42104 -235.42104 -0.0079590836 -0.0084569742 -0.0089607072 -0.0064595693 -235.42104 0 680425 -235.42104 -235.42104 0.0015265325 -0.0059386083 0.0069051338 0.003613072 -235.42104 0 Loop time of 0.195562 on 1 procs for 313 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.420767957 -235.421037634 -235.421037634 Force two-norm initial, final = 0.311356 2.87642e-05 Force max component initial, final = 0.215004 1.47863e-05 Final line search alpha, max atom move = 1 1.47863e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15268 | 0.15268 | 0.15268 | 0.0 | 78.07 Neigh | 0.013835 | 0.013835 | 0.013835 | 0.0 | 7.07 Comm | 0.0071008 | 0.0071008 | 0.0071008 | 0.0 | 3.63 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.17 Other | | 0.02156 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 680425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680425 -235.41546 -235.41546 143.08455 68.350796 121.23079 239.67207 -235.41546 0 680500 -235.41746 -235.41746 -2.4805209 -5.8829629 -6.2382518 4.6796522 -235.41746 0 680600 -235.41761 -235.41761 -1.5463808 -4.228625 0.88674226 -1.2972598 -235.41761 0 680700 -235.41767 -235.41767 -0.17938603 1.0575725 -1.536619 -0.059111582 -235.41767 0 680800 -235.41767 -235.41767 -0.034285845 -0.18972649 0.030493753 0.056375198 -235.41767 0 680872 -235.41767 -235.41767 0.0327745 0.032711534 0.037968441 0.027643524 -235.41767 0 Loop time of 0.511224 on 1 procs for 447 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415457412 -235.417668351 -235.417668351 Force two-norm initial, final = 0.601865 0.000139584 Force max component initial, final = 0.513383 8.13415e-05 Final line search alpha, max atom move = 1 8.13415e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26288 | 0.26288 | 0.26288 | 0.0 | 51.42 Neigh | 0.15064 | 0.15064 | 0.15064 | 0.0 | 29.47 Comm | 0.031009 | 0.031009 | 0.031009 | 0.0 | 6.07 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.08 Other | | 0.06619 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 342 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680872 -235.4082 -235.4082 164.99853 82.758203 125.31783 286.91957 -235.4082 0 680900 -235.41084 -235.41084 13.849384 7.5020363 7.4385617 26.607555 -235.41084 0 681000 -235.41094 -235.41094 -9.2382905 -12.088595 -12.073394 -3.5528822 -235.41094 0 681100 -235.41099 -235.41099 -2.5955508 0.21883851 0.24026224 -8.2457531 -235.41099 0 681200 -235.41111 -235.41111 -4.9466558 3.3943982 3.4478361 -21.682202 -235.41111 0 681300 -235.41122 -235.41122 0.21896271 0.29078625 0.20308735 0.16301452 -235.41122 0 681400 -235.41122 -235.41122 -0.1755692 -0.16650036 -0.20996187 -0.15024537 -235.41122 0 681500 -235.41122 -235.41122 0.0042860386 -0.025437398 0.040397915 -0.0021024011 -235.41122 0 681600 -235.41122 -235.41122 0.016918775 0.017013561 0.016463963 0.017278801 -235.41122 0 681700 -235.41122 -235.41122 -0.0095713036 -0.0089925383 -0.012054787 -0.0076665858 -235.41122 0 681800 -235.41122 -235.41122 -0.006522906 -0.0078273703 -0.0078503092 -0.0038910386 -235.41122 0 681900 -235.41122 -235.41122 -0.0024477346 -0.0022297612 -0.0030653147 -0.0020481281 -235.41122 0 681955 -235.41122 -235.41122 -0.00050702871 -0.002564735 0.0015169599 -0.00047331104 -235.41122 0 Loop time of 0.798684 on 1 procs for 1083 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.408204222 -235.411222792 -235.411222792 Force two-norm initial, final = 0.704211 7.89974e-06 Force max component initial, final = 0.614751 5.49805e-06 Final line search alpha, max atom move = 1 5.49805e-06 Iterations, force evaluations = 1083 2165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37331 | 0.37331 | 0.37331 | 0.0 | 46.74 Neigh | 0.26566 | 0.26566 | 0.26566 | 0.0 | 33.26 Comm | 0.044555 | 0.044555 | 0.044555 | 0.0 | 5.58 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.12 Other | | 0.114 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 712 Dangerous builds = 686 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681955 -235.39905 -235.39905 131.71506 51.588602 115.00436 228.55222 -235.39905 0 682000 -235.40053 -235.40053 -3.3287024 -8.5953289 -7.042487 5.6517087 -235.40053 0 682100 -235.40064 -235.40064 0.97254053 -1.4961857 -0.77407102 5.1878783 -235.40064 0 682200 -235.40066 -235.40066 -0.046612532 0.21317366 -0.15058318 -0.20242808 -235.40066 0 682300 -235.40066 -235.40066 0.14436403 0.15201244 0.19972842 0.081351228 -235.40066 0 682400 -235.40066 -235.40066 0.00092054038 0.04501393 0.01164931 -0.053901618 -235.40066 0 682482 -235.40066 -235.40066 8.0067915e-05 0.00049146571 0.0014652425 -0.0017165045 -235.40066 0 Loop time of 0.209728 on 1 procs for 527 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.399047012 -235.400658619 -235.400658619 Force two-norm initial, final = 0.566622 7.36317e-06 Force max component initial, final = 0.489839 3.67852e-06 Final line search alpha, max atom move = 1 3.67852e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14797 | 0.14797 | 0.14797 | 0.0 | 70.55 Neigh | 0.023036 | 0.023036 | 0.023036 | 0.0 | 10.98 Comm | 0.0099516 | 0.0099516 | 0.0099516 | 0.0 | 4.74 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.04 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.23 Other | | 0.0282 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 106 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682482 -235.38116 -235.38116 83.839106 -0.68935738 92.800485 159.40619 -235.38116 0 682500 -235.38176 -235.38176 5.1185952 8.1431247 8.0252968 -0.81263609 -235.38176 0 682600 -235.3819 -235.3819 -0.48460235 -0.080460924 -0.0096368666 -1.3637093 -235.3819 0 682700 -235.38192 -235.38192 -0.34152976 -0.50411191 -0.29082406 -0.22965332 -235.38192 0 682800 -235.38192 -235.38192 -0.20325242 -0.2999803 -0.10004799 -0.20972896 -235.38192 0 682900 -235.38192 -235.38192 0.000818416 -0.011587278 0.015440278 -0.0013977526 -235.38192 0 683000 -235.38192 -235.38192 0.00013403849 0.0018123222 -0.00072677445 -0.00068343231 -235.38192 0 683100 -235.38192 -235.38192 5.6880754e-05 -0.0015590939 0.0015512857 0.00017845052 -235.38192 0 683162 -235.38192 -235.38192 0.00016183912 2.8017043e-05 0.00038095382 7.6546483e-05 -235.38192 0 Loop time of 0.293806 on 1 procs for 680 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381164981 -235.381920186 -235.381920186 Force two-norm initial, final = 0.400152 8.97379e-07 Force max component initial, final = 0.341724 8.16526e-07 Final line search alpha, max atom move = 1 8.16526e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19368 | 0.19368 | 0.19368 | 0.0 | 65.92 Neigh | 0.046427 | 0.046427 | 0.046427 | 0.0 | 15.80 Comm | 0.014706 | 0.014706 | 0.014706 | 0.0 | 5.01 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.22 Other | | 0.03822 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 179 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683162 -235.35376 -235.35376 48.011048 -37.963782 58.899756 123.09717 -235.35376 0 683200 -235.35425 -235.35425 1.6850426 -1.9577709 2.1948588 4.8180399 -235.35425 0 683300 -235.35428 -235.35428 0.085157656 -0.035967793 0.14160702 0.14983374 -235.35428 0 683400 -235.35428 -235.35428 -0.084869 -0.059686742 -0.10177441 -0.093145852 -235.35428 0 683500 -235.35428 -235.35428 -0.0056139676 0.0075234676 -0.00093712146 -0.023428249 -235.35428 0 683600 -235.35428 -235.35428 0.011920305 0.0098138383 0.010592505 0.015354571 -235.35428 0 683700 -235.35428 -235.35428 1.3910748e-05 4.4673787e-05 3.3150062e-05 -3.6091607e-05 -235.35428 0 683713 -235.35428 -235.35428 -9.5157827e-06 -0.0001362248 -7.1373202e-05 0.00017905066 -235.35428 0 Loop time of 0.236555 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 = -235.353759315 -235.35428211 -235.35428211 Force two-norm initial, final = 0.308047 5.17884e-07 Force max component initial, final = 0.263927 3.83823e-07 Final line search alpha, max atom move = 1 3.83823e-07 Iterations, force evaluations = 551 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16761 | 0.16761 | 0.16761 | 0.0 | 70.85 Neigh | 0.023601 | 0.023601 | 0.023601 | 0.0 | 9.98 Comm | 0.011225 | 0.011225 | 0.011225 | 0.0 | 4.75 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.24 Other | | 0.03346 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 92 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683713 -235.3211 -235.3211 42.79515 -35.50477 29.15662 134.7336 -235.3211 0 683800 -235.32185 -235.32185 -3.2892993 -3.6633903 -3.386214 -2.8182935 -235.32185 0 683900 -235.32187 -235.32187 0.0082238079 0.043834607 -0.016637519 -0.0025256634 -235.32187 0 684000 -235.32187 -235.32187 -0.049368071 -0.03676935 -0.059498261 -0.051836602 -235.32187 0 684046 -235.32187 -235.32187 -0.0010039065 -0.0040661817 0.0052314009 -0.0041769385 -235.32187 0 Loop time of 0.266049 on 1 procs for 333 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321097073 -235.321865463 -235.321865463 Force two-norm initial, final = 0.31205 2.86559e-05 Force max component initial, final = 0.288899 1.12177e-05 Final line search alpha, max atom move = 1 1.12177e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16348 | 0.16348 | 0.16348 | 0.0 | 61.45 Neigh | 0.047346 | 0.047346 | 0.047346 | 0.0 | 17.80 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 7.86 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.12 Other | | 0.03393 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 131 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 : 684046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684046 -235.29238 -235.29238 87.787217 38.583631 24.570291 200.20773 -235.29238 0 684100 -235.29413 -235.29413 -2.2455136 3.4962867 0.70580548 -10.938633 -235.29413 0 684200 -235.29419 -235.29419 9.0275006 6.9768094 7.9460099 12.159682 -235.29419 0 684300 -235.29431 -235.29431 -4.4060399 1.5319696 -3.190432 -11.559657 -235.29431 0 684400 -235.29432 -235.29432 0.045567853 0.25080038 -0.028665476 -0.085431346 -235.29432 0 684500 -235.29432 -235.29432 0.054792063 -0.0060427307 0.099194922 0.071223999 -235.29432 0 684600 -235.29432 -235.29432 0.054587914 0.035905431 0.076289814 0.051568495 -235.29432 0 684700 -235.29432 -235.29432 0.046404449 0.0077864301 0.086130095 0.045296821 -235.29432 0 684800 -235.29432 -235.29432 -0.026331331 0.0032473492 -0.012090073 -0.070151269 -235.29432 0 684900 -235.29432 -235.29432 0.00081531873 -0.018867945 0.00079968813 0.020514213 -235.29432 0 685000 -235.29432 -235.29432 -0.0016696545 -0.011399753 0.0060010718 0.00038971777 -235.29432 0 685100 -235.29432 -235.29432 6.1676139e-05 0.00096020056 -0.00034080705 -0.0004343651 -235.29432 0 685131 -235.29432 -235.29432 -7.3223811e-05 -0.00010488892 9.6683098e-05 -0.00021146561 -235.29432 0 Loop time of 0.771846 on 1 procs for 1085 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.292383985 -235.294318023 -235.294318023 Force two-norm initial, final = 0.451319 8.7805e-07 Force max component initial, final = 0.429319 4.53364e-07 Final line search alpha, max atom move = 1 4.53364e-07 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44466 | 0.44466 | 0.44466 | 0.0 | 57.61 Neigh | 0.17498 | 0.17498 | 0.17498 | 0.0 | 22.67 Comm | 0.040176 | 0.040176 | 0.040176 | 0.0 | 5.21 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.03 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.13 Other | | 0.1108 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 388 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685131 -235.27938 -235.27938 117.00098 108.18522 16.790678 226.02706 -235.27938 0 685200 -235.28179 -235.28179 -8.0583516 -11.189473 -10.263489 -2.7220932 -235.28179 0 685300 -235.28184 -235.28184 -1.5561313 0.55478214 -0.091824049 -5.1313519 -235.28184 0 685400 -235.28198 -235.28198 3.1019919 1.7955176 8.1198083 -0.6093503 -235.28198 0 685500 -235.28199 -235.28199 0.18199566 0.18330097 0.17059615 0.19208986 -235.28199 0 685600 -235.28199 -235.28199 -0.028692789 0.042071769 -0.077805163 -0.050344972 -235.28199 0 685700 -235.28199 -235.28199 -0.0095865131 -0.0091869712 -0.011353524 -0.0082190447 -235.28199 0 685777 -235.28199 -235.28199 0.00014647988 1.6548482e-05 -0.0003348006 0.00075769176 -235.28199 0 Loop time of 0.361012 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.279381093 -235.281992408 -235.281992408 Force two-norm initial, final = 0.550118 2.01369e-06 Force max component initial, final = 0.484771 1.62486e-06 Final line search alpha, max atom move = 1 1.62486e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19821 | 0.19821 | 0.19821 | 0.0 | 54.90 Neigh | 0.10288 | 0.10288 | 0.10288 | 0.0 | 28.50 Comm | 0.020093 | 0.020093 | 0.020093 | 0.0 | 5.57 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.18 Other | | 0.03908 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 436 Dangerous builds = 383 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685777 -235.28021 -235.28021 31.67332 22.979811 4.9896369 67.050511 -235.28021 0 685800 -235.28036 -235.28036 -1.614083 2.2436127 1.1206395 -8.2065012 -235.28036 0 685900 -235.28041 -235.28041 -0.1039758 -0.47827907 0.12545484 0.040896834 -235.28041 0 686000 -235.28041 -235.28041 0.11841539 0.04770628 -0.08130805 0.38884795 -235.28041 0 686100 -235.28041 -235.28041 0.0079795836 0.0090237263 0.016878468 -0.0019634435 -235.28041 0 686200 -235.28041 -235.28041 0.00041576117 -0.037354177 0.016349474 0.022251986 -235.28041 0 686207 -235.28041 -235.28041 -0.0062473586 0.0027138322 -0.018755338 -0.0027005698 -235.28041 0 Loop time of 0.182311 on 1 procs for 430 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 = -235.280208697 -235.280407693 -235.280407693 Force two-norm initial, final = 0.15596 4.25966e-05 Force max component initial, final = 0.143841 4.02427e-05 Final line search alpha, max atom move = 1 4.02427e-05 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12906 | 0.12906 | 0.12906 | 0.0 | 70.79 Neigh | 0.019617 | 0.019617 | 0.019617 | 0.0 | 10.76 Comm | 0.0084834 | 0.0084834 | 0.0084834 | 0.0 | 4.65 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.05 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.21 Other | | 0.02467 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 90 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 : 686207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686207 -235.28024 -235.28024 1.5001703 -0.70510583 0.471681 4.7339358 -235.28024 0 686300 -235.28024 -235.28024 0.0044855957 0.0016934206 0.011210694 0.00055267244 -235.28024 0 686400 -235.28024 -235.28024 0.00062019094 -0.0013590342 0.0019832414 0.0012363656 -235.28024 0 686495 -235.28024 -235.28024 -6.6261462e-05 -4.3047316e-05 -0.00010930939 -4.642768e-05 -235.28024 0 Loop time of 0.113359 on 1 procs for 288 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.280241409 -235.280242419 -235.280242419 Force two-norm initial, final = 0.010577 5.51503e-07 Force max component initial, final = 0.010156 2.3451e-07 Final line search alpha, max atom move = 1 2.3451e-07 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088916 | 0.088916 | 0.088916 | 0.0 | 78.44 Neigh | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 1.52 Comm | 0.0048735 | 0.0048735 | 0.0048735 | 0.0 | 4.30 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.03 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.25 Other | | 0.01753 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686495 -235.28104 -235.28104 -8.7325778 1.4964423 -2.2866093 -25.407566 -235.28104 0 686500 -235.28104 -235.28104 -7.0685713 -4.0977464 -4.7654538 -12.342514 -235.28104 0 686600 -235.28107 -235.28107 0.39586264 0.72087242 -0.026428553 0.49314405 -235.28107 0 686700 -235.28107 -235.28107 0.10869814 -0.12248476 0.17263604 0.27594314 -235.28107 0 686800 -235.28107 -235.28107 0.21264625 0.22740667 0.064913492 0.34561859 -235.28107 0 686900 -235.28107 -235.28107 0.017655965 0.018130042 0.024421133 0.010416719 -235.28107 0 687000 -235.28107 -235.28107 0.0024752941 0.0041135402 0.0045199013 -0.0012075592 -235.28107 0 687044 -235.28107 -235.28107 -0.0014751646 -0.0013312338 0.00020252728 -0.0032967872 -235.28107 0 Loop time of 0.262332 on 1 procs for 549 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.281039598 -235.281070268 -235.281070268 Force two-norm initial, final = 0.0562374 1.20922e-05 Force max component initial, final = 0.0545087 7.0732e-06 Final line search alpha, max atom move = 1 7.0732e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20039 | 0.20039 | 0.20039 | 0.0 | 76.39 Neigh | 0.0092025 | 0.0092025 | 0.0092025 | 0.0 | 3.51 Comm | 0.0086226 | 0.0086226 | 0.0086226 | 0.0 | 3.29 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.04 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.18 Other | | 0.04356 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687044 -235.28663 -235.28663 -83.568954 -80.429568 -7.4383403 -162.83895 -235.28663 0 687100 -235.28755 -235.28755 -25.008317 -34.368287 -30.562259 -10.094407 -235.28755 0 687200 -235.28797 -235.28797 -5.6102933 3.2617001 -0.37470158 -19.717879 -235.28797 0 687300 -235.28806 -235.28806 3.9114579 0.52797789 1.9949974 9.2113984 -235.28806 0 687400 -235.28816 -235.28816 0.63287473 0.27318437 1.1610256 0.46441426 -235.28816 0 687500 -235.28818 -235.28818 -0.022509323 -0.032513535 0.024939571 -0.059954005 -235.28818 0 687600 -235.28818 -235.28818 -0.099312798 -0.17347896 -0.24240822 0.11794878 -235.28818 0 687700 -235.28818 -235.28818 -0.022935208 -0.029279904 -0.016797385 -0.022728336 -235.28818 0 687800 -235.28818 -235.28818 -0.012072535 -0.027194978 0.013846492 -0.022869117 -235.28818 0 687900 -235.28818 -235.28818 0.0083946033 -0.0030790118 -0.001400814 0.029663636 -235.28818 0 688000 -235.28818 -235.28818 -0.004047453 -0.0018851295 0.0043042749 -0.014561504 -235.28818 0 688038 -235.28818 -235.28818 0.028236261 0.029444442 0.025010594 0.030253748 -235.28818 0 Loop time of 0.626816 on 1 procs for 994 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.28662535 -235.288180987 -235.288180987 Force two-norm initial, final = 0.398226 0.000110387 Force max component initial, final = 0.349346 6.49111e-05 Final line search alpha, max atom move = 1 6.49111e-05 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31116 | 0.31116 | 0.31116 | 0.0 | 49.64 Neigh | 0.2296 | 0.2296 | 0.2296 | 0.0 | 36.63 Comm | 0.028311 | 0.028311 | 0.028311 | 0.0 | 4.52 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.04 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.15 Other | | 0.05655 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 588 Dangerous builds = 520 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688038 -235.30883 -235.30883 -106.00537 -80.226698 -14.95977 -222.82963 -235.30883 0 688100 -235.31066 -235.31066 -33.136362 -48.47114 -40.946587 -9.991359 -235.31066 0 688200 -235.31118 -235.31118 -5.120835 1.5470895 -1.6268499 -15.282745 -235.31118 0 688300 -235.31126 -235.31126 3.8277508 2.1738623 2.9620995 6.3472905 -235.31126 0 688400 -235.31138 -235.31138 -1.1160885 -0.45660175 -0.79249147 -2.0991722 -235.31138 0 688500 -235.31141 -235.31141 0.19279239 2.5756057 -2.9102731 0.91304458 -235.31141 0 688600 -235.31142 -235.31142 0.083066747 0.030478988 0.044136116 0.17458514 -235.31142 0 688700 -235.31142 -235.31142 0.012376129 -0.0097879635 0.050800195 -0.0038838449 -235.31142 0 688800 -235.31142 -235.31142 -0.01184883 -0.021308852 -0.00083976688 -0.01339787 -235.31142 0 688885 -235.31142 -235.31142 3.134066e-05 0.00017502445 -0.00014900985 6.8007386e-05 -235.31142 0 Loop time of 0.479213 on 1 procs for 847 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308825518 -235.311415603 -235.311415603 Force two-norm initial, final = 0.52091 5.16693e-07 Force max component initial, final = 0.477955 3.75481e-07 Final line search alpha, max atom move = 1 3.75481e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24873 | 0.24873 | 0.24873 | 0.0 | 51.90 Neigh | 0.15148 | 0.15148 | 0.15148 | 0.0 | 31.61 Comm | 0.027396 | 0.027396 | 0.027396 | 0.0 | 5.72 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.17 Other | | 0.05064 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 610 Dangerous builds = 529 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688885 -235.34238 -235.34238 -56.710144 7.5746832 -20.582267 -157.12285 -235.34238 0 688900 -235.34328 -235.34328 -2.1236145 -5.9984927 -4.3107684 3.9384175 -235.34328 0 689000 -235.34346 -235.34346 -0.73024748 0.67202379 -1.0310191 -1.8317471 -235.34346 0 689100 -235.34347 -235.34347 0.6375633 1.0489881 1.476444 -0.61274227 -235.34347 0 689200 -235.34347 -235.34347 0.085660237 0.23288238 0.16255431 -0.13845598 -235.34347 0 689300 -235.34347 -235.34347 -0.023602713 -0.055442322 -0.010049338 -0.0053164802 -235.34347 0 689400 -235.34347 -235.34347 -0.0032825393 -0.0071473259 -0.0010386309 -0.001661661 -235.34347 0 689500 -235.34347 -235.34347 -0.0003613648 0.0012348276 -0.00046848574 -0.0018504363 -235.34347 0 689600 -235.34347 -235.34347 -3.4012618e-07 -1.3817742e-05 1.4889844e-05 -2.0924807e-06 -235.34347 0 689700 -235.34347 -235.34347 -5.2271111e-09 3.1116981e-09 -1.507248e-08 -3.7205511e-09 -235.34347 0 689706 -235.34347 -235.34347 -1.5096158e-07 -2.7251758e-07 -1.6042727e-07 -1.9939892e-08 -235.34347 0 Loop time of 0.651715 on 1 procs for 821 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.342375042 -235.343473481 -235.343473481 Force two-norm initial, final = 0.348981 6.79943e-10 Force max component initial, final = 0.336944 5.84256e-10 Final line search alpha, max atom move = 1 5.84256e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46155 | 0.46155 | 0.46155 | 0.0 | 70.82 Neigh | 0.05831 | 0.05831 | 0.05831 | 0.0 | 8.95 Comm | 0.031505 | 0.031505 | 0.031505 | 0.0 | 4.83 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.12 Other | | 0.09941 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 124 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689706 -235.37298 -235.37298 -41.002067 39.14226 -43.861149 -118.28731 -235.37298 0 689800 -235.37352 -235.37352 -0.25595845 -0.45950624 0.77591159 -1.0842807 -235.37352 0 689900 -235.37352 -235.37352 -0.054607993 -0.10185285 -0.28696895 0.22499782 -235.37352 0 690000 -235.37352 -235.37352 0.0007489401 0.0069283814 0.0013429062 -0.0060244673 -235.37352 0 690075 -235.37352 -235.37352 -9.4774642e-06 -2.083469e-05 -9.5255663e-06 1.9278643e-06 -235.37352 0 Loop time of 0.27632 on 1 procs for 369 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.372979863 -235.373517684 -235.373517684 Force two-norm initial, final = 0.288105 2.66668e-07 Force max component initial, final = 0.253639 5.57844e-08 Final line search alpha, max atom move = 0.5 2.78922e-08 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19786 | 0.19786 | 0.19786 | 0.0 | 71.61 Neigh | 0.01143 | 0.01143 | 0.01143 | 0.0 | 4.14 Comm | 0.0065923 | 0.0065923 | 0.0065923 | 0.0 | 2.39 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.12 Other | | 0.06005 | | | 21.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 690075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690075 -235.39478 -235.39478 -68.780925 12.233715 -82.566172 -136.01032 -235.39478 0 690100 -235.39533 -235.39533 -0.99267746 5.8263297 4.6306766 -13.435039 -235.39533 0 690200 -235.39537 -235.39537 0.87812074 1.0080181 0.94112999 0.68521408 -235.39537 0 690300 -235.39537 -235.39537 0.0074697417 0.0090302544 -0.12084275 0.13422172 -235.39537 0 690400 -235.39537 -235.39537 0.014668097 -0.0017189235 0.036668622 0.0090545923 -235.39537 0 690463 -235.39537 -235.39537 -0.00058723262 -0.00073411378 0.00015357138 -0.0011811555 -235.39537 0 Loop time of 0.301907 on 1 procs for 388 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394782433 -235.395374879 -235.395374879 Force two-norm initial, final = 0.345976 3.36768e-06 Force max component initial, final = 0.291623 2.53285e-06 Final line search alpha, max atom move = 1 2.53285e-06 Iterations, force evaluations = 388 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23418 | 0.23418 | 0.23418 | 0.0 | 77.57 Neigh | 0.02693 | 0.02693 | 0.02693 | 0.0 | 8.92 Comm | 0.0073125 | 0.0073125 | 0.0073125 | 0.0 | 2.42 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.12 Other | | 0.03303 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 690463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690463 -235.40728 -235.40728 -106.44663 -32.963787 -105.35065 -181.02546 -235.40728 0 690500 -235.40825 -235.40825 -4.6243504 -0.84696575 -0.41509005 -12.610995 -235.40825 0 690600 -235.40836 -235.40836 0.39599063 1.300746 1.060917 -1.1736911 -235.40836 0 690700 -235.40836 -235.40836 0.032962844 0.012108702 0.030430257 0.056349573 -235.40836 0 690800 -235.40836 -235.40836 -0.017402527 -0.019863608 -0.01099488 -0.021349093 -235.40836 0 690900 -235.40836 -235.40836 0.00071548035 -0.00031134545 0.0005656182 0.0018921683 -235.40836 0 690913 -235.40836 -235.40836 3.3266696e-05 3.8646035e-05 6.7479089e-05 -6.3250362e-06 -235.40836 0 Loop time of 0.37733 on 1 procs for 450 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.407282517 -235.408364523 -235.408364523 Force two-norm initial, final = 0.45949 5.75447e-07 Force max component initial, final = 0.388092 1.54417e-07 Final line search alpha, max atom move = 0.5 7.72087e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24487 | 0.24487 | 0.24487 | 0.0 | 64.89 Neigh | 0.051124 | 0.051124 | 0.051124 | 0.0 | 13.55 Comm | 0.025404 | 0.025404 | 0.025404 | 0.0 | 6.73 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.10 Other | | 0.05546 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 108 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690913 -235.41353 -235.41353 -139.04003 -68.866785 -115.56642 -232.68688 -235.41353 0 691000 -235.41558 -235.41558 -8.560563 6.9419257 7.9557656 -40.57938 -235.41558 0 691100 -235.41571 -235.41571 0.096472856 -0.302723 -0.7689539 1.3610955 -235.41571 0 691200 -235.41571 -235.41571 -0.037882955 -0.06927363 -0.11922155 0.074846311 -235.41571 0 691300 -235.41571 -235.41571 4.2001457e-05 0.032140812 -0.0080921532 -0.023922654 -235.41571 0 691400 -235.41571 -235.41571 0.00073692972 0.0008064908 -0.001347127 0.0027514253 -235.41571 0 691453 -235.41571 -235.41571 -1.3117031e-05 0.00011763415 -1.0946251e-06 -0.00015589061 -235.41571 0 Loop time of 0.283806 on 1 procs for 540 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.41352624 -235.415708305 -235.415708305 Force two-norm initial, final = 0.583286 4.43671e-07 Force max component initial, final = 0.498744 3.34186e-07 Final line search alpha, max atom move = 1 3.34186e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16103 | 0.16103 | 0.16103 | 0.0 | 56.74 Neigh | 0.081895 | 0.081895 | 0.081895 | 0.0 | 28.86 Comm | 0.012534 | 0.012534 | 0.012534 | 0.0 | 4.42 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.16 Other | | 0.0278 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 224 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 : 691453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691453 -235.41789 -235.41789 -149.55033 -81.267279 -116.1419 -251.2418 -235.41789 0 691500 -235.42032 -235.42032 -2.8403162 -7.6617372 -8.8467768 7.9875653 -235.42032 0 691600 -235.42039 -235.42039 6.9076603 9.4694824 10.12455 1.128948 -235.42039 0 691700 -235.42044 -235.42044 -4.8263226 -4.4735663 -4.397907 -5.6074945 -235.42044 0 691800 -235.4206 -235.4206 -10.41223 -8.8535398 -12.830313 -9.5528369 -235.4206 0 691900 -235.42064 -235.42064 1.0439877 -0.95729617 3.2215744 0.86768479 -235.42064 0 692000 -235.42064 -235.42064 -0.0043235982 -0.16671141 -0.045336904 0.19907752 -235.42064 0 692100 -235.42064 -235.42064 0.014446375 -0.010292688 -0.0004594797 0.054091292 -235.42064 0 692141 -235.42064 -235.42064 0.00036720267 0.00033257734 0.00013560873 0.00063342195 -235.42064 0 Loop time of 0.415449 on 1 procs for 688 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.417893551 -235.420644346 -235.420644346 Force two-norm initial, final = 0.626665 2.46539e-06 Force max component initial, final = 0.538364 1.35756e-06 Final line search alpha, max atom move = 1 1.35756e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22816 | 0.22816 | 0.22816 | 0.0 | 54.92 Neigh | 0.12837 | 0.12837 | 0.12837 | 0.0 | 30.90 Comm | 0.022363 | 0.022363 | 0.022363 | 0.0 | 5.38 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.14 Other | | 0.03585 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 649 Dangerous builds = 609 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692141 -235.41681 -235.41681 -103.68789 -50.773711 -108.13284 -152.15712 -235.41681 0 692200 -235.41734 -235.41734 21.321135 18.336689 16.527205 29.09951 -235.41734 0 692300 -235.41745 -235.41745 -7.6943323 -9.5770367 -10.941168 -2.5647922 -235.41745 0 692400 -235.41755 -235.41755 -1.205163 -0.67693277 -1.7634012 -1.175155 -235.41755 0 692500 -235.41755 -235.41755 0.071843872 -0.13831368 -0.0025032468 0.35634854 -235.41755 0 692600 -235.41755 -235.41755 0.019801502 0.019608225 0.029063261 0.01073302 -235.41755 0 692700 -235.41755 -235.41755 0.088025686 0.010012206 0.10168123 0.15238363 -235.41755 0 692800 -235.41755 -235.41755 0.025371615 -0.028897948 0.031348033 0.073664761 -235.41755 0 692900 -235.41755 -235.41755 -0.00054479774 0.00023884445 -0.0054179663 0.0035447286 -235.41755 0 692966 -235.41755 -235.41755 0.0012221175 0.0043416066 -0.0035981394 0.0029228854 -235.41755 0 Loop time of 0.734723 on 1 procs for 825 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.416808933 -235.417553001 -235.417553001 Force two-norm initial, final = 0.418016 1.37073e-05 Force max component initial, final = 0.325949 9.29622e-06 Final line search alpha, max atom move = 1 9.29622e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40454 | 0.40454 | 0.40454 | 0.0 | 55.06 Neigh | 0.16259 | 0.16259 | 0.16259 | 0.0 | 22.13 Comm | 0.069805 | 0.069805 | 0.069805 | 0.0 | 9.50 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.10 Other | | 0.09694 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 401 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692966 -235.39824 -235.39824 -26.065073 -10.06871 -75.723455 7.5969461 -235.39824 0 693000 -235.39833 -235.39833 7.734243 9.5465879 11.153394 2.5027466 -235.39833 0 693100 -235.39835 -235.39835 -0.00049120785 -0.00056169606 0.0006653747 -0.0015773022 -235.39835 0 693200 -235.39835 -235.39835 2.1828853e-06 7.1054502e-06 3.0781988e-05 -3.1338783e-05 -235.39835 0 Loop time of 0.108823 on 1 procs for 234 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 = -235.398244833 -235.398346812 -235.398346812 Force two-norm initial, final = 0.165879 1.76211e-07 Force max component initial, final = 0.162183 6.7106e-08 Final line search alpha, max atom move = 1 6.7106e-08 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064925 | 0.064925 | 0.064925 | 0.0 | 59.66 Neigh | 0.025162 | 0.025162 | 0.025162 | 0.0 | 23.12 Comm | 0.0058491 | 0.0058491 | 0.0058491 | 0.0 | 5.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.18 Other | | 0.01266 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 130 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 : 693200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693200 -235.36204 -235.36204 67.964738 30.967644 -15.494503 188.42107 -235.36204 0 693300 -235.36414 -235.36414 -4.7234916 -5.3542542 -6.392888 -2.4233327 -235.36414 0 693400 -235.36423 -235.36423 -0.12091917 0.17380752 -0.35396627 -0.18259875 -235.36423 0 693500 -235.36424 -235.36424 -0.12531387 -0.19278508 -0.091664115 -0.091492405 -235.36424 0 693600 -235.36424 -235.36424 -0.0078460524 0.012792406 -0.012021426 -0.024309137 -235.36424 0 693700 -235.36424 -235.36424 -0.0024826357 -0.0054717742 0.0088904783 -0.010866611 -235.36424 0 693800 -235.36424 -235.36424 -0.00019598235 -0.00018586946 -0.00031294653 -8.9131054e-05 -235.36424 0 693801 -235.36424 -235.36424 2.3287881e-06 2.6857401e-05 -9.9232208e-06 -9.9478158e-06 -235.36424 0 Loop time of 0.249707 on 1 procs for 601 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 = -235.362042347 -235.364242453 -235.364242453 Force two-norm initial, final = 0.422648 9.77341e-08 Force max component initial, final = 0.403528 5.75347e-08 Final line search alpha, max atom move = 1 5.75347e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15675 | 0.15675 | 0.15675 | 0.0 | 62.78 Neigh | 0.049198 | 0.049198 | 0.049198 | 0.0 | 19.70 Comm | 0.013039 | 0.013039 | 0.013039 | 0.0 | 5.22 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.19 Other | | 0.03015 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 220 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693801 -235.32194 -235.32194 200.25588 106.17334 97.657131 396.93717 -235.32194 0 693900 -235.32998 -235.32998 -3.0086775 0.43926419 4.1100825 -13.575379 -235.32998 0 694000 -235.33023 -235.33023 -1.1772103 -0.57910065 0.053641802 -3.0061721 -235.33023 0 694100 -235.3304 -235.3304 -0.17128695 -0.16088961 -0.09888429 -0.25408694 -235.3304 0 694200 -235.3304 -235.3304 -0.18693496 0.56140558 -0.9040481 -0.21816237 -235.3304 0 694300 -235.3304 -235.3304 0.23021349 0.13677619 0.29795123 0.25591305 -235.3304 0 694400 -235.3304 -235.3304 0.094846847 0.14361606 0.054443501 0.086480977 -235.3304 0 694500 -235.3304 -235.3304 0.032084872 0.011667851 0.035330368 0.049256397 -235.3304 0 694600 -235.3304 -235.3304 0.13600181 0.0082496726 0.23823623 0.16151951 -235.3304 0 694700 -235.3304 -235.3304 0.030648295 -0.022038233 0.013054498 0.10092862 -235.3304 0 694800 -235.3304 -235.3304 0.14590179 0.053394046 0.14567021 0.23864111 -235.3304 0 694900 -235.3304 -235.3304 -0.006890503 -0.0062103934 -0.0069647443 -0.0074963714 -235.3304 0 695000 -235.3304 -235.3304 -0.017526266 -0.041903358 -0.0038691234 -0.0068063171 -235.3304 0 695100 -235.3304 -235.3304 -0.0043296188 -0.007968783 -0.0013288335 -0.00369124 -235.3304 0 695200 -235.3304 -235.3304 -0.0026756375 -0.0052341932 -0.0012564543 -0.0015362649 -235.3304 0 695300 -235.3304 -235.3304 -0.0018125408 -0.0022378821 -0.0018335587 -0.0013661817 -235.3304 0 695400 -235.3304 -235.3304 -0.00084821945 -0.00093517571 -0.00057831435 -0.0010311683 -235.3304 0 695500 -235.3304 -235.3304 -2.7360955e-06 8.4553418e-07 -9.7817626e-07 -8.0756444e-06 -235.3304 0 695586 -235.3304 -235.3304 -2.4374196e-09 -6.1956279e-08 -1.2455152e-07 1.7919554e-07 -235.3304 0 Loop time of 0.748266 on 1 procs for 1785 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.321935285 -235.330402856 -235.330402856 Force two-norm initial, final = 0.921925 1.79683e-09 Force max component initial, final = 0.850223 4.11854e-10 Final line search alpha, max atom move = 0.5 2.05927e-10 Iterations, force evaluations = 1785 3567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54155 | 0.54155 | 0.54155 | 0.0 | 72.37 Neigh | 0.081925 | 0.081925 | 0.081925 | 0.0 | 10.95 Comm | 0.03318 | 0.03318 | 0.03318 | 0.0 | 4.43 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.04 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.20 Other | | 0.08979 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 384 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695586 -235.29943 -235.29943 249.66762 127.39387 174.43262 447.17637 -235.29943 0 695600 -235.30676 -235.30676 165.6612 159.77703 98.637275 238.56931 -235.30676 0 695700 -235.30779 -235.30779 -1.731792 -1.3243185 -1.0511392 -2.8199182 -235.30779 0 695800 -235.30787 -235.30787 -0.45401894 -1.0426042 -0.34792827 0.028475613 -235.30787 0 695900 -235.30787 -235.30787 -0.042312649 0.040274552 -0.029884477 -0.13732802 -235.30787 0 696000 -235.30787 -235.30787 -0.035230276 -0.0028731087 -0.34947415 0.24665643 -235.30787 0 696100 -235.30787 -235.30787 -0.035937877 -0.042069938 -0.063644736 -0.0020989591 -235.30787 0 696200 -235.30787 -235.30787 -0.030386518 -0.034456666 -0.048930642 -0.0077722476 -235.30787 0 696300 -235.30787 -235.30787 0.04990861 0.061927523 0.0457656 0.042032707 -235.30787 0 696400 -235.30787 -235.30787 -0.00018209443 -0.00066690635 1.406221e-05 0.00010656085 -235.30787 0 696500 -235.30787 -235.30787 -4.2706686e-07 5.8649027e-05 -2.1964694e-05 -3.7965534e-05 -235.30787 0 696600 -235.30787 -235.30787 3.5128401e-05 -2.3832617e-06 3.065229e-05 7.7116176e-05 -235.30787 0 696655 -235.30787 -235.30787 6.8210165e-09 -1.9074835e-07 2.8831064e-07 -7.7099234e-08 -235.30787 0 Loop time of 0.490359 on 1 procs for 1069 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.299431945 -235.307874894 -235.307874894 Force two-norm initial, final = 1.07908 3.63111e-09 Force max component initial, final = 0.958371 9.54432e-10 Final line search alpha, max atom move = 0.5 4.77216e-10 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32736 | 0.32736 | 0.32736 | 0.0 | 66.76 Neigh | 0.054229 | 0.054229 | 0.054229 | 0.0 | 11.06 Comm | 0.02949 | 0.02949 | 0.02949 | 0.0 | 6.01 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.04 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.18 Other | | 0.07822 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 151 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 : 696655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696655 -235.28484 -235.28484 204.32057 109.40841 158.14671 345.40658 -235.28484 0 696700 -235.28753 -235.28753 -13.189693 -13.386415 -13.5275 -12.655163 -235.28753 0 696800 -235.28781 -235.28781 -1.4730105 -0.68632042 -0.36047343 -3.3722375 -235.28781 0 696900 -235.28787 -235.28787 0.025738389 -0.41503301 -0.27423138 0.76647956 -235.28787 0 697000 -235.28787 -235.28787 -0.318294 -0.22993834 -0.342479 -0.38246466 -235.28787 0 697100 -235.28787 -235.28787 -0.014836374 0.0089635129 -0.038134584 -0.015338049 -235.28787 0 697193 -235.28787 -235.28787 -0.0052076111 0.005021259 -0.012417936 -0.0082261558 -235.28787 0 Loop time of 0.361671 on 1 procs for 538 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.284837251 -235.287870509 -235.287870509 Force two-norm initial, final = 0.855598 3.47229e-05 Force max component initial, final = 0.740698 2.66338e-05 Final line search alpha, max atom move = 1 2.66338e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24849 | 0.24849 | 0.24849 | 0.0 | 68.71 Neigh | 0.055417 | 0.055417 | 0.055417 | 0.0 | 15.32 Comm | 0.029057 | 0.029057 | 0.029057 | 0.0 | 8.03 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.14 Other | | 0.02812 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 254 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 : 697193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697193 -235.25919 -235.25919 182.61035 95.154094 143.13168 309.54527 -235.25919 0 697200 -235.26072 -235.26072 50.381221 65.633675 31.977413 53.532575 -235.26072 0 697300 -235.26121 -235.26121 -4.2650971 -0.95918201 -0.73166257 -11.104447 -235.26121 0 697400 -235.26125 -235.26125 -0.24842953 -1.214772 1.036354 -0.56687059 -235.26125 0 697500 -235.26125 -235.26125 0.081546974 0.15422247 0.1540102 -0.06359175 -235.26125 0 697600 -235.26125 -235.26125 0.00022962883 -0.00034405056 -0.00036611481 0.0013990519 -235.26125 0 697700 -235.26125 -235.26125 2.5599356e-06 7.0692305e-06 0.00051004618 -0.0005094356 -235.26125 0 697800 -235.26125 -235.26125 2.6190097e-07 7.1254503e-06 -1.7415879e-06 -4.5981595e-06 -235.26125 0 697900 -235.26125 -235.26125 8.5716006e-08 8.0585181e-08 8.4743841e-08 9.1818996e-08 -235.26125 0 698000 -235.26125 -235.26125 1.4589217e-09 -1.0162691e-08 7.8318226e-09 6.7076334e-09 -235.26125 0 698097 -235.26125 -235.26125 -1.6598839e-09 -7.1210835e-09 2.0145327e-09 1.2689894e-10 -235.26125 0 Loop time of 0.323474 on 1 procs for 904 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.259190823 -235.261248374 -235.261248374 Force two-norm initial, final = 0.765247 2.19585e-11 Force max component initial, final = 0.664029 1.52848e-11 Final line search alpha, max atom move = 1 1.52848e-11 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22878 | 0.22878 | 0.22878 | 0.0 | 70.73 Neigh | 0.035516 | 0.035516 | 0.035516 | 0.0 | 10.98 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 4.80 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.05 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.22 Other | | 0.04277 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 156 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 : 698097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698097 -235.22738 -235.22738 202.09115 101.40785 152.09339 352.77221 -235.22738 0 698100 -235.22778 -235.22778 -20.999749 -21.976459 -16.224675 -24.798114 -235.22778 0 698200 -235.23001 -235.23001 13.508741 9.3473269 9.6851755 21.493719 -235.23001 0 698300 -235.23013 -235.23013 -57.624428 -60.434797 -61.058574 -51.379913 -235.23013 0 698400 -235.23023 -235.23023 -0.10540386 0.050289457 -0.15137337 -0.21512766 -235.23023 0 698500 -235.23023 -235.23023 -0.11219064 -0.065826006 -0.21725117 -0.053494762 -235.23023 0 698600 -235.23023 -235.23023 0.054816405 0.10880287 0.045227052 0.010419297 -235.23023 0 698659 -235.23023 -235.23023 0.0011471583 -0.0011437593 0.0017018972 0.002883337 -235.23023 0 Loop time of 0.27535 on 1 procs for 562 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.227379145 -235.230233167 -235.230233167 Force two-norm initial, final = 0.859861 7.63885e-06 Force max component initial, final = 0.756984 6.18612e-06 Final line search alpha, max atom move = 1 6.18612e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14905 | 0.14905 | 0.14905 | 0.0 | 54.13 Neigh | 0.081669 | 0.081669 | 0.081669 | 0.0 | 29.66 Comm | 0.01547 | 0.01547 | 0.01547 | 0.0 | 5.62 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.17 Other | | 0.0286 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 416 Dangerous builds = 362 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698659 -235.21989 -235.21989 79.42619 61.354802 41.452653 135.47111 -235.21989 0 698700 -235.22033 -235.22033 0.54042566 0.11658317 0.11387846 1.3908153 -235.22033 0 698800 -235.22035 -235.22035 -0.033901004 0.0039514025 0.34324848 -0.44890289 -235.22035 0 698900 -235.22035 -235.22035 -0.047931532 -0.094927404 -0.062293971 0.013426778 -235.22035 0 699000 -235.22035 -235.22035 -0.0020494327 -0.015535768 0.0178164 -0.0084289302 -235.22035 0 699052 -235.22035 -235.22035 -0.00021025693 -0.00020610303 -0.00019474545 -0.0002299223 -235.22035 0 Loop time of 0.154991 on 1 procs for 393 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.219894028 -235.220347918 -235.220347918 Force two-norm initial, final = 0.334239 2.97987e-06 Force max component initial, final = 0.290792 5.13651e-07 Final line search alpha, max atom move = 0.5 2.56825e-07 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11218 | 0.11218 | 0.11218 | 0.0 | 72.38 Neigh | 0.013373 | 0.013373 | 0.013373 | 0.0 | 8.63 Comm | 0.0072591 | 0.0072591 | 0.0072591 | 0.0 | 4.68 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.05 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.23 Other | | 0.02176 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699052 -235.19174 -235.19174 289.56177 185.2048 199.14017 484.34034 -235.19174 0 699100 -235.19771 -235.19771 -7.1206209 -9.0599228 -9.4976404 -2.8042993 -235.19771 0 699200 -235.19799 -235.19799 -3.2543779 -3.797355 -3.6606747 -2.3051041 -235.19799 0 699300 -235.198 -235.198 0.41162362 0.36302052 0.40723112 0.46461922 -235.198 0 699400 -235.198 -235.198 -0.22160969 -0.57733228 -0.028274543 -0.05922225 -235.198 0 699500 -235.198 -235.198 -0.018625998 -0.020179067 -0.010990924 -0.024708001 -235.198 0 699600 -235.198 -235.198 -0.00010108776 -0.00025391373 -0.00022510753 0.00017575798 -235.198 0 699700 -235.198 -235.198 -1.9234309e-06 1.4794234e-06 -6.4697078e-07 -6.6027454e-06 -235.198 0 699757 -235.198 -235.198 1.07209e-09 6.7611128e-07 -1.1407158e-06 4.6782075e-07 -235.198 0 Loop time of 0.503458 on 1 procs for 705 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.191738418 -235.1980012 -235.1980012 Force two-norm initial, final = 1.20357 4.93024e-09 Force max component initial, final = 1.03978 2.45037e-09 Final line search alpha, max atom move = 0.5 1.22518e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33135 | 0.33135 | 0.33135 | 0.0 | 65.81 Neigh | 0.039635 | 0.039635 | 0.039635 | 0.0 | 7.87 Comm | 0.026415 | 0.026415 | 0.026415 | 0.0 | 5.25 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.12 Other | | 0.1053 | | | 20.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 197 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 : 699757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699757 -235.18629 -235.18629 321.71768 240.86063 217.01547 507.27695 -235.18629 0 699800 -235.19222 -235.19222 -2.9979483 -7.6273857 -7.4245764 6.0581173 -235.19222 0 699900 -235.19227 -235.19227 5.765431 8.0853643 8.0143356 1.1965931 -235.19227 0 700000 -235.19231 -235.19231 -4.1191134 -3.3070081 -3.3441293 -5.7062027 -235.19231 0 700100 -235.19256 -235.19256 -0.81801209 -1.1724756 -1.3249347 0.043374033 -235.19256 0 700200 -235.19261 -235.19261 -1.6540841 -1.8470315 -1.9104957 -1.204725 -235.19261 0 700300 -235.19261 -235.19261 0.34602508 0.32367473 0.30370564 0.41069486 -235.19261 0 700400 -235.19261 -235.19261 0.0054612523 -0.028571955 0.041133945 0.0038217674 -235.19261 0 700500 -235.19261 -235.19261 0.0065402405 0.074094356 -0.10337987 0.048906238 -235.19261 0 700600 -235.19261 -235.19261 0.0026496226 0.008825456 0.0081967454 -0.0090733335 -235.19261 0 700700 -235.19261 -235.19261 4.2203076e-05 0.002773708 -0.0020473474 -0.00059975142 -235.19261 0 700800 -235.19261 -235.19261 -0.0014572683 -0.0032350887 -0.00073584391 -0.00040087231 -235.19261 0 700900 -235.19261 -235.19261 -0.00014446132 -0.00042824453 -0.00074692511 0.00074178567 -235.19261 0 701000 -235.19261 -235.19261 -1.7820536e-06 -1.625127e-06 -1.2405393e-06 -2.4804945e-06 -235.19261 0 701100 -235.19261 -235.19261 1.0673703e-09 3.0403788e-09 5.3191689e-09 -5.1574369e-09 -235.19261 0 701160 -235.19261 -235.19261 1.1744019e-08 7.555542e-09 1.199012e-08 1.5686396e-08 -235.19261 0 Loop time of 1.28684 on 1 procs for 1403 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186291075 -235.192612591 -235.192612591 Force two-norm initial, final = 1.30389 4.57103e-11 Force max component initial, final = 1.08955 3.36881e-11 Final line search alpha, max atom move = 1 3.36881e-11 Iterations, force evaluations = 1403 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81653 | 0.81653 | 0.81653 | 0.0 | 63.45 Neigh | 0.24974 | 0.24974 | 0.24974 | 0.0 | 19.41 Comm | 0.07806 | 0.07806 | 0.07806 | 0.0 | 6.07 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.12 Other | | 0.1407 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 642 Dangerous builds = 602 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701160 -235.193 -235.193 240.21267 185.25964 194.78042 340.59796 -235.193 0 701200 -235.19431 -235.19431 -22.050059 -21.43067 -21.397973 -23.321533 -235.19431 0 701300 -235.19461 -235.19461 -9.5886626 -12.504629 -12.525207 -3.7361518 -235.19461 0 701400 -235.19467 -235.19467 -2.3928417 0.61993562 0.63101309 -8.4294737 -235.19467 0 701500 -235.19481 -235.19481 -3.2547318 -2.3572369 -1.5170317 -5.889927 -235.19481 0 701600 -235.19486 -235.19486 0.79119617 1.0831248 0.73808179 0.55238191 -235.19486 0 701700 -235.19486 -235.19486 -0.11456638 0.03633746 -0.18734115 -0.19269544 -235.19486 0 701800 -235.19486 -235.19486 -0.090672828 -0.037964627 -0.25624119 0.022187331 -235.19486 0 701900 -235.19486 -235.19486 -0.20570579 -0.13001577 -0.28523986 -0.20186175 -235.19486 0 702000 -235.19486 -235.19486 -1.584302e-05 0.00016452579 -0.00030642081 9.4365957e-05 -235.19486 0 702100 -235.19486 -235.19486 -1.6191707e-06 -8.595311e-06 1.6453643e-05 -1.2715845e-05 -235.19486 0 702148 -235.19486 -235.19486 -7.956414e-08 -5.2710318e-07 -2.172294e-07 5.0564017e-07 -235.19486 0 Loop time of 0.711198 on 1 procs for 988 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193001708 -235.194862396 -235.194862396 Force two-norm initial, final = 0.936666 1.70566e-09 Force max component initial, final = 0.731892 1.13304e-09 Final line search alpha, max atom move = 1 1.13304e-09 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27621 | 0.27621 | 0.27621 | 0.0 | 38.84 Neigh | 0.33354 | 0.33354 | 0.33354 | 0.0 | 46.90 Comm | 0.052095 | 0.052095 | 0.052095 | 0.0 | 7.32 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.12 Other | | 0.04838 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 678 Dangerous builds = 647 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702148 -235.19613 -235.19613 211.99602 169.79182 173.90497 292.29127 -235.19613 0 702200 -235.19716 -235.19716 -6.6609051 -5.2226945 -5.2249045 -9.5351162 -235.19716 0 702300 -235.19739 -235.19739 -0.32382648 -0.44826575 -0.56508706 0.041873374 -235.19739 0 702400 -235.1974 -235.1974 0.14144432 -0.30707972 0.94802835 -0.21661566 -235.1974 0 702500 -235.19741 -235.19741 0.015729008 0.035519706 0.041691743 -0.030024424 -235.19741 0 702600 -235.19741 -235.19741 0.14089333 0.17815103 0.17990255 0.064626395 -235.19741 0 702700 -235.19741 -235.19741 0.017816732 0.016974237 0.013672099 0.022803859 -235.19741 0 702800 -235.19741 -235.19741 0.0038118827 -0.0034391458 0.0091295501 0.0057452439 -235.19741 0 702900 -235.19741 -235.19741 -4.8788695e-05 0.00017835629 0.0011221858 -0.0014469082 -235.19741 0 703000 -235.19741 -235.19741 -0.00083383629 -0.00069441063 -0.00014053224 -0.001666566 -235.19741 0 703100 -235.19741 -235.19741 7.3901426e-05 -0.0021900896 -0.001943283 0.0043550769 -235.19741 0 703127 -235.19741 -235.19741 0.00018899338 -0.00019081541 0.00015590929 0.00060188626 -235.19741 0 Loop time of 0.520619 on 1 procs for 979 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196125609 -235.197405521 -235.197405521 Force two-norm initial, final = 0.820525 4.04016e-06 Force max component initial, final = 0.628291 1.2939e-06 Final line search alpha, max atom move = 1 1.2939e-06 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35964 | 0.35964 | 0.35964 | 0.0 | 69.08 Neigh | 0.052397 | 0.052397 | 0.052397 | 0.0 | 10.06 Comm | 0.019015 | 0.019015 | 0.019015 | 0.0 | 3.65 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.16 Other | | 0.08857 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 204 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703127 -235.19865 -235.19865 163.2917 132.92942 133.10044 223.84523 -235.19865 0 703200 -235.19926 -235.19926 -6.5982042 -8.7920141 -8.7309353 -2.2716633 -235.19926 0 703300 -235.19936 -235.19936 2.1938119 2.8183627 2.792787 0.97028601 -235.19936 0 703400 -235.19938 -235.19938 0.3382969 2.0252334 1.5470702 -2.5574128 -235.19938 0 703500 -235.19938 -235.19938 0.034557692 0.051185494 0.0047993788 0.047688205 -235.19938 0 703600 -235.19938 -235.19938 0.064467868 0.054422225 0.058706728 0.080274652 -235.19938 0 703700 -235.19938 -235.19938 0.0039257453 -0.0068725982 -0.0053526787 0.024002513 -235.19938 0 703800 -235.19938 -235.19938 0.0020014417 -0.0037310468 -0.0013207049 0.011056077 -235.19938 0 703900 -235.19938 -235.19938 -0.00093016161 -0.0016051412 -0.00090959591 -0.00027574775 -235.19938 0 704000 -235.19938 -235.19938 -3.7459881e-05 -9.5435425e-05 0.000129112 -0.00014605622 -235.19938 0 704040 -235.19938 -235.19938 -6.1487848e-06 2.0244486e-06 -8.8178378e-06 -1.1652965e-05 -235.19938 0 Loop time of 0.395503 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198652429 -235.199383901 -235.199383901 Force two-norm initial, final = 0.631276 3.72819e-08 Force max component initial, final = 0.4813 2.50576e-08 Final line search alpha, max atom move = 1 2.50576e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24696 | 0.24696 | 0.24696 | 0.0 | 62.44 Neigh | 0.07935 | 0.07935 | 0.07935 | 0.0 | 20.06 Comm | 0.020668 | 0.020668 | 0.020668 | 0.0 | 5.23 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.04 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.19 Other | | 0.04761 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 368 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704040 -235.20028 -235.20028 100.2877 80.941425 82.390155 137.53153 -235.20028 0 704100 -235.20053 -235.20053 1.9645918 3.1676948 3.1791446 -0.45306399 -235.20053 0 704200 -235.20054 -235.20054 0.33941436 0.33786958 0.29987045 0.38050306 -235.20054 0 704300 -235.20054 -235.20054 -0.21035112 -0.037297447 -0.25558684 -0.33816907 -235.20054 0 704400 -235.20054 -235.20054 0.018182367 0.021633445 0.016546421 0.016367235 -235.20054 0 704500 -235.20054 -235.20054 0.020586494 0.047984892 0.000167722 0.013606869 -235.20054 0 704600 -235.20054 -235.20054 0.010316712 0.021885441 -0.0062591369 0.015323833 -235.20054 0 704700 -235.20054 -235.20054 0.0090526264 0.0040733605 0.013176673 0.0099078455 -235.20054 0 704713 -235.20054 -235.20054 -0.007056789 -0.012030925 -0.0020733151 -0.0070661266 -235.20054 0 Loop time of 0.235005 on 1 procs for 673 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200279714 -235.200543318 -235.200543318 Force two-norm initial, final = 0.387776 4.1501e-05 Force max component initial, final = 0.295776 2.58767e-05 Final line search alpha, max atom move = 1 2.58767e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17005 | 0.17005 | 0.17005 | 0.0 | 72.36 Neigh | 0.021907 | 0.021907 | 0.021907 | 0.0 | 9.32 Comm | 0.011004 | 0.011004 | 0.011004 | 0.0 | 4.68 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.05 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.23 Other | | 0.03139 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 103 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 : 704713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704713 -235.20084 -235.20084 36.338305 28.806894 29.699841 50.50818 -235.20084 0 704800 -235.20087 -235.20087 0.21491568 0.046270461 0.054160106 0.54431646 -235.20087 0 704900 -235.20088 -235.20088 0.022772003 0.050793854 -0.046897802 0.064419955 -235.20088 0 705000 -235.20088 -235.20088 0.072544728 0.10344534 0.048921645 0.065267204 -235.20088 0 705100 -235.20088 -235.20088 0.030740018 0.059633202 -0.0039173062 0.036504159 -235.20088 0 705200 -235.20088 -235.20088 0.0056052578 0.0047598846 0.004466188 0.0075897009 -235.20088 0 705255 -235.20088 -235.20088 -0.00038438467 -0.00026467006 -0.00014986714 -0.0007386168 -235.20088 0 Loop time of 0.177018 on 1 procs for 542 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200839945 -235.200875162 -235.200875162 Force two-norm initial, final = 0.141009 4.95366e-06 Force max component initial, final = 0.108637 1.58869e-06 Final line search alpha, max atom move = 1 1.58869e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13789 | 0.13789 | 0.13789 | 0.0 | 77.90 Neigh | 0.0050495 | 0.0050495 | 0.0050495 | 0.0 | 2.85 Comm | 0.0078533 | 0.0078533 | 0.0078533 | 0.0 | 4.44 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.04 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.25 Other | | 0.02571 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705255 -235.20069 -235.20069 -20.729904 -16.59676 -16.802598 -28.790354 -235.20069 0 705300 -235.2007 -235.2007 0.14651616 -1.3810465 1.1632266 0.65736842 -235.2007 0 705400 -235.2007 -235.2007 -0.010849408 -0.030065562 0.034215499 -0.036698161 -235.2007 0 705500 -235.2007 -235.2007 -0.049293831 -0.035510413 -0.063354705 -0.049016376 -235.2007 0 705600 -235.2007 -235.2007 -0.039608924 -0.025062973 -0.054584051 -0.039179746 -235.2007 0 705685 -235.2007 -235.2007 -0.011448767 -0.01541033 -0.0086370368 -0.010298935 -235.2007 0 Loop time of 0.139084 on 1 procs for 430 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 = -235.200692723 -235.200704363 -235.200704363 Force two-norm initial, final = 0.0804391 4.4028e-05 Force max component initial, final = 0.0619273 3.31465e-05 Final line search alpha, max atom move = 1 3.31465e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10624 | 0.10624 | 0.10624 | 0.0 | 76.38 Neigh | 0.0062366 | 0.0062366 | 0.0062366 | 0.0 | 4.48 Comm | 0.0063217 | 0.0063217 | 0.0063217 | 0.0 | 4.55 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.04 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.23 Other | | 0.01991 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705685 -235.19963 -235.19963 -81.81307 -66.288422 -67.8656 -111.28519 -235.19963 0 705700 -235.19971 -235.19971 -13.451055 -20.902355 -20.735585 1.2847748 -235.19971 0 705800 -235.1998 -235.1998 0.19927009 0.53857565 0.26673533 -0.20750072 -235.1998 0 705900 -235.1998 -235.1998 0.053754985 0.085146335 0.077487937 -0.0013693159 -235.1998 0 706000 -235.1998 -235.1998 -5.4157758e-05 -0.00029230944 -0.00011862842 0.00024846459 -235.1998 0 706054 -235.1998 -235.1998 -7.0672398e-06 1.0907151e-06 -4.9109398e-06 -1.7381495e-05 -235.1998 0 Loop time of 0.160119 on 1 procs for 369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199630762 -235.199798769 -235.199798769 Force two-norm initial, final = 0.315702 2.48097e-07 Force max component initial, final = 0.239366 7.13028e-08 Final line search alpha, max atom move = 0.5 3.56514e-08 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11235 | 0.11235 | 0.11235 | 0.0 | 70.17 Neigh | 0.016813 | 0.016813 | 0.016813 | 0.0 | 10.50 Comm | 0.0076952 | 0.0076952 | 0.0076952 | 0.0 | 4.81 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.04 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.25 Other | | 0.02278 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 73 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 : 706054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706054 -235.19747 -235.19747 -150.58539 -125.03092 -124.52271 -202.20254 -235.19747 0 706100 -235.198 -235.198 -18.475269 -12.965112 -12.988198 -29.472497 -235.198 0 706200 -235.19803 -235.19803 -1.0810917 -0.7686656 -2.4474403 -0.027169247 -235.19803 0 706300 -235.19804 -235.19804 -0.28975167 -0.24263169 -0.47519765 -0.15142566 -235.19804 0 706400 -235.19804 -235.19804 -0.072865969 -0.063559029 -0.072413608 -0.082625271 -235.19804 0 706500 -235.19804 -235.19804 0.00061309179 -0.00061979445 -0.00018126444 0.0026403343 -235.19804 0 706600 -235.19804 -235.19804 -0.00022537566 -0.00028194752 -0.00032174236 -7.243709e-05 -235.19804 0 706700 -235.19804 -235.19804 -1.8109608e-07 3.2958582e-06 1.9124865e-06 -5.7516329e-06 -235.19804 0 706778 -235.19804 -235.19804 1.9187849e-09 2.9832622e-07 -1.4882367e-07 -1.4374619e-07 -235.19804 0 Loop time of 0.271046 on 1 procs for 724 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.19746766 -235.19803922 -235.19803922 Force two-norm initial, final = 0.57932 2.53859e-09 Force max component initial, final = 0.434877 7.26533e-10 Final line search alpha, max atom move = 0.5 3.63266e-10 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19201 | 0.19201 | 0.19201 | 0.0 | 70.84 Neigh | 0.027853 | 0.027853 | 0.027853 | 0.0 | 10.28 Comm | 0.012993 | 0.012993 | 0.012993 | 0.0 | 4.79 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.04 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.24 Other | | 0.03742 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 122 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 : 706778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706778 -235.19448 -235.19448 -207.03608 -171.20072 -173.1126 -276.79493 -235.19448 0 706800 -235.19548 -235.19548 -24.065183 -26.270581 -33.769432 -12.155537 -235.19548 0 706900 -235.19558 -235.19558 -2.8898316 -0.84380968 -1.43203 -6.393655 -235.19558 0 707000 -235.19559 -235.19559 -0.48578113 -0.6458404 -0.33447797 -0.47702503 -235.19559 0 707100 -235.19559 -235.19559 0.011367777 0.014397191 0.087368317 -0.067662176 -235.19559 0 707200 -235.19559 -235.19559 -0.049805135 -0.050498523 -0.047982926 -0.050933956 -235.19559 0 707274 -235.19559 -235.19559 -0.0022175408 -0.00062502893 -0.0027783561 -0.0032492372 -235.19559 0 Loop time of 0.192424 on 1 procs for 496 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19448267 -235.195587859 -235.195587859 Force two-norm initial, final = 0.795503 9.42401e-06 Force max component initial, final = 0.59519 6.98613e-06 Final line search alpha, max atom move = 1 6.98613e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13832 | 0.13832 | 0.13832 | 0.0 | 71.88 Neigh | 0.017391 | 0.017391 | 0.017391 | 0.0 | 9.04 Comm | 0.0091412 | 0.0091412 | 0.0091412 | 0.0 | 4.75 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.04 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.23 Other | | 0.02704 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707274 -235.19164 -235.19164 -229.39775 -181.92966 -195.01837 -311.24522 -235.19164 0 707300 -235.19262 -235.19262 -3.7957781 -50.908155 -52.028569 91.549389 -235.19262 0 707400 -235.19311 -235.19311 0.52221711 -0.13788752 -0.085856582 1.7903954 -235.19311 0 707500 -235.19314 -235.19314 0.095907619 0.091500966 0.093814462 0.10240743 -235.19314 0 707600 -235.19314 -235.19314 -0.0056886036 -0.016091732 0.0080598956 -0.0090339742 -235.19314 0 707691 -235.19314 -235.19314 -0.010125525 -0.017510301 -0.0028936623 -0.0099726111 -235.19314 0 Loop time of 0.30463 on 1 procs for 417 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191640208 -235.193137116 -235.193137116 Force two-norm initial, final = 0.884262 4.71043e-05 Force max component initial, final = 0.66909 3.76303e-05 Final line search alpha, max atom move = 1 3.76303e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20782 | 0.20782 | 0.20782 | 0.0 | 68.22 Neigh | 0.050711 | 0.050711 | 0.050711 | 0.0 | 16.65 Comm | 0.0090482 | 0.0090482 | 0.0090482 | 0.0 | 2.97 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.12 Other | | 0.03663 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 168 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 : 707691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707691 -235.19106 -235.19106 -268.49275 -206.87073 -206.89341 -391.71411 -235.19106 0 707700 -235.19166 -235.19166 -52.551624 -62.84476 -62.480271 -32.329842 -235.19166 0 707800 -235.19341 -235.19341 -13.430569 0.06402911 -0.8776978 -39.478039 -235.19341 0 707900 -235.194 -235.194 15.866763 8.8533947 9.5237932 29.223102 -235.194 0 708000 -235.19424 -235.19424 -12.970196 -16.309399 -16.063849 -6.5373407 -235.19424 0 708100 -235.19469 -235.19469 -4.9141437 10.803191 9.9662954 -35.511917 -235.19469 0 708200 -235.19477 -235.19477 0.54926513 1.4580354 -0.68431647 0.87407648 -235.19477 0 708300 -235.19477 -235.19477 0.099757453 -0.10012218 0.14272217 0.25667237 -235.19477 0 708400 -235.19477 -235.19477 -0.20879498 -0.19260917 -0.22675265 -0.20702311 -235.19477 0 708500 -235.19477 -235.19477 0.02873314 0.030120962 0.030885015 0.025193444 -235.19477 0 708596 -235.19477 -235.19477 6.3323314e-06 4.3677604e-05 2.1073087e-05 -4.5753696e-05 -235.19477 0 Loop time of 0.613941 on 1 procs for 905 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191060689 -235.19477241 -235.19477241 Force two-norm initial, final = 1.05631 1.83332e-07 Force max component initial, final = 0.841815 9.83328e-08 Final line search alpha, max atom move = 1 9.83328e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31249 | 0.31249 | 0.31249 | 0.0 | 50.90 Neigh | 0.19913 | 0.19913 | 0.19913 | 0.0 | 32.43 Comm | 0.042659 | 0.042659 | 0.042659 | 0.0 | 6.95 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.14 Other | | 0.05865 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 651 Dangerous builds = 560 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708596 -235.20607 -235.20607 -296.33373 -208.40513 -208.95618 -471.63988 -235.20607 0 708600 -235.20672 -235.20672 -42.294137 -65.826279 -65.071002 4.014871 -235.20672 0 708700 -235.21038 -235.21038 30.600547 43.041472 42.320231 6.4399367 -235.21038 0 708800 -235.21143 -235.21143 -23.986952 -21.848477 -22.078209 -28.034169 -235.21143 0 708900 -235.21182 -235.21182 -6.8581523 -16.067041 -15.346554 10.839139 -235.21182 0 709000 -235.21252 -235.21252 -2.8150936 -4.950824 -5.0334118 1.538955 -235.21252 0 709100 -235.21264 -235.21264 -2.1286176 -6.4757969 -3.1030873 3.1930315 -235.21264 0 709200 -235.21265 -235.21265 2.3268508 1.6537563 2.6494733 2.677323 -235.21265 0 709300 -235.21265 -235.21265 -0.73426646 -0.71777188 -0.62571986 -0.85930764 -235.21265 0 709400 -235.21265 -235.21265 0.037526729 0.015849055 0.061828064 0.034903067 -235.21265 0 709500 -235.21265 -235.21265 0.064618023 0.073644608 0.078622174 0.041587285 -235.21265 0 709600 -235.21265 -235.21265 0.036421023 0.035105486 0.054466022 0.019691561 -235.21265 0 709700 -235.21265 -235.21265 0.017855961 0.028118352 0.011256674 0.014192858 -235.21265 0 709800 -235.21265 -235.21265 0.008172469 -0.0076818387 0.001173618 0.031025628 -235.21265 0 709896 -235.21265 -235.21265 0.0027904085 0.01540773 -0.0024191299 -0.0046173746 -235.21265 0 Loop time of 0.725672 on 1 procs for 1300 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206071245 -235.212652332 -235.212652332 Force two-norm initial, final = 1.20442 3.52382e-05 Force max component initial, final = 1.01315 3.30824e-05 Final line search alpha, max atom move = 1 3.30824e-05 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40201 | 0.40201 | 0.40201 | 0.0 | 55.40 Neigh | 0.22366 | 0.22366 | 0.22366 | 0.0 | 30.82 Comm | 0.033624 | 0.033624 | 0.033624 | 0.0 | 4.63 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.16 Other | | 0.06501 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 761 Dangerous builds = 649 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709896 -235.23821 -235.23821 -239.4886 -137.40267 -177.98351 -403.07963 -235.23821 0 709900 -235.23872 -235.23872 -15.248471 -37.462606 -33.383539 25.100732 -235.23872 0 710000 -235.2411 -235.2411 23.290677 31.449071 32.023537 6.3994225 -235.2411 0 710100 -235.24166 -235.24166 -17.470098 -16.346556 -16.376974 -19.686763 -235.24166 0 710200 -235.24186 -235.24186 -4.2485326 -10.372695 -10.770154 8.3972512 -235.24186 0 710300 -235.24221 -235.24221 -4.7020908 -4.0911499 -4.0704439 -5.9446786 -235.24221 0 710400 -235.24233 -235.24233 -2.3367566 -12.320088 1.3871484 3.9226699 -235.24233 0 710500 -235.24237 -235.24237 -1.1699204 0.32539756 -3.4453006 -0.389858 -235.24237 0 710600 -235.24237 -235.24237 0.38220302 0.5584456 0.51691521 0.071248238 -235.24237 0 710700 -235.24237 -235.24237 0.031205067 0.033532322 0.023752364 0.036330516 -235.24237 0 710800 -235.24237 -235.24237 0.039995459 0.010949636 0.083777078 0.025259661 -235.24237 0 710900 -235.24237 -235.24237 0.010581702 0.013666429 0.011446574 0.0066321039 -235.24237 0 710913 -235.24237 -235.24237 -0.0086672843 -0.012363379 -0.0033151102 -0.010323363 -235.24237 0 Loop time of 0.831474 on 1 procs for 1017 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.238207652 -235.242370239 -235.242370239 Force two-norm initial, final = 0.999012 4.87902e-05 Force max component initial, final = 0.865442 2.65284e-05 Final line search alpha, max atom move = 1 2.65284e-05 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42275 | 0.42275 | 0.42275 | 0.0 | 50.84 Neigh | 0.26909 | 0.26909 | 0.26909 | 0.0 | 32.36 Comm | 0.052784 | 0.052784 | 0.052784 | 0.0 | 6.35 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.12 Other | | 0.08564 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 872 Dangerous builds = 799 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710913 -235.27028 -235.27028 -196.02083 -104.83151 -154.05431 -329.17667 -235.27028 0 711000 -235.27194 -235.27194 -26.474472 -31.85071 -33.311011 -14.261696 -235.27194 0 711100 -235.27234 -235.27234 -6.0388256 -1.338511 -0.29147243 -16.486493 -235.27234 0 711200 -235.27248 -235.27248 11.371959 8.4089097 7.8097205 17.897246 -235.27248 0 711300 -235.27273 -235.27273 6.630918 6.5778948 6.6885345 6.6263246 -235.27273 0 711400 -235.27281 -235.27281 -0.024021812 -1.5242031 0.76936391 0.68277379 -235.27281 0 711500 -235.27282 -235.27282 -0.019692455 0.026851104 0.0443247 -0.13025317 -235.27282 0 711600 -235.27282 -235.27282 0.17282281 0.17608631 0.12835978 0.21402234 -235.27282 0 711700 -235.27282 -235.27282 0.004051745 -0.008285606 0.026412311 -0.0059714696 -235.27282 0 711800 -235.27282 -235.27282 0.0018755927 0.0016789536 0.0017998561 0.0021479684 -235.27282 0 711883 -235.27282 -235.27282 -1.1286011e-05 8.3557636e-05 0.00028283881 -0.00040025448 -235.27282 0 Loop time of 0.686954 on 1 procs for 970 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.270276834 -235.272816064 -235.272816064 Force two-norm initial, final = 0.817806 1.09372e-06 Force max component initial, final = 0.706489 8.59179e-07 Final line search alpha, max atom move = 1 8.59179e-07 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38053 | 0.38053 | 0.38053 | 0.0 | 55.39 Neigh | 0.17007 | 0.17007 | 0.17007 | 0.0 | 24.76 Comm | 0.032597 | 0.032597 | 0.032597 | 0.0 | 4.75 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.15 Other | | 0.1025 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 698 Dangerous builds = 620 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711883 -235.29596 -235.29596 -185.94594 -95.636682 -152.98913 -309.21201 -235.29596 0 711900 -235.29666 -235.29666 48.845149 31.041144 26.689199 88.805105 -235.29666 0 712000 -235.29789 -235.29789 -20.827448 -25.454705 -28.105875 -8.921765 -235.29789 0 712100 -235.29828 -235.29828 -7.1250047 -0.2586976 3.0995006 -24.215817 -235.29828 0 712200 -235.29843 -235.29843 6.1101572 3.4860827 2.2752929 12.569096 -235.29843 0 712300 -235.29874 -235.29874 -2.370724 -2.2986712 -2.3228066 -2.4906943 -235.29874 0 712400 -235.29881 -235.29881 -1.2045572 -1.5469286 -1.2087786 -0.85796451 -235.29881 0 712500 -235.29882 -235.29882 -0.061505223 0.013829429 -0.063369409 -0.13497569 -235.29882 0 712600 -235.29882 -235.29882 -0.03106848 0.2691272 0.15135323 -0.51368587 -235.29882 0 712700 -235.29882 -235.29882 -0.081745698 -0.050944526 -0.070192377 -0.12410019 -235.29882 0 712800 -235.29882 -235.29882 -0.0058229452 -0.023093085 0.013554257 -0.0079300082 -235.29882 0 712900 -235.29882 -235.29882 -0.012169002 -0.012264778 -0.016200209 -0.008042019 -235.29882 0 712973 -235.29882 -235.29882 0.0033561801 0.0044467311 -0.0035313728 0.009153182 -235.29882 0 Loop time of 0.86117 on 1 procs for 1090 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.295956943 -235.2988158 -235.2988158 Force two-norm initial, final = 0.773826 3.13061e-05 Force max component initial, final = 0.663429 1.96414e-05 Final line search alpha, max atom move = 1 1.96414e-05 Iterations, force evaluations = 1090 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43833 | 0.43833 | 0.43833 | 0.0 | 50.90 Neigh | 0.26794 | 0.26794 | 0.26794 | 0.0 | 31.11 Comm | 0.045825 | 0.045825 | 0.045825 | 0.0 | 5.32 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.12 Other | | 0.1079 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 721 Dangerous builds = 629 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712973 -235.32155 -235.32155 -204.33961 -97.222388 -163.59217 -352.20427 -235.32155 0 713000 -235.32621 -235.32621 -7.2626739 -13.218889 -17.266828 8.6976951 -235.32621 0 713100 -235.32647 -235.32647 15.11263 17.05445 19.353011 8.9304283 -235.32647 0 713200 -235.32663 -235.32663 -11.143567 -10.039035 -9.2343122 -14.157352 -235.32663 0 713300 -235.32673 -235.32673 -2.5228363 -4.4487419 -6.4102606 3.2904935 -235.32673 0 713400 -235.32681 -235.32681 5.6256 6.3139711 7.1451502 3.4176787 -235.32681 0 713500 -235.32686 -235.32686 -6.7701849 -5.9253625 -5.2462915 -9.1389006 -235.32686 0 713600 -235.32716 -235.32716 -1.8352764 -2.1614203 -2.450947 -0.8934619 -235.32716 0 713700 -235.32722 -235.32722 -2.6506384 -2.4223889 -3.5390396 -1.9904866 -235.32722 0 713800 -235.32722 -235.32722 -0.9391571 -0.92342099 -2.2046106 0.3105603 -235.32722 0 713900 -235.32722 -235.32722 0.023294346 0.010789473 0.037271752 0.021821814 -235.32722 0 714000 -235.32722 -235.32722 0.0021885319 -0.0043473571 0.011490032 -0.00057707871 -235.32722 0 714071 -235.32722 -235.32722 -1.3161927e-05 9.6214705e-05 0.00011467235 -0.00025037284 -235.32722 0 Loop time of 0.7728 on 1 procs for 1098 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.321545684 -235.327224165 -235.327224165 Force two-norm initial, final = 0.867617 1.84255e-06 Force max component initial, final = 0.755388 5.69668e-07 Final line search alpha, max atom move = 0.5 2.84834e-07 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34516 | 0.34516 | 0.34516 | 0.0 | 44.66 Neigh | 0.31812 | 0.31812 | 0.31812 | 0.0 | 41.17 Comm | 0.042247 | 0.042247 | 0.042247 | 0.0 | 5.47 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.03 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.14 Other | | 0.06599 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 1102 Dangerous builds = 967 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714071 -235.35581 -235.35581 -192.39248 -98.432387 -123.49049 -355.25457 -235.35581 0 714100 -235.36219 -235.36219 -14.44466 -30.653284 -12.260053 -0.4206429 -235.36219 0 714200 -235.36238 -235.36238 -3.9955369 -0.70419632 3.5356515 -14.818066 -235.36238 0 714300 -235.36244 -235.36244 4.2849588 3.4421357 2.4657385 6.9470021 -235.36244 0 714400 -235.36249 -235.36249 -4.6379472 -5.6278532 -7.0962868 -1.1897016 -235.36249 0 714500 -235.36284 -235.36284 3.0399426 3.6970029 4.7024965 0.7203284 -235.36284 0 714600 -235.36287 -235.36287 -0.1276437 0.48640587 0.22452794 -1.0938649 -235.36287 0 714700 -235.36287 -235.36287 0.18427476 0.24066 0.032507218 0.27965705 -235.36287 0 714800 -235.36287 -235.36287 -0.012568367 0.040773388 -0.12279 0.044311514 -235.36287 0 714900 -235.36287 -235.36287 -0.032380306 -0.023534366 -0.066667698 -0.0069388535 -235.36287 0 715000 -235.36287 -235.36287 -0.0036026759 -0.026279907 0.013501357 0.0019705219 -235.36287 0 715100 -235.36287 -235.36287 -0.00042080995 -0.00019584303 0.0030960796 -0.0041626664 -235.36287 0 715200 -235.36287 -235.36287 -0.00011623659 -0.00011314214 -0.00022662603 -8.9416113e-06 -235.36287 0 715243 -235.36287 -235.36287 1.9463909e-05 3.2480907e-05 -8.4079887e-06 3.4318809e-05 -235.36287 0 Loop time of 0.602797 on 1 procs for 1172 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.355808124 -235.362870257 -235.362870257 Force two-norm initial, final = 0.845438 1.32472e-07 Force max component initial, final = 0.761529 7.35905e-08 Final line search alpha, max atom move = 1 7.35905e-08 Iterations, force evaluations = 1172 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33745 | 0.33745 | 0.33745 | 0.0 | 55.98 Neigh | 0.1626 | 0.1626 | 0.1626 | 0.0 | 26.97 Comm | 0.033674 | 0.033674 | 0.033674 | 0.0 | 5.59 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.18 Other | | 0.06779 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 694 Dangerous builds = 599 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715243 -235.39694 -235.39694 -120.87711 -72.741252 -22.228423 -267.66165 -235.39694 0 715300 -235.39967 -235.39967 -18.015324 -31.436885 -45.441137 22.832051 -235.39967 0 715400 -235.40075 -235.40075 12.769934 14.201482 16.051688 8.0566329 -235.40075 0 715500 -235.40095 -235.40095 -9.8958653 -7.6247009 -5.226093 -16.836802 -235.40095 0 715600 -235.40111 -235.40111 -61.915406 -68.933261 -77.700823 -39.112133 -235.40111 0 715700 -235.40125 -235.40125 -2.2814556 5.8747001 -0.72581304 -11.993254 -235.40125 0 715800 -235.40126 -235.40126 -0.016302276 0.034885759 -0.064581932 -0.019210655 -235.40126 0 715900 -235.40126 -235.40126 -0.2581367 -0.27720642 -0.15009038 -0.34711331 -235.40126 0 716000 -235.40126 -235.40126 -3.6990618e-05 -0.012597923 0.019915382 -0.0074284309 -235.40126 0 716100 -235.40126 -235.40126 -0.0018292039 -7.8764737e-05 0.0051988323 -0.010607679 -235.40126 0 716154 -235.40126 -235.40126 -4.5608997e-05 -0.0006908676 -0.00036056035 0.00091460096 -235.40126 0 Loop time of 0.874202 on 1 procs for 911 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.396944815 -235.401263791 -235.401263791 Force two-norm initial, final = 0.610328 3.45059e-06 Force max component initial, final = 0.57346 1.96041e-06 Final line search alpha, max atom move = 1 1.96041e-06 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47463 | 0.47463 | 0.47463 | 0.0 | 54.29 Neigh | 0.2829 | 0.2829 | 0.2829 | 0.0 | 32.36 Comm | 0.040943 | 0.040943 | 0.040943 | 0.0 | 4.68 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.10 Other | | 0.0747 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 694 Dangerous builds = 610 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716154 -235.42774 -235.42774 -19.012967 -15.143075 54.028751 -95.924577 -235.42774 0 716200 -235.42842 -235.42842 16.686796 12.636829 9.8641723 27.559387 -235.42842 0 716300 -235.42844 -235.42844 -0.29107139 -0.71007232 -0.62987494 0.46673308 -235.42844 0 716400 -235.42844 -235.42844 0.021639642 -0.01248915 -0.12965175 0.20705983 -235.42844 0 716500 -235.42844 -235.42844 0.0027830187 -0.056572702 0.0062489014 0.058672857 -235.42844 0 716600 -235.42844 -235.42844 0.0095207636 0.0092141373 0.011927213 0.007420941 -235.42844 0 716700 -235.42844 -235.42844 5.0945432e-05 6.0920455e-05 4.572714e-05 4.61887e-05 -235.42844 0 716800 -235.42844 -235.42844 5.7108713e-08 6.8567587e-08 1.9293587e-07 -9.0177315e-08 -235.42844 0 716859 -235.42844 -235.42844 3.4636672e-08 1.5313903e-08 3.4628019e-08 5.3968094e-08 -235.42844 0 Loop time of 0.527796 on 1 procs for 705 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427737405 -235.428441174 -235.428441174 Force two-norm initial, final = 0.24549 1.42593e-10 Force max component initial, final = 0.205465 1.15637e-10 Final line search alpha, max atom move = 1 1.15637e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36485 | 0.36485 | 0.36485 | 0.0 | 69.13 Neigh | 0.030504 | 0.030504 | 0.030504 | 0.0 | 5.78 Comm | 0.032891 | 0.032891 | 0.032891 | 0.0 | 6.23 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.13 Other | | 0.09876 | | | 18.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 76 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 : 716859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716859 -235.43853 -235.43853 58.073012 18.93512 94.68181 60.602106 -235.43853 0 716900 -235.43863 -235.43863 -5.5365456 -5.076439 -8.6436597 -2.8895381 -235.43863 0 717000 -235.43864 -235.43864 0.12816726 0.018808821 0.23738445 0.12830852 -235.43864 0 717100 -235.43864 -235.43864 0.089122074 0.18245352 -0.02806425 0.11297695 -235.43864 0 717200 -235.43864 -235.43864 0.026131146 0.042213869 0.0040251355 0.032154433 -235.43864 0 717300 -235.43864 -235.43864 2.4807792e-08 4.1882589e-05 -6.2391578e-05 2.0583412e-05 -235.43864 0 717344 -235.43864 -235.43864 1.2173119e-06 -2.0545811e-05 1.4289518e-05 9.9082285e-06 -235.43864 0 Loop time of 0.194807 on 1 procs for 485 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 = -235.438530354 -235.438636226 -235.438636226 Force two-norm initial, final = 0.244627 5.79844e-08 Force max component initial, final = 0.202803 4.40242e-08 Final line search alpha, max atom move = 1 4.40242e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14847 | 0.14847 | 0.14847 | 0.0 | 76.21 Neigh | 0.0088584 | 0.0088584 | 0.0088584 | 0.0 | 4.55 Comm | 0.0085831 | 0.0085831 | 0.0085831 | 0.0 | 4.41 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.06 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.25 Other | | 0.02831 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717344 -235.43479 -235.43479 118.38789 49.366299 110.70554 195.09182 -235.43479 0 717400 -235.43628 -235.43628 -0.77999614 -0.22080221 -11.34455 9.2253633 -235.43628 0 717500 -235.43632 -235.43632 0.23471565 -1.3292579 -1.0406288 3.0740336 -235.43632 0 717600 -235.43633 -235.43633 0.20289556 0.2645597 0.14223721 0.20188976 -235.43633 0 717700 -235.43633 -235.43633 -0.022020936 -0.012576497 -0.013411323 -0.040074988 -235.43633 0 717778 -235.43633 -235.43633 0.0091092912 0.0090306856 0.006969674 0.011327514 -235.43633 0 Loop time of 0.241408 on 1 procs for 434 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.434793616 -235.436330507 -235.436330507 Force two-norm initial, final = 0.498624 3.45898e-05 Force max component initial, final = 0.417926 2.42626e-05 Final line search alpha, max atom move = 1 2.42626e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.164 | 0.164 | 0.164 | 0.0 | 67.94 Neigh | 0.020824 | 0.020824 | 0.020824 | 0.0 | 8.63 Comm | 0.0088391 | 0.0088391 | 0.0088391 | 0.0 | 3.66 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.17 Other | | 0.04726 | | | 19.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 717778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717778 -235.42744 -235.42744 144.14955 66.11142 111.43512 254.90211 -235.42744 0 717800 -235.42968 -235.42968 13.431135 7.8488195 8.5284364 23.91615 -235.42968 0 717900 -235.4298 -235.4298 -10.594848 -14.372357 -14.026744 -3.3854431 -235.4298 0 718000 -235.42987 -235.42987 -2.0504178 0.22496572 0.034230107 -6.4104492 -235.42987 0 718100 -235.42991 -235.42991 5.2474185 4.1329944 4.2189052 7.3903557 -235.42991 0 718200 -235.43007 -235.43007 -0.74858623 -1.0697263 -0.93847958 -0.23755282 -235.43007 0 718300 -235.43008 -235.43008 -0.69683499 -1.3928877 -0.49405281 -0.20356442 -235.43008 0 718400 -235.43008 -235.43008 -0.0055625608 -0.0024397077 0.0089371176 -0.023185092 -235.43008 0 718500 -235.43008 -235.43008 -0.029044344 -0.035001942 -0.023516774 -0.028614315 -235.43008 0 718597 -235.43008 -235.43008 0.0030991971 0.0024596689 0.0041868292 0.0026510931 -235.43008 0 Loop time of 0.492942 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427436894 -235.43007581 -235.43007581 Force two-norm initial, final = 0.622551 1.18873e-05 Force max component initial, final = 0.546171 8.97305e-06 Final line search alpha, max atom move = 1 8.97305e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24313 | 0.24313 | 0.24313 | 0.0 | 49.32 Neigh | 0.17215 | 0.17215 | 0.17215 | 0.0 | 34.92 Comm | 0.028668 | 0.028668 | 0.028668 | 0.0 | 5.82 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.16 Other | | 0.0481 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 741 Dangerous builds = 719 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718597 -235.41862 -235.41862 111.87074 35.535216 98.784135 201.29286 -235.41862 0 718600 -235.41878 -235.41878 -22.173342 -22.273942 -17.761335 -26.48475 -235.41878 0 718700 -235.42002 -235.42002 0.59334773 -0.96973103 -2.5035003 5.2532745 -235.42002 0 718800 -235.42004 -235.42004 0.45732401 0.15306408 0.68003914 0.5388688 -235.42004 0 718900 -235.42004 -235.42004 0.025662116 -0.0059880792 0.033004024 0.049970403 -235.42004 0 719000 -235.42004 -235.42004 -0.0028884153 -0.0018108569 -0.002128971 -0.004725418 -235.42004 0 719100 -235.42004 -235.42004 -6.2173653e-07 -5.6436954e-06 -3.4286559e-06 7.2071417e-06 -235.42004 0 719171 -235.42004 -235.42004 -1.172807e-06 -9.3127171e-07 -1.3265005e-06 -1.2606488e-06 -235.42004 0 Loop time of 0.235754 on 1 procs for 574 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.418617313 -235.420044185 -235.420044185 Force two-norm initial, final = 0.493825 7.99678e-09 Force max component initial, final = 0.431413 2.84305e-09 Final line search alpha, max atom move = 0.5 1.42153e-09 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16468 | 0.16468 | 0.16468 | 0.0 | 69.85 Neigh | 0.02692 | 0.02692 | 0.02692 | 0.0 | 11.42 Comm | 0.011263 | 0.011263 | 0.011263 | 0.0 | 4.78 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.21 Other | | 0.0323 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 114 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719171 -235.40164 -235.40164 60.298619 -20.516749 75.029134 126.38347 -235.40164 0 719200 -235.402 -235.402 19.978748 26.007894 24.031218 9.8971327 -235.402 0 719300 -235.40214 -235.40214 -6.380726 -5.7763601 -5.897486 -7.4683319 -235.40214 0 719400 -235.4022 -235.4022 -1.8761921 3.2530435 -6.6585 -2.2231198 -235.4022 0 719500 -235.40221 -235.40221 -0.05117023 -0.2608138 0.040292674 0.06701044 -235.40221 0 719600 -235.40221 -235.40221 0.1536203 0.23604871 0.10576826 0.11904393 -235.40221 0 719700 -235.40221 -235.40221 0.01056684 -0.028201833 0.024948965 0.034953388 -235.40221 0 719800 -235.40221 -235.40221 0.017983221 0.027099918 0.0059540006 0.020895745 -235.40221 0 719900 -235.40221 -235.40221 0.00030048427 0.0084474023 -0.0067277009 -0.00081824857 -235.40221 0 719918 -235.40221 -235.40221 0.0017236438 -0.003042144 0.0034304595 0.004782616 -235.40221 0 Loop time of 0.455654 on 1 procs for 747 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.401644922 -235.402209893 -235.402209893 Force two-norm initial, final = 0.322505 2.12261e-05 Force max component initial, final = 0.270917 1.02507e-05 Final line search alpha, max atom move = 1 1.02507e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27566 | 0.27566 | 0.27566 | 0.0 | 60.50 Neigh | 0.073365 | 0.073365 | 0.073365 | 0.0 | 16.10 Comm | 0.053496 | 0.053496 | 0.053496 | 0.0 | 11.74 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.16 Other | | 0.05225 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 325 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719918 -235.37507 -235.37507 29.596543 -55.463205 52.889433 91.363401 -235.37507 0 720000 -235.37545 -235.37545 1.090521 1.0636439 1.2673012 0.94061802 -235.37545 0 720100 -235.37545 -235.37545 -0.15832155 0.26524182 -0.59029747 -0.149909 -235.37545 0 720200 -235.37545 -235.37545 -0.026873425 0.0021529739 -0.0027272264 -0.080046023 -235.37545 0 720300 -235.37545 -235.37545 -0.0099776849 -0.011490092 -0.024558206 0.0061152428 -235.37545 0 720400 -235.37545 -235.37545 -0.00010195652 -3.959749e-05 6.2667432e-05 -0.0003289395 -235.37545 0 720434 -235.37545 -235.37545 -2.6135582e-06 -3.9340723e-06 -6.2691099e-05 5.8784497e-05 -235.37545 0 Loop time of 0.207382 on 1 procs for 516 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.375071198 -235.375450235 -235.375450235 Force two-norm initial, final = 0.259217 2.46849e-07 Force max component initial, final = 0.195867 1.34363e-07 Final line search alpha, max atom move = 1 1.34363e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15641 | 0.15641 | 0.15641 | 0.0 | 75.42 Neigh | 0.0096283 | 0.0096283 | 0.0096283 | 0.0 | 4.64 Comm | 0.0092888 | 0.0092888 | 0.0092888 | 0.0 | 4.48 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.22 Other | | 0.03152 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 39 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 : 720434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720434 -235.34237 -235.34237 21.70467 -54.734946 20.925973 98.922982 -235.34237 0 720500 -235.34289 -235.34289 -0.43289806 -0.18232062 -0.44167887 -0.67469469 -235.34289 0 720600 -235.3429 -235.3429 -0.030953787 -0.069477357 0.26332097 -0.28670497 -235.3429 0 720687 -235.3429 -235.3429 -0.01013923 0.0029505605 -0.021607992 -0.011760257 -235.3429 0 Loop time of 0.099952 on 1 procs for 253 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 = -235.342374474 -235.342900289 -235.342900289 Force two-norm initial, final = 0.252086 5.5572e-05 Force max component initial, final = 0.212084 4.63232e-05 Final line search alpha, max atom move = 1 4.63232e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067399 | 0.067399 | 0.067399 | 0.0 | 67.43 Neigh | 0.015186 | 0.015186 | 0.015186 | 0.0 | 15.19 Comm | 0.0047402 | 0.0047402 | 0.0047402 | 0.0 | 4.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.03 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.21 Other | | 0.01239 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720687 -235.31179 -235.31179 62.012674 12.373289 12.396993 161.26774 -235.31179 0 720700 -235.31289 -235.31289 -4.7330536 -13.443083 -6.924285 6.168207 -235.31289 0 720800 -235.31322 -235.31322 1.6736501 3.7644344 2.967497 -1.7109812 -235.31322 0 720900 -235.31323 -235.31323 0.1347548 0.24881507 0.042953701 0.11249564 -235.31323 0 721000 -235.31323 -235.31323 -0.43184859 -0.37977161 -0.38588756 -0.52988661 -235.31323 0 721100 -235.31323 -235.31323 -0.019448248 -0.026373893 -0.016165691 -0.015805161 -235.31323 0 721200 -235.31323 -235.31323 -0.00078255173 -0.00092102489 -0.00082782458 -0.00059880571 -235.31323 0 721300 -235.31323 -235.31323 -9.0985174e-05 -3.4369767e-05 -7.6752994e-05 -0.00016183276 -235.31323 0 721328 -235.31323 -235.31323 1.0649213e-07 -2.3191459e-06 1.3195341e-06 1.3190881e-06 -235.31323 0 Loop time of 0.403018 on 1 procs for 641 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311788021 -235.313234532 -235.313234532 Force two-norm initial, final = 0.357828 2.22591e-08 Force max component initial, final = 0.345758 4.9724e-09 Final line search alpha, max atom move = 1 4.9724e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29588 | 0.29588 | 0.29588 | 0.0 | 73.42 Neigh | 0.0391 | 0.0391 | 0.0391 | 0.0 | 9.70 Comm | 0.031117 | 0.031117 | 0.031117 | 0.0 | 7.72 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.16 Other | | 0.03615 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 156 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721328 -235.29499 -235.29499 105.54194 97.799605 8.2702214 210.55601 -235.29499 0 721400 -235.29756 -235.29756 -1.6660082 1.6595409 -6.3735873 -0.28397823 -235.29756 0 721500 -235.29763 -235.29763 -2.5727417 0.15082929 -1.9736515 -5.895403 -235.29763 0 721600 -235.29763 -235.29763 0.47958577 0.54754176 0.37111798 0.52009756 -235.29763 0 721700 -235.29763 -235.29763 0.053494219 0.056010728 0.024649537 0.079822391 -235.29763 0 721800 -235.29763 -235.29763 0.001726991 0.004408745 0.005927614 -0.005155386 -235.29763 0 721900 -235.29763 -235.29763 0.0013625356 0.0088092761 -0.001018799 -0.0037028702 -235.29763 0 722000 -235.29763 -235.29763 0.00011401647 -0.00033546533 8.3373237e-05 0.0005941415 -235.29763 0 722059 -235.29763 -235.29763 -1.120268e-05 -4.7654635e-05 8.2903381e-05 -6.8856787e-05 -235.29763 0 Loop time of 0.471188 on 1 procs for 731 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.294994632 -235.297633122 -235.297633122 Force two-norm initial, final = 0.509699 5.36774e-07 Force max component initial, final = 0.451491 1.77945e-07 Final line search alpha, max atom move = 0.5 8.89725e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35617 | 0.35617 | 0.35617 | 0.0 | 75.59 Neigh | 0.05385 | 0.05385 | 0.05385 | 0.0 | 11.43 Comm | 0.012839 | 0.012839 | 0.012839 | 0.0 | 2.72 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.13 Other | | 0.04757 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 158 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 : 722059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722059 -235.29484 -235.29484 42.063774 40.416032 0.69822353 85.077066 -235.29484 0 722100 -235.2952 -235.2952 -0.84842018 -0.39697537 -0.49719535 -1.6510898 -235.2952 0 722200 -235.29522 -235.29522 0.5762758 0.36135164 0.63416928 0.73330648 -235.29522 0 722300 -235.29522 -235.29522 -0.30213066 -0.34673422 -0.28173581 -0.27792195 -235.29522 0 722400 -235.29522 -235.29522 0.001977702 -0.0055026795 -0.0031236404 0.014559426 -235.29522 0 722500 -235.29522 -235.29522 -1.0515804e-06 0.00076994558 0.00010484485 -0.00087794517 -235.29522 0 722553 -235.29522 -235.29522 1.9338376e-06 3.7923249e-05 -2.1156177e-05 -1.0965559e-05 -235.29522 0 Loop time of 0.195042 on 1 procs for 494 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.294841755 -235.295216013 -235.295216013 Force two-norm initial, final = 0.206771 2.72512e-07 Force max component initial, final = 0.182473 8.13297e-08 Final line search alpha, max atom move = 1 8.13297e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14351 | 0.14351 | 0.14351 | 0.0 | 73.58 Neigh | 0.0145 | 0.0145 | 0.0145 | 0.0 | 7.43 Comm | 0.0089099 | 0.0089099 | 0.0089099 | 0.0 | 4.57 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.05 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.25 Other | | 0.02754 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722553 -235.29508 -235.29508 0.43953748 -1.0131508 -0.15234342 2.4841066 -235.29508 0 722600 -235.29508 -235.29508 -0.035762466 -0.037376453 -0.038388131 -0.031522813 -235.29508 0 722700 -235.29508 -235.29508 -0.00011138108 -0.0020399535 -4.4317678e-05 0.0017501279 -235.29508 0 722800 -235.29508 -235.29508 -6.4907494e-06 -0.00011538556 -1.6598054e-05 0.00011251136 -235.29508 0 722900 -235.29508 -235.29508 -0.00067496996 -0.00058864353 -0.00081954461 -0.00061672174 -235.29508 0 722944 -235.29508 -235.29508 -5.7013034e-10 8.456253e-08 -5.4969678e-08 -3.1303243e-08 -235.29508 0 Loop time of 0.131554 on 1 procs for 391 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.2950818 -235.295082188 -235.295082188 Force two-norm initial, final = 0.0059392 4.42274e-09 Force max component initial, final = 0.00532829 1.39332e-09 Final line search alpha, max atom move = 0.5 6.9666e-10 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10537 | 0.10537 | 0.10537 | 0.0 | 80.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056491 | 0.0056491 | 0.0056491 | 0.0 | 4.29 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.05 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.26 Other | | 0.02012 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 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 : 722944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722944 -235.29635 -235.29635 -15.922075 -9.3710708 1.1353571 -39.53051 -235.29635 0 723000 -235.29642 -235.29642 -7.1364906 -10.186791 -9.1465916 -2.0760895 -235.29642 0 723100 -235.29645 -235.29645 0.033365961 -0.12567126 -0.17111216 0.3968813 -235.29645 0 723200 -235.29645 -235.29645 -0.28908767 -0.06922664 -0.36547001 -0.43256637 -235.29645 0 723300 -235.29645 -235.29645 -0.052237169 -0.074524928 -0.0076702702 -0.074516309 -235.29645 0 723400 -235.29645 -235.29645 -0.028588996 0.01922585 -0.045768111 -0.059224728 -235.29645 0 723500 -235.29645 -235.29645 -0.061912908 -0.098178793 -0.049744795 -0.037815135 -235.29645 0 723600 -235.29645 -235.29645 -0.021734671 -0.0091108375 -0.032033067 -0.024060109 -235.29645 0 723700 -235.29645 -235.29645 0.000744285 0.00070665648 0.00067543742 0.00085076109 -235.29645 0 723770 -235.29645 -235.29645 -4.4544037e-05 4.904138e-06 -2.2149495e-05 -0.00011638675 -235.29645 0 Loop time of 0.339344 on 1 procs for 826 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.296352428 -235.296451264 -235.296451264 Force two-norm initial, final = 0.0897234 3.01157e-07 Force max component initial, final = 0.0847911 2.4966e-07 Final line search alpha, max atom move = 1 2.4966e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24093 | 0.24093 | 0.24093 | 0.0 | 71.00 Neigh | 0.040989 | 0.040989 | 0.040989 | 0.0 | 12.08 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 4.56 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.21 Other | | 0.04109 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 202 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723770 -235.30587 -235.30587 -93.19639 -94.529279 -0.62323926 -184.43665 -235.30587 0 723800 -235.30674 -235.30674 -14.289881 8.5620014 -1.5353845 -49.896259 -235.30674 0 723900 -235.30776 -235.30776 26.396023 20.380393 23.383688 35.423989 -235.30776 0 724000 -235.30795 -235.30795 -7.7409716 -9.5085912 -8.5599999 -5.1543239 -235.30795 0 724100 -235.30809 -235.30809 1.727717 2.8052959 2.3789005 -0.0010454077 -235.30809 0 724200 -235.30814 -235.30814 -0.17197686 0.91888504 -0.54701439 -0.88780123 -235.30814 0 724300 -235.30814 -235.30814 0.17180889 0.16592793 0.33874612 0.010752609 -235.30814 0 724381 -235.30814 -235.30814 0.01649411 0.01916236 0.015778093 0.014541877 -235.30814 0 Loop time of 0.375953 on 1 procs for 611 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.305871428 -235.308137908 -235.308137908 Force two-norm initial, final = 0.454608 6.49086e-05 Force max component initial, final = 0.395595 4.1116e-05 Final line search alpha, max atom move = 1 4.1116e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17952 | 0.17952 | 0.17952 | 0.0 | 47.75 Neigh | 0.14065 | 0.14065 | 0.14065 | 0.0 | 37.41 Comm | 0.021366 | 0.021366 | 0.021366 | 0.0 | 5.68 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.14 Other | | 0.03379 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 572 Dangerous builds = 507 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724381 -235.33356 -235.33356 -79.176191 -46.759716 -5.1391035 -185.62975 -235.33356 0 724400 -235.33421 -235.33421 41.221434 60.195451 50.695975 12.772875 -235.33421 0 724500 -235.33528 -235.33528 -12.691614 -12.556884 -12.471235 -13.046722 -235.33528 0 724600 -235.33539 -235.33539 -1.3772153 -6.5005387 -3.8094083 6.1783011 -235.33539 0 724700 -235.33548 -235.33548 -0.79358317 -0.031350172 1.0760633 -3.4254627 -235.33548 0 724800 -235.33552 -235.33552 -1.0801082 0.88987519 -0.091855615 -4.0383441 -235.33552 0 724900 -235.33552 -235.33552 -0.24263319 -0.038980318 -0.37124622 -0.31767304 -235.33552 0 725000 -235.33552 -235.33552 0.0094549972 -0.026398163 -0.001719997 0.056483152 -235.33552 0 725100 -235.33552 -235.33552 -0.0060575383 -0.0060851572 -0.0058915574 -0.0061959002 -235.33552 0 725136 -235.33552 -235.33552 4.4571338e-07 -1.0770879e-05 -8.6795384e-06 2.0787558e-05 -235.33552 0 Loop time of 0.37147 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.333559897 -235.335516854 -235.335516854 Force two-norm initial, final = 0.421996 3.35209e-07 Force max component initial, final = 0.398062 7.95947e-08 Final line search alpha, max atom move = 0.5 3.97974e-08 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19731 | 0.19731 | 0.19731 | 0.0 | 53.12 Neigh | 0.11362 | 0.11362 | 0.11362 | 0.0 | 30.59 Comm | 0.021212 | 0.021212 | 0.021212 | 0.0 | 5.71 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.04 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.19 Other | | 0.0385 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 538 Dangerous builds = 462 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725136 -235.3677 -235.3677 -29.545019 37.911802 -13.752304 -112.79455 -235.3677 0 725200 -235.36825 -235.36825 8.8667627 2.6867853 5.3790167 18.534486 -235.36825 0 725300 -235.36835 -235.36835 -0.81153834 -2.521267 -1.7284392 1.8150912 -235.36835 0 725400 -235.36837 -235.36837 2.5147316 2.8699462 1.862262 2.8119865 -235.36837 0 725500 -235.36837 -235.36837 0.00321817 -0.25027713 0.12487343 0.13505822 -235.36837 0 725600 -235.36837 -235.36837 -0.013112401 -0.024770271 -0.065699583 0.051132651 -235.36837 0 725700 -235.36837 -235.36837 -0.0049220287 -0.0054766189 -0.015915923 0.0066264555 -235.36837 0 725800 -235.36837 -235.36837 -0.008991791 -0.0024549184 -0.013143102 -0.011377353 -235.36837 0 725900 -235.36837 -235.36837 -0.016615482 -0.02003741 -0.010157979 -0.019651056 -235.36837 0 725953 -235.36837 -235.36837 -0.0025382254 -0.0025556231 -0.0026010497 -0.0024580034 -235.36837 0 Loop time of 0.434891 on 1 procs for 817 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.367700327 -235.368373137 -235.368373137 Force two-norm initial, final = 0.263977 9.71883e-06 Force max component initial, final = 0.241835 5.57659e-06 Final line search alpha, max atom move = 1 5.57659e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2785 | 0.2785 | 0.2785 | 0.0 | 64.04 Neigh | 0.071138 | 0.071138 | 0.071138 | 0.0 | 16.36 Comm | 0.017871 | 0.017871 | 0.017871 | 0.0 | 4.11 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.15 Other | | 0.06659 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 312 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725953 -235.39652 -235.39652 -28.359144 52.610642 -47.38237 -90.305705 -235.39652 0 726000 -235.39689 -235.39689 -5.0824106 0.54386524 -1.2406652 -14.550432 -235.39689 0 726100 -235.3969 -235.3969 -0.6288429 -0.78741965 -0.26627824 -0.8328308 -235.3969 0 726200 -235.3969 -235.3969 -0.043057897 -0.13801532 -0.07098351 0.079825137 -235.3969 0 726300 -235.3969 -235.3969 -0.11803099 -0.064187377 -0.24733171 -0.042573881 -235.3969 0 726400 -235.3969 -235.3969 -0.013324976 -0.033452384 -0.017447904 0.010925359 -235.3969 0 726500 -235.3969 -235.3969 -0.010849697 -0.01825838 -0.011915426 -0.0023752842 -235.3969 0 726600 -235.3969 -235.3969 -0.008349164 -0.012146424 -0.0086741688 -0.0042268993 -235.3969 0 726700 -235.3969 -235.3969 0.00027710607 0.0004726061 -0.00010786105 0.00046657317 -235.3969 0 726746 -235.3969 -235.3969 -8.3808687e-07 4.6684388e-06 -3.8701525e-06 -3.3125469e-06 -235.3969 0 Loop time of 0.325633 on 1 procs for 793 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.396520695 -235.396903248 -235.396903248 Force two-norm initial, final = 0.249754 9.07739e-08 Force max component initial, final = 0.193611 3.87677e-08 Final line search alpha, max atom move = 0.5 1.93838e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2505 | 0.2505 | 0.2505 | 0.0 | 76.93 Neigh | 0.022276 | 0.022276 | 0.022276 | 0.0 | 6.84 Comm | 0.013126 | 0.013126 | 0.013126 | 0.0 | 4.03 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.21 Other | | 0.03893 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 92 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 : 726746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726746 -235.41636 -235.41636 -48.238868 30.459502 -68.768558 -106.40755 -235.41636 0 726800 -235.41679 -235.41679 6.1361566 5.2777064 5.2789403 7.8518231 -235.41679 0 726900 -235.4168 -235.4168 -0.82133224 -3.5829456 2.2178729 -1.098924 -235.4168 0 727000 -235.41681 -235.41681 -0.088223606 -0.19264895 -0.25056507 0.17854321 -235.41681 0 727100 -235.41681 -235.41681 0.49254534 0.44374751 0.65949538 0.37439314 -235.41681 0 727200 -235.41681 -235.41681 0.023785627 0.036516503 0.010411553 0.024428824 -235.41681 0 727300 -235.41681 -235.41681 0.045310756 0.050253314 0.029866034 0.055812921 -235.41681 0 727400 -235.41681 -235.41681 0.033982212 0.02010099 0.04046824 0.041377408 -235.41681 0 727500 -235.41681 -235.41681 -0.052401481 -0.080556146 -0.037797947 -0.038850351 -235.41681 0 727600 -235.41681 -235.41681 -0.0063085316 -0.0052490294 0.0023338543 -0.01601042 -235.41681 0 727661 -235.41681 -235.41681 0.011466798 0.0084137687 0.012063672 0.013922954 -235.41681 0 Loop time of 0.358727 on 1 procs for 915 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.416356109 -235.416805592 -235.416805592 Force two-norm initial, final = 0.282877 5.12358e-05 Force max component initial, final = 0.228123 2.98532e-05 Final line search alpha, max atom move = 1 2.98532e-05 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27662 | 0.27662 | 0.27662 | 0.0 | 77.11 Neigh | 0.018508 | 0.018508 | 0.018508 | 0.0 | 5.16 Comm | 0.014436 | 0.014436 | 0.014436 | 0.0 | 4.02 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.04 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.21 Other | | 0.04826 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 86 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 : 727661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727661 -235.42729 -235.42729 -90.779772 -20.465318 -90.558027 -161.31597 -235.42729 0 727700 -235.42818 -235.42818 -6.1421777 -7.846011 -7.6757427 -2.9047795 -235.42818 0 727800 -235.42829 -235.42829 -14.725069 -13.674961 -17.567327 -12.932918 -235.42829 0 727900 -235.42831 -235.42831 0.026000285 0.55361404 -0.37290039 -0.10271279 -235.42831 0 728000 -235.42831 -235.42831 0.20946192 0.22270131 0.27600203 0.12968242 -235.42831 0 728100 -235.42831 -235.42831 -0.035067805 -0.045207968 -0.028608181 -0.031387265 -235.42831 0 728200 -235.42831 -235.42831 -0.011928824 -0.03540569 0.014263318 -0.014644099 -235.42831 0 728300 -235.42831 -235.42831 -0.02962149 -0.025713683 -0.032922178 -0.03022861 -235.42831 0 728400 -235.42831 -235.42831 -0.0068995805 -0.015514477 -0.0014514655 -0.0037327994 -235.42831 0 728500 -235.42831 -235.42831 -0.00097249343 -0.0030190062 0.00013563355 -3.4107594e-05 -235.42831 0 728600 -235.42831 -235.42831 -0.00080184465 -0.00097410744 -0.00077654874 -0.00065487777 -235.42831 0 728700 -235.42831 -235.42831 -5.4290392e-06 -5.1547061e-05 8.9608044e-06 2.6299139e-05 -235.42831 0 728800 -235.42831 -235.42831 -1.0990207e-06 -1.408058e-06 -1.4110714e-06 -4.7793281e-07 -235.42831 0 728900 -235.42831 -235.42831 -9.306826e-11 -1.1800524e-09 1.7006881e-09 -7.9984046e-10 -235.42831 0 728972 -235.42831 -235.42831 -8.4147394e-10 1.468609e-09 1.8032522e-11 -4.0110634e-09 -235.42831 0 Loop time of 0.474624 on 1 procs for 1311 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.42729245 -235.428306143 -235.428306143 Force two-norm initial, final = 0.404264 1.01621e-11 Force max component initial, final = 0.34581 8.59957e-12 Final line search alpha, max atom move = 1 8.59957e-12 Iterations, force evaluations = 1311 2621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34254 | 0.34254 | 0.34254 | 0.0 | 72.17 Neigh | 0.043923 | 0.043923 | 0.043923 | 0.0 | 9.25 Comm | 0.022471 | 0.022471 | 0.022471 | 0.0 | 4.73 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.05 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.25 Other | | 0.0643 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 238 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728972 -235.43296 -235.43296 -128.12023 -59.926298 -105.86492 -218.56947 -235.43296 0 729000 -235.4349 -235.4349 12.393763 7.9030905 14.894824 14.383375 -235.4349 0 729100 -235.43508 -235.43508 2.3926014 5.5536277 5.5181843 -3.8940079 -235.43508 0 729200 -235.43509 -235.43509 0.30248805 0.25373645 0.29331088 0.36041681 -235.43509 0 729300 -235.4351 -235.4351 0.024076942 0.0028341599 0.15887242 -0.089475753 -235.4351 0 729400 -235.4351 -235.4351 -0.0030379939 -0.00024271576 -0.0092386287 0.00036736263 -235.4351 0 729500 -235.4351 -235.4351 -6.9366536e-05 -4.6889865e-05 -0.00015530621 -5.9035327e-06 -235.4351 0 729588 -235.4351 -235.4351 -4.2257608e-06 -1.5980993e-06 -2.1255602e-06 -8.9536228e-06 -235.4351 0 Loop time of 0.221732 on 1 procs for 616 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 = -235.432959664 -235.435095233 -235.435095233 Force two-norm initial, final = 0.543681 2.02628e-08 Force max component initial, final = 0.468464 1.91943e-08 Final line search alpha, max atom move = 1 1.91943e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15632 | 0.15632 | 0.15632 | 0.0 | 70.50 Neigh | 0.024332 | 0.024332 | 0.024332 | 0.0 | 10.97 Comm | 0.010886 | 0.010886 | 0.010886 | 0.0 | 4.91 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.24 Other | | 0.02956 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729588 -235.43683 -235.43683 -133.24673 -68.051856 -111.29682 -220.39151 -235.43683 0 729600 -235.43853 -235.43853 20.5143 16.319003 9.0799557 36.14394 -235.43853 0 729700 -235.43885 -235.43885 2.7997523 2.6648666 2.8825584 2.851832 -235.43885 0 729800 -235.43888 -235.43888 0.1686299 0.13270546 -0.031549981 0.40473423 -235.43888 0 729900 -235.43888 -235.43888 -0.022853964 -0.17386253 -0.11214589 0.21744653 -235.43888 0 730000 -235.43888 -235.43888 -0.072499578 -0.038697284 -0.067801574 -0.11099988 -235.43888 0 730100 -235.43888 -235.43888 -0.017186673 -0.009851727 -0.015779386 -0.025928907 -235.43888 0 730200 -235.43888 -235.43888 -0.0041376225 0.0026357151 -0.0053316801 -0.0097169026 -235.43888 0 730300 -235.43888 -235.43888 -0.02207437 -0.052868551 0.051315506 -0.064670064 -235.43888 0 730400 -235.43888 -235.43888 -0.027692265 -0.022280136 -0.0524395 -0.0083571576 -235.43888 0 730418 -235.43888 -235.43888 -0.001077112 -0.00063221749 -0.0015877063 -0.001011412 -235.43888 0 Loop time of 0.422941 on 1 procs for 830 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.436832596 -235.438877313 -235.438877313 Force two-norm initial, final = 0.556279 1.17774e-05 Force max component initial, final = 0.472254 3.40164e-06 Final line search alpha, max atom move = 1 3.40164e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30361 | 0.30361 | 0.30361 | 0.0 | 71.79 Neigh | 0.0342 | 0.0342 | 0.0342 | 0.0 | 8.09 Comm | 0.027121 | 0.027121 | 0.027121 | 0.0 | 6.41 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.04 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.17 Other | | 0.05713 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 168 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 : 730418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730418 -235.43192 -235.43192 -74.446708 -28.500124 -99.569479 -95.270521 -235.43192 0 730500 -235.43219 -235.43219 -0.25666291 -0.80761943 -0.24574413 0.28337483 -235.43219 0 730600 -235.43219 -235.43219 0.001967428 0.011151586 0.018832962 -0.024082264 -235.43219 0 730700 -235.43219 -235.43219 -0.02510523 -0.0023857235 -0.024864738 -0.04806523 -235.43219 0 730800 -235.43219 -235.43219 0.078397026 0.047373495 0.086110318 0.10170727 -235.43219 0 730900 -235.43219 -235.43219 0.010283152 0.029453762 0.014848004 -0.013452309 -235.43219 0 731000 -235.43219 -235.43219 0.0094658672 0.010399098 0.010031128 0.0079673754 -235.43219 0 731047 -235.43219 -235.43219 -0.00026736044 8.3216159e-05 0.00092541732 -0.0018107148 -235.43219 0 Loop time of 0.43177 on 1 procs for 629 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.431923705 -235.432191739 -235.432191739 Force two-norm initial, final = 0.303015 5.90371e-06 Force max component initial, final = 0.213307 3.87883e-06 Final line search alpha, max atom move = 1 3.87883e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3489 | 0.3489 | 0.3489 | 0.0 | 80.81 Neigh | 0.020573 | 0.020573 | 0.020573 | 0.0 | 4.76 Comm | 0.010155 | 0.010155 | 0.010155 | 0.0 | 2.35 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.12 Other | | 0.05152 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731047 -235.40837 -235.40837 -2.2354884 5.3127223 -70.047055 58.027868 -235.40837 0 731100 -235.40873 -235.40873 -0.26627845 -0.42880397 -0.18078357 -0.18924779 -235.40873 0 731200 -235.40873 -235.40873 0.19804321 0.25069415 0.1043846 0.23905089 -235.40873 0 731300 -235.40873 -235.40873 0.0093584182 0.01851534 0.0031712447 0.0063886697 -235.40873 0 731400 -235.40873 -235.40873 0.017502565 0.11973778 -0.0026809586 -0.06454913 -235.40873 0 731497 -235.40873 -235.40873 0.000571406 0.00058808575 0.00022370547 0.00090242679 -235.40873 0 Loop time of 0.232891 on 1 procs for 450 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.40837144 -235.408728959 -235.408728959 Force two-norm initial, final = 0.199948 2.37821e-06 Force max component initial, final = 0.15004 1.9324e-06 Final line search alpha, max atom move = 1 1.9324e-06 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17298 | 0.17298 | 0.17298 | 0.0 | 74.27 Neigh | 0.0084219 | 0.0084219 | 0.0084219 | 0.0 | 3.62 Comm | 0.0071602 | 0.0071602 | 0.0071602 | 0.0 | 3.07 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.16 Other | | 0.0439 | | | 18.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 731497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731497 -235.36865 -235.36865 87.519177 44.94731 -13.751267 231.36149 -235.36865 0 731500 -235.36912 -235.36912 -215.32637 -200.59255 -185.76096 -259.6256 -235.36912 0 731600 -235.37171 -235.37171 1.4118535 0.049053863 4.9016972 -0.71519065 -235.37171 0 731700 -235.37174 -235.37174 -0.020755295 -0.017542001 -0.048042657 0.0033187735 -235.37174 0 731800 -235.37174 -235.37174 -0.016283065 -0.048864346 0.018156363 -0.018141213 -235.37174 0 731900 -235.37175 -235.37175 -0.048752536 -0.031367291 -0.075138277 -0.039752039 -235.37175 0 732000 -235.37175 -235.37175 -0.072939619 -0.15652891 -0.011330889 -0.050959056 -235.37175 0 732100 -235.37175 -235.37175 -0.01246286 -0.040281383 -0.013094008 0.01598681 -235.37175 0 732143 -235.37175 -235.37175 0.0021687435 0.0028700546 0.0020053734 0.0016308026 -235.37175 0 Loop time of 0.257279 on 1 procs for 646 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.368649179 -235.371745037 -235.371745037 Force two-norm initial, final = 0.519875 1.09527e-05 Force max component initial, final = 0.495555 6.14924e-06 Final line search alpha, max atom move = 1 6.14924e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16689 | 0.16689 | 0.16689 | 0.0 | 64.87 Neigh | 0.044375 | 0.044375 | 0.044375 | 0.0 | 17.25 Comm | 0.013317 | 0.013317 | 0.013317 | 0.0 | 5.18 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.05 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.20 Other | | 0.03204 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 196 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732143 -235.32698 -235.32698 196.23804 103.10086 88.084393 397.52888 -235.32698 0 732200 -235.3341 -235.3341 -3.8245239 -2.4776343 -0.74658948 -8.249348 -235.3341 0 732300 -235.33419 -235.33419 7.446469 6.0476494 4.5231427 11.768615 -235.33419 0 732400 -235.33449 -235.33449 -24.682574 -21.541404 -28.175905 -24.330413 -235.33449 0 732500 -235.33455 -235.33455 1.4818656 1.6958 0.81284764 1.9369491 -235.33455 0 732600 -235.33457 -235.33457 0.015256593 0.038959958 0.02205879 -0.015248968 -235.33457 0 732700 -235.33457 -235.33457 -0.0032162121 -0.0054268413 -0.003472152 -0.00074964306 -235.33457 0 732800 -235.33457 -235.33457 -0.018490422 -0.027691317 0.0047703833 -0.032550332 -235.33457 0 732888 -235.33457 -235.33457 2.2399199e-06 -3.5857506e-05 2.8951274e-05 1.3625991e-05 -235.33457 0 Loop time of 0.464411 on 1 procs for 745 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.326983665 -235.334567348 -235.334567348 Force two-norm initial, final = 0.916953 5.1596e-07 Force max component initial, final = 0.851625 1.32992e-07 Final line search alpha, max atom move = 0.5 6.64962e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26007 | 0.26007 | 0.26007 | 0.0 | 56.00 Neigh | 0.10976 | 0.10976 | 0.10976 | 0.0 | 23.63 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 4.66 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.14 Other | | 0.07213 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 478 Dangerous builds = 402 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732888 -235.29706 -235.29706 238.59047 115.01462 160.81187 439.94492 -235.29706 0 732900 -235.30315 -235.30315 -76.497038 -108.59942 -154.76108 33.86939 -235.30315 0 733000 -235.30406 -235.30406 -3.027637 0.72173247 3.0755527 -12.880196 -235.30406 0 733100 -235.30418 -235.30418 13.23524 10.59872 9.082632 20.024367 -235.30418 0 733200 -235.30426 -235.30426 -7.7768482 -9.3529326 -10.447632 -3.5299798 -235.30426 0 733300 -235.30464 -235.30464 -3.3944309 -9.2845976 0.20427243 -1.1029674 -235.30464 0 733400 -235.3047 -235.3047 -0.1231754 -0.070887123 -0.039623947 -0.25901512 -235.3047 0 733500 -235.30471 -235.30471 0.13834861 0.72735681 -0.41366975 0.10135877 -235.30471 0 733600 -235.30471 -235.30471 0.19846338 0.38855306 0.36113391 -0.15429684 -235.30471 0 733700 -235.30471 -235.30471 0.0027456537 -0.022153768 0.016852321 0.013538408 -235.30471 0 733800 -235.30471 -235.30471 0.023992596 0.051286887 0.0038538294 0.01683707 -235.30471 0 733900 -235.30471 -235.30471 0.0062530297 0.0033075373 0.0081599168 0.007291635 -235.30471 0 734000 -235.30471 -235.30471 0.0016080855 0.0035821734 0.00052659188 0.00071549116 -235.30471 0 734095 -235.30471 -235.30471 0.00010755039 0.0001010775 0.00011886953 0.00010270413 -235.30471 0 Loop time of 0.660953 on 1 procs for 1207 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.297058629 -235.304709781 -235.304709781 Force two-norm initial, final = 1.04854 4.00739e-07 Force max component initial, final = 0.942955 2.54858e-07 Final line search alpha, max atom move = 1 2.54858e-07 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38464 | 0.38464 | 0.38464 | 0.0 | 58.19 Neigh | 0.16084 | 0.16084 | 0.16084 | 0.0 | 24.33 Comm | 0.033373 | 0.033373 | 0.033373 | 0.0 | 5.05 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.17 Other | | 0.08077 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 722 Dangerous builds = 647 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734095 -235.27436 -235.27436 230.09913 116.72861 173.5705 399.99827 -235.27436 0 734100 -235.27561 -235.27561 -207.66026 -44.030079 -226.1685 -352.78219 -235.27561 0 734200 -235.27873 -235.27873 -2.6913273 -0.39830444 0.25000873 -7.9256861 -235.27873 0 734300 -235.27894 -235.27894 -1.066608 -1.0242438 -0.61662444 -1.5589558 -235.27894 0 734400 -235.27897 -235.27897 -0.091394112 -0.2574214 -0.11376062 0.096999689 -235.27897 0 734500 -235.27897 -235.27897 -0.11234023 -0.082940724 -0.053066951 -0.201013 -235.27897 0 734600 -235.27897 -235.27897 0.0084935075 -0.0065951699 0.02816375 0.0039119429 -235.27897 0 734700 -235.27897 -235.27897 0.0024951126 0.003659882 0.0021033178 0.0017221381 -235.27897 0 734757 -235.27897 -235.27897 -0.0028954521 -0.0021757599 -0.0032703571 -0.0032402392 -235.27897 0 Loop time of 0.633317 on 1 procs for 662 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.274363153 -235.278965962 -235.278965962 Force two-norm initial, final = 0.978626 1.25598e-05 Force max component initial, final = 0.857801 7.01466e-06 Final line search alpha, max atom move = 1 7.01466e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38204 | 0.38204 | 0.38204 | 0.0 | 60.32 Neigh | 0.13434 | 0.13434 | 0.13434 | 0.0 | 21.21 Comm | 0.056835 | 0.056835 | 0.056835 | 0.0 | 8.97 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.10 Other | | 0.05932 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 297 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734757 -235.24704 -235.24704 189.87856 94.27011 143.49263 331.87295 -235.24704 0 734800 -235.24942 -235.24942 4.5700139 4.4290615 4.47123 4.8097503 -235.24942 0 734900 -235.24953 -235.24953 0.67556762 -1.7313788 2.747168 1.0109136 -235.24953 0 735000 -235.24954 -235.24954 -0.16703398 -0.41227355 0.036630707 -0.12545909 -235.24954 0 735100 -235.24954 -235.24954 -0.28869148 -0.17202639 -0.46226804 -0.23178001 -235.24954 0 735200 -235.24954 -235.24954 -0.19756001 -0.22765485 -0.2598698 -0.10515538 -235.24954 0 735300 -235.24954 -235.24954 0.0039265922 0.013335436 0.02777607 -0.029331729 -235.24954 0 735384 -235.24954 -235.24954 0.027444167 0.024573885 0.024478981 0.033279636 -235.24954 0 Loop time of 0.300076 on 1 procs for 627 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.247043988 -235.249538223 -235.249538223 Force two-norm initial, final = 0.808445 0.000105031 Force max component initial, final = 0.712001 7.13871e-05 Final line search alpha, max atom move = 1 7.13871e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22232 | 0.22232 | 0.22232 | 0.0 | 74.09 Neigh | 0.039167 | 0.039167 | 0.039167 | 0.0 | 13.05 Comm | 0.010612 | 0.010612 | 0.010612 | 0.0 | 3.54 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.16 Other | | 0.02741 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 150 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 : 735384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735384 -235.21504 -235.21504 224.12911 114.7861 164.12407 393.47716 -235.21504 0 735400 -235.21821 -235.21821 -15.797514 24.242014 -68.799228 -2.8353278 -235.21821 0 735500 -235.21848 -235.21848 5.9833454 4.1601109 4.2837527 9.5061726 -235.21848 0 735600 -235.21855 -235.21855 -21.710856 -24.38943 -24.30471 -16.438428 -235.21855 0 735700 -235.21874 -235.21874 -1.5468912 -1.4845228 -1.8648577 -1.291293 -235.21874 0 735800 -235.21876 -235.21876 -0.46402621 -0.54101108 -0.45648486 -0.3945827 -235.21876 0 735900 -235.21876 -235.21876 -0.064628819 -0.074958038 -0.061967774 -0.056960645 -235.21876 0 736000 -235.21876 -235.21876 -0.0040497209 0.0032938107 -0.01061414 -0.0048288332 -235.21876 0 736100 -235.21876 -235.21876 -0.00065131738 -0.00029750068 -0.0020482594 0.00039180795 -235.21876 0 736175 -235.21876 -235.21876 0.00036822243 0.0030858974 -0.0011294685 -0.00085176164 -235.21876 0 Loop time of 0.363569 on 1 procs for 791 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 = -235.215040105 -235.218756791 -235.218756791 Force two-norm initial, final = 0.956105 7.46326e-06 Force max component initial, final = 0.84443 6.62678e-06 Final line search alpha, max atom move = 1 6.62678e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20238 | 0.20238 | 0.20238 | 0.0 | 55.67 Neigh | 0.10161 | 0.10161 | 0.10161 | 0.0 | 27.95 Comm | 0.020307 | 0.020307 | 0.020307 | 0.0 | 5.59 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.17 Other | | 0.03851 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 480 Dangerous builds = 431 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736175 -235.20959 -235.20959 84.63264 67.42532 45.971076 140.50152 -235.20959 0 736200 -235.21005 -235.21005 -3.1095173 -7.3490887 -6.1044462 4.1249831 -235.21005 0 736300 -235.2101 -235.2101 -0.93963097 -1.3008604 -0.78257861 -0.73545389 -235.2101 0 736400 -235.21011 -235.21011 0.01975983 0.03259673 -0.011249289 0.037932049 -235.21011 0 736500 -235.21011 -235.21011 8.3104691e-05 0.00014150094 0.00010244216 5.3709735e-06 -235.21011 0 736533 -235.21011 -235.21011 2.8643013e-07 -2.5292162e-05 -2.5780427e-05 5.193188e-05 -235.21011 0 Loop time of 0.141203 on 1 procs for 358 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.209585747 -235.210105648 -235.210105648 Force two-norm initial, final = 0.351842 3.04597e-07 Force max component initial, final = 0.301637 1.11485e-07 Final line search alpha, max atom move = 0.5 5.57426e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087003 | 0.087003 | 0.087003 | 0.0 | 61.62 Neigh | 0.01519 | 0.01519 | 0.01519 | 0.0 | 10.76 Comm | 0.02265 | 0.02265 | 0.02265 | 0.0 | 16.04 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.04 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.18 Other | | 0.01604 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736533 -235.1865 -235.1865 317.6571 212.85259 217.50399 522.61472 -235.1865 0 736600 -235.19356 -235.19356 6.9666364 4.8926856 5.0203707 10.986853 -235.19356 0 736700 -235.19384 -235.19384 -2.02266 -1.8305098 -0.94494847 -3.2925216 -235.19384 0 736800 -235.19393 -235.19393 -0.078164023 -0.15073638 -0.096998678 0.01324299 -235.19393 0 736900 -235.19394 -235.19394 0.1824963 0.51772055 0.88145535 -0.85168699 -235.19394 0 737000 -235.19394 -235.19394 -0.062406388 -0.036972762 -0.037480595 -0.11276581 -235.19394 0 737100 -235.19394 -235.19394 -0.055257204 -0.14293903 0.01984322 -0.042675806 -235.19394 0 737200 -235.19394 -235.19394 -0.041335149 0.009243468 -0.052955424 -0.080293493 -235.19394 0 737300 -235.19394 -235.19394 0.0026823622 0.0047781577 0.00017012597 0.0030988031 -235.19394 0 737400 -235.19394 -235.19394 -0.0019519519 -0.0016995461 -0.0057147941 0.0015584846 -235.19394 0 737500 -235.19394 -235.19394 -0.00036501969 -0.00042491424 0.0015791411 -0.002249286 -235.19394 0 737591 -235.19394 -235.19394 -1.348553e-05 -1.4045285e-05 -1.4260773e-05 -1.2150532e-05 -235.19394 0 Loop time of 0.465137 on 1 procs for 1058 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.186496958 -235.193938285 -235.193938285 Force two-norm initial, final = 1.31051 2.22044e-07 Force max component initial, final = 1.12214 6.80963e-08 Final line search alpha, max atom move = 0.5 3.40482e-08 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26984 | 0.26984 | 0.26984 | 0.0 | 58.01 Neigh | 0.11435 | 0.11435 | 0.11435 | 0.0 | 24.58 Comm | 0.021372 | 0.021372 | 0.021372 | 0.0 | 4.59 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.19 Other | | 0.05856 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 318 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737591 -235.18878 -235.18878 310.94456 234.35316 224.58462 473.89589 -235.18878 0 737600 -235.19247 -235.19247 -33.241319 -38.046132 -28.355697 -33.322128 -235.19247 0 737700 -235.19326 -235.19326 -1.4886764 -3.0959181 -3.3543645 1.9842535 -235.19326 0 737800 -235.19333 -235.19333 0.01898558 0.13703815 0.12175284 -0.20183425 -235.19333 0 737900 -235.19333 -235.19333 -0.048565856 -0.020214682 -0.14041973 0.01493685 -235.19333 0 738000 -235.19333 -235.19333 -0.016126382 -0.068398299 0.024047116 -0.0040279633 -235.19333 0 738100 -235.19333 -235.19333 -0.13285375 -0.12295801 -0.16726633 -0.1083369 -235.19333 0 738200 -235.19333 -235.19333 0.0011173776 0.0018915633 0.00016040941 0.00130016 -235.19333 0 738300 -235.19333 -235.19333 0.0003173171 0.00042780435 0.00042100778 0.00010313917 -235.19333 0 738359 -235.19333 -235.19333 0.00011630958 -6.5922311e-05 4.8284218e-05 0.00036656684 -235.19333 0 Loop time of 0.290263 on 1 procs for 768 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 = -235.188784453 -235.193330148 -235.193330148 Force two-norm initial, final = 1.24272 8.56088e-07 Force max component initial, final = 1.01806 7.87453e-07 Final line search alpha, max atom move = 1 7.87453e-07 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19392 | 0.19392 | 0.19392 | 0.0 | 66.81 Neigh | 0.043987 | 0.043987 | 0.043987 | 0.0 | 15.15 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 5.05 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.21 Other | | 0.03697 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 222 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738359 -235.19415 -235.19415 245.45093 189.45697 203.73297 343.16284 -235.19415 0 738400 -235.19546 -235.19546 -98.113749 -119.5663 -119.9151 -54.85985 -235.19546 0 738500 -235.19593 -235.19593 -2.1658003 -0.48619253 -3.8298442 -2.1813642 -235.19593 0 738600 -235.19595 -235.19595 0.13017627 0.22697855 -0.054881386 0.21843164 -235.19595 0 738700 -235.19595 -235.19595 0.055852883 0.097339845 -0.15121859 0.2214374 -235.19595 0 738800 -235.19595 -235.19595 0.020698459 -0.0077394086 0.062008336 0.0078264479 -235.19595 0 738900 -235.19595 -235.19595 -0.11074816 -0.12973687 -0.11826164 -0.084245975 -235.19595 0 739000 -235.19595 -235.19595 0.00075545395 0.011251048 -0.003621038 -0.0053636486 -235.19595 0 739070 -235.19595 -235.19595 -0.0059221623 -0.0062668598 -0.0061463134 -0.0053533135 -235.19595 0 Loop time of 0.409447 on 1 procs for 711 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194149801 -235.19595075 -235.19595075 Force two-norm initial, final = 0.953515 2.22055e-05 Force max component initial, final = 0.737513 1.34731e-05 Final line search alpha, max atom move = 1 1.34731e-05 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24806 | 0.24806 | 0.24806 | 0.0 | 60.58 Neigh | 0.077067 | 0.077067 | 0.077067 | 0.0 | 18.82 Comm | 0.014424 | 0.014424 | 0.014424 | 0.0 | 3.52 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.04 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.15 Other | | 0.06914 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 202 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739070 -235.19744 -235.19744 220.74857 176.57086 183.10407 302.57076 -235.19744 0 739100 -235.19847 -235.19847 -29.20794 -2.8988561 -2.8629042 -81.862059 -235.19847 0 739200 -235.19876 -235.19876 0.021559814 0.17201806 -0.15855598 0.051217365 -235.19876 0 739300 -235.19877 -235.19877 -0.11799027 0.32081942 -0.22941127 -0.44537897 -235.19877 0 739400 -235.19877 -235.19877 -0.072978519 -0.11399424 -0.051596549 -0.053344768 -235.19877 0 739500 -235.19877 -235.19877 0.064475237 0.045692854 0.087903142 0.059829715 -235.19877 0 739600 -235.19877 -235.19877 0.0086561458 0.016192021 -0.0066319903 0.016408407 -235.19877 0 739696 -235.19877 -235.19877 0.0070203431 0.0041957014 0.013957943 0.0029073848 -235.19877 0 Loop time of 0.264126 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 = -235.197439098 -235.198770998 -235.198770998 Force two-norm initial, final = 0.853291 4.60529e-05 Force max component initial, final = 0.650487 3.00138e-05 Final line search alpha, max atom move = 1 3.00138e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17695 | 0.17695 | 0.17695 | 0.0 | 66.99 Neigh | 0.038326 | 0.038326 | 0.038326 | 0.0 | 14.51 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 5.03 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.20 Other | | 0.03495 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 170 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739696 -235.20027 -235.20027 173.68322 142.45155 142.55314 236.04499 -235.20027 0 739700 -235.2004 -235.2004 6.0126358 8.8274881 8.7841756 0.42624383 -235.2004 0 739800 -235.20105 -235.20105 -2.5497832 0.84895092 -0.11682299 -8.3814776 -235.20105 0 739900 -235.20107 -235.20107 0.049112177 -0.12874565 -0.013241796 0.28932398 -235.20107 0 740000 -235.20107 -235.20107 -0.0062833066 0.0014987607 -0.022808152 0.0024594717 -235.20107 0 740100 -235.20107 -235.20107 0.0085826671 0.058332418 -0.047164833 0.014580416 -235.20107 0 740148 -235.20107 -235.20107 -0.013857059 -0.011274194 -0.016657332 -0.01363965 -235.20107 0 Loop time of 0.335246 on 1 procs for 452 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20027138 -235.201067592 -235.201067592 Force two-norm initial, final = 0.670163 5.22982e-05 Force max component initial, final = 0.507613 3.58277e-05 Final line search alpha, max atom move = 1 3.58277e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.263 | 0.263 | 0.263 | 0.0 | 78.45 Neigh | 0.036887 | 0.036887 | 0.036887 | 0.0 | 11.00 Comm | 0.010124 | 0.010124 | 0.010124 | 0.0 | 3.02 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.12 Other | | 0.02475 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 178 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 : 740148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740148 -235.20218 -235.20218 107.39341 87.6881 88.950768 145.54137 -235.20218 0 740200 -235.20246 -235.20246 2.182344 -0.27283054 -1.3108358 8.1306984 -235.20246 0 740300 -235.20247 -235.20247 -0.14210403 0.013702189 -0.4544318 0.014417523 -235.20247 0 740400 -235.20247 -235.20247 0.082894291 -0.067802273 -0.18410042 0.50058557 -235.20247 0 740500 -235.20247 -235.20247 0.0006019909 0.013815795 0.0079329265 -0.019942748 -235.20247 0 740600 -235.20247 -235.20247 0.016319786 0.0111406 0.023973632 0.013845126 -235.20247 0 740700 -235.20247 -235.20247 4.0518649e-06 -2.021185e-05 2.8616691e-06 2.9505776e-05 -235.20247 0 740800 -235.20247 -235.20247 7.0744158e-07 -1.0951422e-06 1.4203226e-06 1.7971443e-06 -235.20247 0 740805 -235.20247 -235.20247 -2.0336054e-05 -1.8791488e-05 -2.5124402e-05 -1.7092271e-05 -235.20247 0 Loop time of 0.24876 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202183536 -235.202473507 -235.202473507 Force two-norm initial, final = 0.414144 7.68845e-08 Force max component initial, final = 0.313057 5.40475e-08 Final line search alpha, max atom move = 1 5.40475e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17953 | 0.17953 | 0.17953 | 0.0 | 72.17 Neigh | 0.022981 | 0.022981 | 0.022981 | 0.0 | 9.24 Comm | 0.011593 | 0.011593 | 0.011593 | 0.0 | 4.66 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.05 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.24 Other | | 0.03394 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 96 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 : 740805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740805 -235.20287 -235.20287 36.499794 29.15091 30.537314 49.811159 -235.20287 0 740900 -235.2029 -235.2029 0.082888362 -0.1934704 0.38025843 0.061877053 -235.2029 0 741000 -235.20291 -235.20291 0.072808665 0.023055067 0.13669327 0.058677658 -235.20291 0 741100 -235.20291 -235.20291 0.024196002 0.072803436 0.036284628 -0.036500058 -235.20291 0 741200 -235.20291 -235.20291 -0.05038195 -0.12549438 -0.11374428 0.088092812 -235.20291 0 741274 -235.20291 -235.20291 -6.3321143e-05 -8.3174136e-05 0.00024361928 -0.00035040857 -235.20291 0 Loop time of 0.148002 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202872537 -235.202905124 -235.202905124 Force two-norm initial, final = 0.140992 1.83051e-06 Force max component initial, final = 0.107158 7.53839e-07 Final line search alpha, max atom move = 1 7.53839e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10983 | 0.10983 | 0.10983 | 0.0 | 74.21 Neigh | 0.010909 | 0.010909 | 0.010909 | 0.0 | 7.37 Comm | 0.0067959 | 0.0067959 | 0.0067959 | 0.0 | 4.59 Output | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.04 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.23 Other | | 0.02007 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 52 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741274 -235.2026 -235.2026 -25.47505 -20.338591 -21.339257 -34.747303 -235.2026 0 741300 -235.20261 -235.20261 -3.1867976 -3.3471724 -3.9294283 -2.2837919 -235.20261 0 741400 -235.20262 -235.20262 -0.14395127 0.047381397 -0.28224834 -0.19698687 -235.20262 0 741500 -235.20262 -235.20262 0.0078288777 0.029131027 0.030830773 -0.036475167 -235.20262 0 741600 -235.20262 -235.20262 0.0086231707 0.014630103 -0.0040226034 0.015262013 -235.20262 0 741700 -235.20262 -235.20262 0.0013485546 -0.00030500363 0.0031762024 0.0011744651 -235.20262 0 741800 -235.20262 -235.20262 1.4325553e-06 -5.0167495e-06 -1.6202157e-05 2.5516573e-05 -235.20262 0 741900 -235.20262 -235.20262 8.7722832e-08 7.6835679e-08 7.6458378e-08 1.0987444e-07 -235.20262 0 741945 -235.20262 -235.20262 -5.8180251e-10 -2.679643e-09 -2.4073827e-09 3.3416182e-09 -235.20262 0 Loop time of 0.276781 on 1 procs for 671 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202599846 -235.202615595 -235.202615595 Force two-norm initial, final = 0.098394 1.9654e-11 Force max component initial, final = 0.0747545 7.18899e-12 Final line search alpha, max atom move = 1 7.18899e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22997 | 0.22997 | 0.22997 | 0.0 | 83.09 Neigh | 0.0034218 | 0.0034218 | 0.0034218 | 0.0 | 1.24 Comm | 0.0095654 | 0.0095654 | 0.0095654 | 0.0 | 3.46 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.21 Other | | 0.03313 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 18 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 : 741945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741945 -235.20115 -235.20115 -97.047845 -80.030752 -81.19727 -129.91551 -235.20115 0 742000 -235.20136 -235.20136 -0.7475961 1.5056596 2.877359 -6.6258069 -235.20136 0 742100 -235.20137 -235.20137 0.10358326 0.32795487 0.0074436453 -0.024648755 -235.20137 0 742200 -235.20137 -235.20137 -0.016837222 -0.015079566 -0.10673485 0.071302748 -235.20137 0 742300 -235.20137 -235.20137 0.024089577 -0.01135748 0.015444454 0.068181755 -235.20137 0 742400 -235.20137 -235.20137 0.0074198011 -0.0091404246 0.01192974 0.019470088 -235.20137 0 742500 -235.20137 -235.20137 0.058420687 0.040486241 0.049252315 0.085523506 -235.20137 0 742555 -235.20137 -235.20137 -0.0010217028 -0.0022404157 0.0017920677 -0.0026167605 -235.20137 0 Loop time of 0.214995 on 1 procs for 610 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201148941 -235.201373096 -235.201373096 Force two-norm initial, final = 0.373188 1.05917e-05 Force max component initial, final = 0.279488 5.62915e-06 Final line search alpha, max atom move = 1 5.62915e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15684 | 0.15684 | 0.15684 | 0.0 | 72.95 Neigh | 0.017192 | 0.017192 | 0.017192 | 0.0 | 8.00 Comm | 0.010181 | 0.010181 | 0.010181 | 0.0 | 4.74 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.06 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.21 Other | | 0.03021 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742555 -235.19853 -235.19853 -169.65262 -142.24478 -141.25105 -225.46203 -235.19853 0 742600 -235.1991 -235.1991 -6.8388554 -5.9140261 -5.9056671 -8.6968729 -235.1991 0 742700 -235.19919 -235.19919 1.4495602 4.3459989 4.3432774 -4.3405957 -235.19919 0 742800 -235.19922 -235.19922 -2.8398832 -3.3423166 -3.9237349 -1.2535982 -235.19922 0 742900 -235.19922 -235.19922 0.04803935 -0.012683592 0.096448086 0.060353556 -235.19922 0 743000 -235.19922 -235.19922 0.0033827638 -0.00096971004 0.01287887 -0.0017608688 -235.19922 0 743100 -235.19922 -235.19922 0.0021827343 0.0065151765 0.0034445414 -0.0034115149 -235.19922 0 743157 -235.19922 -235.19922 -0.0022184814 0.00019856284 0.003148681 -0.010002688 -235.19922 0 Loop time of 0.277015 on 1 procs for 602 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198531538 -235.199222257 -235.199222257 Force two-norm initial, final = 0.651306 2.43616e-05 Force max component initial, final = 0.484979 2.15142e-05 Final line search alpha, max atom move = 1 2.15142e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16557 | 0.16557 | 0.16557 | 0.0 | 59.77 Neigh | 0.063898 | 0.063898 | 0.063898 | 0.0 | 23.07 Comm | 0.014715 | 0.014715 | 0.014715 | 0.0 | 5.31 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.19 Other | | 0.03222 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 314 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743157 -235.19522 -235.19522 -221.88862 -182.47004 -188.3932 -294.80261 -235.19522 0 743200 -235.1962 -235.1962 -3.6012117 -8.3336838 -8.397631 5.9276795 -235.1962 0 743300 -235.19627 -235.19627 4.0674641 5.5711081 5.5901947 1.0410895 -235.19627 0 743400 -235.19631 -235.19631 -5.9298358 -5.5043169 -5.498647 -6.7865434 -235.19631 0 743500 -235.19642 -235.19642 -4.4442903 -6.0188247 -3.5152513 -3.7987951 -235.19642 0 743600 -235.19643 -235.19643 -0.29673129 0.10265345 -0.47516564 -0.51768168 -235.19643 0 743700 -235.19643 -235.19643 -0.19611416 -0.11615153 -0.27831648 -0.19387447 -235.19643 0 743800 -235.19643 -235.19643 -0.086832145 -0.077781077 -0.049456591 -0.13325877 -235.19643 0 743900 -235.19643 -235.19643 0.00033796365 0.0072184308 -0.024896814 0.018692274 -235.19643 0 744000 -235.19643 -235.19643 -0.011581135 -0.0067871876 -0.021079402 -0.006876815 -235.19643 0 744100 -235.19643 -235.19643 0.0003593931 0.00057582891 -0.00019462771 0.00069697812 -235.19643 0 744155 -235.19643 -235.19643 0.003279334 0.0031694852 0.0032701349 0.0033983818 -235.19643 0 Loop time of 0.527744 on 1 procs for 998 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195220906 -235.196433439 -235.196433439 Force two-norm initial, final = 0.851531 1.22576e-05 Force max component initial, final = 0.633999 7.30768e-06 Final line search alpha, max atom move = 1 7.30768e-06 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2896 | 0.2896 | 0.2896 | 0.0 | 54.87 Neigh | 0.14481 | 0.14481 | 0.14481 | 0.0 | 27.44 Comm | 0.025727 | 0.025727 | 0.025727 | 0.0 | 4.87 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.17 Other | | 0.06654 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 566 Dangerous builds = 545 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744155 -235.19211 -235.19211 -244.0593 -193.73927 -209.08599 -329.35264 -235.19211 0 744200 -235.19364 -235.19364 6.7205488 6.8203046 5.6265529 7.714789 -235.19364 0 744300 -235.19373 -235.19373 -2.8846449 -2.1725933 -4.2729886 -2.2083529 -235.19373 0 744400 -235.19374 -235.19374 -0.061687766 -0.21020301 -0.0030934369 0.028233154 -235.19374 0 744500 -235.19374 -235.19374 0.027881651 0.079989572 -0.0019767663 0.0056321479 -235.19374 0 744600 -235.19374 -235.19374 0.058911933 0.069102907 0.074886937 0.032745956 -235.19374 0 744700 -235.19374 -235.19374 0.0006122844 0.0047592365 -0.0014919265 -0.0014304568 -235.19374 0 744730 -235.19374 -235.19374 0.0004982712 0.0019677685 0.0014454552 -0.0019184101 -235.19374 0 Loop time of 0.218248 on 1 procs for 575 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 = -235.19210751 -235.193739712 -235.193739712 Force two-norm initial, final = 0.939779 6.85705e-06 Force max component initial, final = 0.708102 4.22928e-06 Final line search alpha, max atom move = 1 4.22928e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14495 | 0.14495 | 0.14495 | 0.0 | 66.41 Neigh | 0.033698 | 0.033698 | 0.033698 | 0.0 | 15.44 Comm | 0.011281 | 0.011281 | 0.011281 | 0.0 | 5.17 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.05 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.22 Other | | 0.02774 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 140 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744730 -235.19022 -235.19022 -261.14211 -198.22323 -215.65576 -369.54733 -235.19022 0 744800 -235.19167 -235.19167 -14.288212 -32.453871 -32.52831 22.117547 -235.19167 0 744900 -235.19231 -235.19231 14.31623 19.666237 19.737726 3.5447278 -235.19231 0 745000 -235.19255 -235.19255 -12.320623 -11.30272 -11.369222 -14.289928 -235.19255 0 745100 -235.19289 -235.19289 -4.4480865 0.93424111 -1.6521906 -12.62631 -235.19289 0 745200 -235.19301 -235.19301 -1.6002766 -1.990195 -1.846709 -0.96392571 -235.19301 0 745300 -235.19302 -235.19302 0.089766999 0.013999153 -0.089307495 0.34460934 -235.19302 0 745400 -235.19302 -235.19302 0.024007086 -0.018999107 -0.052770156 0.14379052 -235.19302 0 745500 -235.19302 -235.19302 0.10379186 0.206358 0.19627279 -0.091255211 -235.19302 0 745600 -235.19302 -235.19302 -0.013589704 -0.035545031 -0.0056190398 0.00039495877 -235.19302 0 745700 -235.19302 -235.19302 0.00087351081 5.759073e-05 -0.0013546312 0.0039175729 -235.19302 0 Loop time of 0.559562 on 1 procs for 970 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190219769 -235.193018969 -235.193018969 Force two-norm initial, final = 1.01794 1.0434e-05 Force max component initial, final = 0.794263 8.42002e-06 Final line search alpha, max atom move = 1 8.42002e-06 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25409 | 0.25409 | 0.25409 | 0.0 | 45.41 Neigh | 0.21228 | 0.21228 | 0.21228 | 0.0 | 37.94 Comm | 0.043892 | 0.043892 | 0.043892 | 0.0 | 7.84 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.15 Other | | 0.04833 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 792 Dangerous builds = 756 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745700 -235.19934 -235.19934 -304.2323 -215.53223 -221.10963 -476.05505 -235.19934 0 745800 -235.20367 -235.20367 -18.360152 -41.955926 -41.46496 28.340429 -235.20367 0 745900 -235.20478 -235.20478 18.169044 25.254536 25.245584 4.0070134 -235.20478 0 746000 -235.20521 -235.20521 -16.760273 -15.385096 -15.516242 -19.379481 -235.20521 0 746100 -235.20597 -235.20597 -1.8020731 -1.3254615 0.61985171 -4.7006096 -235.20597 0 746200 -235.20609 -235.20609 0.13182428 1.3387295 -0.0020325831 -0.9412241 -235.20609 0 746300 -235.20611 -235.20611 0.01339127 0.042264678 -0.084304942 0.082214076 -235.20611 0 746400 -235.20611 -235.20611 0.33614225 0.37234432 0.28356903 0.3525134 -235.20611 0 746500 -235.20611 -235.20611 0.00058537784 0.00049759824 5.5484555e-05 0.0012030507 -235.20611 0 746504 -235.20611 -235.20611 -0.00064869404 0.00050861195 -0.0012570194 -0.0011976747 -235.20611 0 Loop time of 0.501802 on 1 procs for 804 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199339241 -235.206112673 -235.206112673 Force two-norm initial, final = 1.228 5.41051e-06 Force max component initial, final = 1.02278 2.69871e-06 Final line search alpha, max atom move = 1 2.69871e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27779 | 0.27779 | 0.27779 | 0.0 | 55.36 Neigh | 0.15497 | 0.15497 | 0.15497 | 0.0 | 30.88 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 5.19 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.14 Other | | 0.04216 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 717 Dangerous builds = 616 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746504 -235.2288 -235.2288 -258.34661 -150.04873 -191.7116 -433.2795 -235.2288 0 746600 -235.2322 -235.2322 -37.708939 -34.28351 -34.335368 -44.507939 -235.2322 0 746700 -235.233 -235.233 -7.9428429 -18.364511 -19.426242 13.962224 -235.233 0 746800 -235.23329 -235.23329 11.133717 15.074204 15.589868 2.7370776 -235.23329 0 746900 -235.23363 -235.23363 -2.2515486 0.33410218 0.58001899 -7.668767 -235.23363 0 747000 -235.23367 -235.23367 4.6739459 3.3299551 3.2320862 7.4597963 -235.23367 0 747100 -235.23387 -235.23387 -2.521769 -5.8547801 -6.1559127 4.445386 -235.23387 0 747200 -235.23393 -235.23393 -0.042632952 -0.3883862 -0.48549696 0.7459843 -235.23393 0 747300 -235.23394 -235.23394 0.058415667 0.14820007 0.081583475 -0.054536549 -235.23394 0 747400 -235.23394 -235.23394 -0.14152616 -0.060993936 -0.14146707 -0.22211748 -235.23394 0 747500 -235.23394 -235.23394 0.018798285 0.042795755 0.024561047 -0.010961946 -235.23394 0 747600 -235.23394 -235.23394 -0.0012324286 -0.0050334674 -0.0033096114 0.0046457931 -235.23394 0 747675 -235.23394 -235.23394 -0.0043422367 -0.0029060126 -0.0033363612 -0.0067843362 -235.23394 0 Loop time of 0.656356 on 1 procs for 1171 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 = -235.228803709 -235.233937459 -235.233937459 Force two-norm initial, final = 1.07601 1.77422e-05 Force max component initial, final = 0.930399 1.45711e-05 Final line search alpha, max atom move = 1 1.45711e-05 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32692 | 0.32692 | 0.32692 | 0.0 | 49.81 Neigh | 0.23057 | 0.23057 | 0.23057 | 0.0 | 35.13 Comm | 0.038088 | 0.038088 | 0.038088 | 0.0 | 5.80 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.15 Other | | 0.05963 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 1120 Dangerous builds = 1021 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747675 -235.26255 -235.26255 -202.21121 -102.48433 -155.33467 -348.81462 -235.26255 0 747700 -235.26531 -235.26531 -6.2045782 -5.1760409 -5.0542359 -8.3834579 -235.26531 0 747800 -235.26542 -235.26542 5.6120608 3.6967483 3.1673394 9.9720946 -235.26542 0 747900 -235.26545 -235.26545 -5.5498667 -6.8153929 -7.2771875 -2.5570197 -235.26545 0 748000 -235.26559 -235.26559 -1.3769844 -0.45809388 -0.18404115 -3.4888181 -235.26559 0 748100 -235.26567 -235.26567 -0.6224959 -1.0805998 0.034936093 -0.82182396 -235.26567 0 748200 -235.26569 -235.26569 -0.090052338 -0.10415963 0.029346878 -0.19534427 -235.26569 0 748300 -235.26569 -235.26569 -0.099022162 -0.095073896 -0.14865614 -0.053336449 -235.26569 0 748400 -235.26569 -235.26569 0.13752384 0.13877431 0.14526965 0.12852755 -235.26569 0 748500 -235.26569 -235.26569 0.012353589 -0.0030751509 0.030495476 0.0096404408 -235.26569 0 748600 -235.26569 -235.26569 0.017613558 0.013521373 0.022155198 0.017164105 -235.26569 0 748700 -235.26569 -235.26569 0.0085713941 0.0042758089 0.011344726 0.010093647 -235.26569 0 748800 -235.26569 -235.26569 -0.00027712029 -0.00035301601 -0.00025712475 -0.00022122013 -235.26569 0 748900 -235.26569 -235.26569 -0.00018663108 -0.00024704653 -0.00022109213 -9.1754558e-05 -235.26569 0 749000 -235.26569 -235.26569 -9.2437172e-05 -9.7947539e-05 -9.0736195e-05 -8.8627781e-05 -235.26569 0 749100 -235.26569 -235.26569 -3.1798987e-07 1.8877756e-06 -1.0017029e-06 -1.8400423e-06 -235.26569 0 749106 -235.26569 -235.26569 -1.2865949e-07 -1.2630248e-07 -1.3550477e-07 -1.2417121e-07 -235.26569 0 Loop time of 0.844808 on 1 procs for 1431 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.262547173 -235.265688455 -235.265688455 Force two-norm initial, final = 0.855478 1.45855e-09 Force max component initial, final = 0.748697 2.9078e-10 Final line search alpha, max atom move = 0.5 1.4539e-10 Iterations, force evaluations = 1431 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5004 | 0.5004 | 0.5004 | 0.0 | 59.23 Neigh | 0.163 | 0.163 | 0.163 | 0.0 | 19.29 Comm | 0.032035 | 0.032035 | 0.032035 | 0.0 | 3.79 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.06 Modify | 0.016823 | 0.016823 | 0.016823 | 0.0 | 1.99 Other | | 0.1321 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 658 Dangerous builds = 587 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749106 -235.29359 -235.29359 -214.90965 -106.01126 -170.16871 -368.54897 -235.29359 0 749200 -235.29827 -235.29827 -7.5908352 -2.9597408 -6.556667 -13.256098 -235.29827 0 749300 -235.29833 -235.29833 2.6718101 3.1159959 3.1981871 1.7012474 -235.29833 0 749400 -235.29833 -235.29833 0.018798844 -0.049628821 0.072634008 0.033391345 -235.29833 0 749500 -235.29833 -235.29833 -0.48364822 -0.62548868 -0.50245149 -0.32300448 -235.29833 0 749600 -235.29833 -235.29833 0.0013564503 0.00021335631 0.003276486 0.00057950855 -235.29833 0 749700 -235.29833 -235.29833 0.00016395511 0.00014903624 0.00018911434 0.00015371475 -235.29833 0 749800 -235.29833 -235.29833 1.6350118e-06 5.7203959e-06 -1.1475821e-05 1.066046e-05 -235.29833 0 749847 -235.29833 -235.29833 1.1054685e-05 1.1137523e-05 1.0652663e-05 1.1373869e-05 -235.29833 0 Loop time of 0.387328 on 1 procs for 741 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.293589942 -235.298329193 -235.298329193 Force two-norm initial, final = 0.908794 4.1131e-08 Force max component initial, final = 0.790782 2.44087e-08 Final line search alpha, max atom move = 1 2.44087e-08 Iterations, force evaluations = 741 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24166 | 0.24166 | 0.24166 | 0.0 | 62.39 Neigh | 0.032562 | 0.032562 | 0.032562 | 0.0 | 8.41 Comm | 0.037428 | 0.037428 | 0.037428 | 0.0 | 9.66 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.16 Other | | 0.07494 | | | 19.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8373 ave 8373 max 8373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8373 Ave neighs/atom = 72.181 Neighbor list builds = 144 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 : 749847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749847 -235.32953 -235.32953 -202.11976 -88.627926 -152.98315 -364.7482 -235.32953 0 749900 -235.3348 -235.3348 -16.54748 -4.148578 -27.63335 -17.860512 -235.3348 0 750000 -235.3351 -235.3351 1.7853244 3.6472723 3.2944395 -1.5857385 -235.3351 0 750100 -235.33511 -235.33511 -0.96081472 -0.87062372 -0.52688342 -1.484937 -235.33511 0 750200 -235.33511 -235.33511 -0.40436555 -0.41212518 -0.37408247 -0.42688901 -235.33511 0 750300 -235.33511 -235.33511 0.0033453407 -0.027453515 0.0063692115 0.031120325 -235.33511 0 750400 -235.33511 -235.33511 0.0050365152 0.0076171084 -8.5057824e-05 0.007577495 -235.33511 0 750500 -235.33511 -235.33511 0.00090451128 0.00071437227 -0.001527409 0.0035265706 -235.33511 0 750560 -235.33511 -235.33511 -1.1641866e-05 -2.3191506e-06 -1.4925056e-05 -1.7681392e-05 -235.33511 0 Loop time of 0.45556 on 1 procs for 713 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.329526101 -235.33511444 -235.33511444 Force two-norm initial, final = 0.879537 9.48566e-07 Force max component initial, final = 0.78227 1.89869e-07 Final line search alpha, max atom move = 0.5 9.49344e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29596 | 0.29596 | 0.29596 | 0.0 | 64.97 Neigh | 0.072405 | 0.072405 | 0.072405 | 0.0 | 15.89 Comm | 0.046517 | 0.046517 | 0.046517 | 0.0 | 10.21 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.15 Other | | 0.03989 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 174 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 : 750560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750560 -235.36902 -235.36902 -178.5515 -96.33947 -100.68823 -338.62681 -235.36902 0 750600 -235.37418 -235.37418 -23.535633 -16.379233 -8.2460799 -45.981587 -235.37418 0 750700 -235.37452 -235.37452 3.8967773 6.3890001 12.772314 -7.4709825 -235.37452 0 750800 -235.37457 -235.37457 -0.18771543 -0.25523404 -0.045037487 -0.26287475 -235.37457 0 750900 -235.37457 -235.37457 -0.44161396 -0.60690362 -0.58023194 -0.13770633 -235.37457 0 751000 -235.37457 -235.37457 -0.04421597 0.011294242 -0.070248155 -0.073693996 -235.37457 0 751100 -235.37457 -235.37457 0.068731685 0.064540601 0.06231572 0.079338734 -235.37457 0 751200 -235.37457 -235.37457 2.1635975e-05 -2.184332e-05 1.3700863e-05 7.305038e-05 -235.37457 0 751300 -235.37457 -235.37457 0.00015322936 0.00015004229 0.00015858034 0.00015106547 -235.37457 0 751305 -235.37457 -235.37457 -0.00030924366 -0.00031280667 -0.00032254745 -0.00029237687 -235.37457 0 Loop time of 0.328228 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 = -235.369022909 -235.374568385 -235.374568385 Force two-norm initial, final = 0.796775 1.15067e-06 Force max component initial, final = 0.725901 6.91093e-07 Final line search alpha, max atom move = 1 6.91093e-07 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21597 | 0.21597 | 0.21597 | 0.0 | 65.80 Neigh | 0.051966 | 0.051966 | 0.051966 | 0.0 | 15.83 Comm | 0.016677 | 0.016677 | 0.016677 | 0.0 | 5.08 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.21 Other | | 0.04281 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 205 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751305 -235.40881 -235.40881 -116.88983 -75.870118 -14.568238 -260.23113 -235.40881 0 751400 -235.41193 -235.41193 -25.719656 -24.958071 -24.818278 -27.38262 -235.41193 0 751500 -235.4124 -235.4124 -3.9494432 -9.0647252 -14.658754 11.87515 -235.4124 0 751600 -235.41252 -235.41252 6.3431572 8.0793713 10.137808 0.81229257 -235.41252 0 751700 -235.41271 -235.41271 -1.0857832 -3.9877652 -4.6218715 5.352287 -235.41271 0 751800 -235.41277 -235.41277 0.41596301 0.7096552 1.1461948 -0.607961 -235.41277 0 751900 -235.41277 -235.41277 0.12067078 0.093290103 0.15189139 0.11683086 -235.41277 0 752000 -235.41277 -235.41277 0.060084156 0.11620236 -0.17657729 0.24062739 -235.41277 0 752044 -235.41277 -235.41277 -0.00025162996 -0.00030400518 -0.00034356568 -0.00010731904 -235.41277 0 Loop time of 0.467161 on 1 procs for 739 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.408810493 -235.412772048 -235.412772048 Force two-norm initial, final = 0.594999 1.92269e-06 Force max component initial, final = 0.55761 7.35741e-07 Final line search alpha, max atom move = 0.5 3.6787e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23492 | 0.23492 | 0.23492 | 0.0 | 50.29 Neigh | 0.15259 | 0.15259 | 0.15259 | 0.0 | 32.66 Comm | 0.023776 | 0.023776 | 0.023776 | 0.0 | 5.09 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.15 Other | | 0.05501 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 652 Dangerous builds = 565 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752044 -235.43942 -235.43942 -34.4912 -26.344979 48.252477 -125.3811 -235.43942 0 752100 -235.44049 -235.44049 -1.3714197 -0.74809975 -0.31731153 -3.0488478 -235.44049 0 752200 -235.44052 -235.44052 2.0055403 1.2289884 3.1323287 1.6553038 -235.44052 0 752300 -235.44052 -235.44052 -0.066138923 -0.070817418 -0.025064071 -0.10253528 -235.44052 0 752400 -235.44052 -235.44052 0.04972176 0.048718965 0.071610142 0.028836174 -235.44052 0 752500 -235.44052 -235.44052 -0.00056181542 -0.00018499933 -0.002824904 0.0013244571 -235.44052 0 752600 -235.44052 -235.44052 -1.8697998e-06 -3.0885082e-05 2.8735628e-05 -3.4599452e-06 -235.44052 0 752700 -235.44052 -235.44052 -1.0608555e-09 2.3641848e-09 2.3067107e-09 -7.8534619e-09 -235.44052 0 752762 -235.44052 -235.44052 -7.7085214e-10 -1.7232048e-09 1.0472314e-09 -1.6365831e-09 -235.44052 0 Loop time of 0.273358 on 1 procs for 718 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 = -235.439421525 -235.440519753 -235.440519753 Force two-norm initial, final = 0.302106 7.80245e-12 Force max component initial, final = 0.268598 3.69158e-12 Final line search alpha, max atom move = 1 3.69158e-12 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19532 | 0.19532 | 0.19532 | 0.0 | 71.45 Neigh | 0.026369 | 0.026369 | 0.026369 | 0.0 | 9.65 Comm | 0.013064 | 0.013064 | 0.013064 | 0.0 | 4.78 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.04 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.25 Other | | 0.03781 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 121 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 : 752762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752762 -235.45221 -235.45221 35.868329 4.5836013 83.894828 19.126557 -235.45221 0 752800 -235.45225 -235.45225 -0.78045486 -0.82562997 0.19132349 -1.7070581 -235.45225 0 752900 -235.45225 -235.45225 0.070797716 0.068077337 0.090488856 0.053826954 -235.45225 0 752941 -235.45225 -235.45225 0.0047635953 0.010288517 0.0019940886 0.0020081803 -235.45225 0 Loop time of 0.082788 on 1 procs for 179 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 = -235.452205513 -235.452253234 -235.452253234 Force two-norm initial, final = 0.184726 3.09288e-05 Force max component initial, final = 0.17972 2.20471e-05 Final line search alpha, max atom move = 1 2.20471e-05 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058098 | 0.058098 | 0.058098 | 0.0 | 70.18 Neigh | 0.0089722 | 0.0089722 | 0.0089722 | 0.0 | 10.84 Comm | 0.0039883 | 0.0039883 | 0.0039883 | 0.0 | 4.82 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.04 Modify | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.25 Other | | 0.01149 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 752941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752941 -235.45012 -235.45012 91.1715 31.383197 96.049231 146.08207 -235.45012 0 753000 -235.45098 -235.45098 -2.176664 -0.84693128 -0.90619056 -4.77687 -235.45098 0 753100 -235.45103 -235.45103 -0.29560671 0.2201243 -0.045049413 -1.061895 -235.45103 0 753200 -235.45103 -235.45103 -0.0039022506 -0.061260533 0.055478449 -0.0059246681 -235.45103 0 753300 -235.45103 -235.45103 0.30164143 0.28878174 0.3299822 0.28616033 -235.45103 0 753400 -235.45103 -235.45103 -0.0023827401 -0.0022284586 -0.0033586106 -0.0015611512 -235.45103 0 753442 -235.45103 -235.45103 -0.0020992342 -0.0029120727 -0.0016458273 -0.0017398027 -235.45103 0 Loop time of 0.228792 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.450118903 -235.45103369 -235.45103369 Force two-norm initial, final = 0.385186 9.05715e-06 Force max component initial, final = 0.312965 6.24168e-06 Final line search alpha, max atom move = 1 6.24168e-06 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15316 | 0.15316 | 0.15316 | 0.0 | 66.94 Neigh | 0.033647 | 0.033647 | 0.033647 | 0.0 | 14.71 Comm | 0.01124 | 0.01124 | 0.01124 | 0.0 | 4.91 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.04 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.22 Other | | 0.03016 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 142 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 : 753442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753442 -235.44294 -235.44294 119.31155 49.569281 93.774948 214.59041 -235.44294 0 753500 -235.44491 -235.44491 -5.0855596 -6.5326942 -6.3280316 -2.3959531 -235.44491 0 753600 -235.44505 -235.44505 -1.8305049 -2.6532683 -0.072785511 -2.7654609 -235.44505 0 753700 -235.44507 -235.44507 -0.49873733 -0.74505176 -0.72521962 -0.02594062 -235.44507 0 753800 -235.44507 -235.44507 0.019130242 0.012846846 0.012951057 0.031592823 -235.44507 0 753900 -235.44507 -235.44507 0.061315657 0.068426386 0.050093203 0.06542738 -235.44507 0 754000 -235.44507 -235.44507 0.0018597966 -0.002022997 0.01654614 -0.0089437531 -235.44507 0 754100 -235.44507 -235.44507 0.00028992753 0.0020269198 -0.00017089418 -0.00098624299 -235.44507 0 754200 -235.44507 -235.44507 0.005107472 0.0066992423 0.0020260177 0.0065971561 -235.44507 0 754284 -235.44507 -235.44507 0.0001265361 0.00024546593 2.4405967e-05 0.00010973641 -235.44507 0 Loop time of 0.423778 on 1 procs for 842 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.442939015 -235.445068774 -235.445068774 Force two-norm initial, final = 0.521729 6.53059e-07 Force max component initial, final = 0.459816 5.26212e-07 Final line search alpha, max atom move = 1 5.26212e-07 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25288 | 0.25288 | 0.25288 | 0.0 | 59.67 Neigh | 0.10125 | 0.10125 | 0.10125 | 0.0 | 23.89 Comm | 0.019051 | 0.019051 | 0.019051 | 0.0 | 4.50 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.19 Other | | 0.04964 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 236 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754284 -235.43438 -235.43438 86.441254 17.802044 76.565991 164.95573 -235.43438 0 754300 -235.43545 -235.43545 0.2230986 9.8311429 -9.7962844 0.63443727 -235.43545 0 754400 -235.43551 -235.43551 -0.25766572 -0.37122958 -0.15851196 -0.24325564 -235.43551 0 754500 -235.43552 -235.43552 -0.25768446 0.11547657 -0.228673 -0.65985694 -235.43552 0 754600 -235.43552 -235.43552 -0.1239924 -0.24223835 -0.14406816 0.0143293 -235.43552 0 754700 -235.43552 -235.43552 -0.010371608 -0.0064679299 -0.011647747 -0.012999148 -235.43552 0 754800 -235.43552 -235.43552 -4.0880986e-05 -0.00013277232 -9.4674292e-05 0.00010480365 -235.43552 0 754900 -235.43552 -235.43552 -0.00013226426 -0.00014671451 -2.9770807e-05 -0.00022030746 -235.43552 0 754996 -235.43552 -235.43552 4.4062252e-08 -2.268417e-06 2.4787683e-06 -7.816454e-08 -235.43552 0 Loop time of 0.290604 on 1 procs for 712 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.434379549 -235.435524257 -235.435524257 Force two-norm initial, final = 0.398511 2.66012e-08 Force max component initial, final = 0.353535 8.07052e-09 Final line search alpha, max atom move = 0.5 4.03526e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21565 | 0.21565 | 0.21565 | 0.0 | 74.21 Neigh | 0.018895 | 0.018895 | 0.018895 | 0.0 | 6.50 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 4.55 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.04 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.24 Other | | 0.04201 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754996 -235.41825 -235.41825 32.639996 -41.101289 51.736057 87.285221 -235.41825 0 755000 -235.41834 -235.41834 -40.557802 -28.961365 -55.714777 -36.997263 -235.41834 0 755100 -235.41861 -235.41861 -1.1701323 -1.8027895 -0.48602547 -1.2215818 -235.41861 0 755200 -235.41862 -235.41862 0.058061046 0.13307205 0.046033164 -0.0049220787 -235.41862 0 755300 -235.41862 -235.41862 2.9583611e-05 8.2849533e-05 -0.00080351031 0.00080941161 -235.41862 0 755400 -235.41862 -235.41862 6.3513252e-05 -0.00031880921 2.7258974e-05 0.00048208999 -235.41862 0 755460 -235.41862 -235.41862 0.0006942203 0.00091192216 0.00081496544 0.0003557733 -235.41862 0 Loop time of 0.238986 on 1 procs for 464 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.418249885 -235.418615301 -235.418615301 Force two-norm initial, final = 0.238353 2.74318e-06 Force max component initial, final = 0.187097 1.95568e-06 Final line search alpha, max atom move = 1 1.95568e-06 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19095 | 0.19095 | 0.19095 | 0.0 | 79.90 Neigh | 0.011953 | 0.011953 | 0.011953 | 0.0 | 5.00 Comm | 0.0085158 | 0.0085158 | 0.0085158 | 0.0 | 3.56 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.19 Other | | 0.02704 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755460 -235.3925 -235.3925 -0.66767298 -79.581756 29.908034 47.670703 -235.3925 0 755500 -235.3927 -235.3927 0.49612636 0.57697461 0.71717482 0.19422964 -235.3927 0 755600 -235.3927 -235.3927 -0.088161658 -0.05224074 -0.20178543 -0.0104588 -235.3927 0 755700 -235.3927 -235.3927 0.00036945238 0.022843827 -0.019930026 -0.0018054436 -235.3927 0 755800 -235.3927 -235.3927 -0.012740781 -0.00014168747 -0.024094582 -0.013986073 -235.3927 0 755900 -235.3927 -235.3927 -2.3905359e-06 -2.211136e-05 -1.3087439e-05 2.8027191e-05 -235.3927 0 756000 -235.3927 -235.3927 -6.3408733e-06 -6.5895329e-06 -6.526349e-06 -5.906738e-06 -235.3927 0 756074 -235.3927 -235.3927 7.5916043e-09 4.9134517e-09 8.1781593e-09 9.6832018e-09 -235.3927 0 Loop time of 0.23213 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 = -235.39249738 -235.392702014 -235.392702014 Force two-norm initial, final = 0.210984 3.14686e-11 Force max component initial, final = 0.170592 2.07525e-11 Final line search alpha, max atom move = 1 2.07525e-11 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18229 | 0.18229 | 0.18229 | 0.0 | 78.53 Neigh | 0.002907 | 0.002907 | 0.002907 | 0.0 | 1.25 Comm | 0.010238 | 0.010238 | 0.010238 | 0.0 | 4.41 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.05 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.27 Other | | 0.03596 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 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 : 756074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756074 -235.35991 -235.35991 3.0797269 -71.916337 17.454449 63.701068 -235.35991 0 756100 -235.36023 -235.36023 -0.86109421 -9.045517 -6.1530763 12.615311 -235.36023 0 756200 -235.36026 -235.36026 0.72517415 0.6758722 0.88019916 0.61945109 -235.36026 0 756300 -235.36026 -235.36026 0.00068271494 0.00026944129 -0.003607687 0.0053863905 -235.36026 0 756400 -235.36026 -235.36026 0.0013661891 0.0014356483 0.0022322003 0.00043071862 -235.36026 0 756435 -235.36026 -235.36026 8.9939834e-07 3.3673462e-05 -4.649187e-05 1.5516603e-05 -235.36026 0 Loop time of 0.16313 on 1 procs for 361 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.359907719 -235.360264332 -235.360264332 Force two-norm initial, final = 0.213503 3.27004e-07 Force max component initial, final = 0.154158 9.96406e-08 Final line search alpha, max atom move = 0.5 4.98203e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11572 | 0.11572 | 0.11572 | 0.0 | 70.94 Neigh | 0.015715 | 0.015715 | 0.015715 | 0.0 | 9.63 Comm | 0.0076594 | 0.0076594 | 0.0076594 | 0.0 | 4.70 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.05 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.23 Other | | 0.02359 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 62 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756435 -235.32791 -235.32791 35.688615 -13.483543 0.35511168 120.19427 -235.32791 0 756500 -235.3289 -235.3289 2.861094 3.2543046 2.5044777 2.8244997 -235.3289 0 756600 -235.32892 -235.32892 0.59433483 0.78982176 0.20102605 0.79215668 -235.32892 0 756700 -235.32892 -235.32892 -0.052331834 -0.01850456 -0.28032116 0.14183021 -235.32892 0 756800 -235.32892 -235.32892 -0.0069140377 -0.026897002 0.019183025 -0.013028136 -235.32892 0 756823 -235.32892 -235.32892 0.0012862358 0.0010573188 0.00032407185 0.0024773167 -235.32892 0 Loop time of 0.188487 on 1 procs for 388 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.327914162 -235.32891557 -235.32891557 Force two-norm initial, final = 0.268089 1.91147e-05 Force max component initial, final = 0.257647 5.3089e-06 Final line search alpha, max atom move = 1 5.3089e-06 Iterations, force evaluations = 388 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12258 | 0.12258 | 0.12258 | 0.0 | 65.03 Neigh | 0.031301 | 0.031301 | 0.031301 | 0.0 | 16.61 Comm | 0.0094016 | 0.0094016 | 0.0094016 | 0.0 | 4.99 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.04 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.21 Other | | 0.02472 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 116 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 : 756823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756823 -235.3075 -235.3075 89.873914 83.053529 -0.86403567 187.43225 -235.3075 0 756900 -235.30969 -235.30969 11.012728 14.152126 12.571301 6.3147581 -235.30969 0 757000 -235.30981 -235.30981 -7.947267 -5.3177166 -6.6091066 -11.914978 -235.30981 0 757100 -235.30987 -235.30987 -3.7124233 -10.327648 -7.186862 6.37724 -235.30987 0 757200 -235.31002 -235.31002 -4.4159736 -6.5245207 -2.4490992 -4.2743008 -235.31002 0 757300 -235.31003 -235.31003 0.86260137 1.5267047 1.3095385 -0.24843905 -235.31003 0 757400 -235.31003 -235.31003 0.21437134 0.53600238 0.68447588 -0.57736423 -235.31003 0 757500 -235.31003 -235.31003 -0.040184301 -0.12836319 0.021055852 -0.01324557 -235.31003 0 757600 -235.31003 -235.31003 0.0020898581 0.0029511399 0.0023545758 0.00096385846 -235.31003 0 757700 -235.31003 -235.31003 5.4087979e-05 7.3088547e-05 5.6684544e-05 3.2490847e-05 -235.31003 0 757732 -235.31003 -235.31003 2.541082e-06 5.631233e-06 5.2591815e-06 -3.2671684e-06 -235.31003 0 Loop time of 0.499069 on 1 procs for 909 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307502541 -235.310027247 -235.310027247 Force two-norm initial, final = 0.450744 2.82005e-08 Force max component initial, final = 0.401812 1.20679e-08 Final line search alpha, max atom move = 1 1.20679e-08 Iterations, force evaluations = 909 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25768 | 0.25768 | 0.25768 | 0.0 | 51.63 Neigh | 0.15373 | 0.15373 | 0.15373 | 0.0 | 30.80 Comm | 0.03651 | 0.03651 | 0.03651 | 0.0 | 7.32 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.17 Other | | 0.05017 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 548 Dangerous builds = 479 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757732 -235.30571 -235.30571 55.771463 63.54825 -3.7474275 107.51357 -235.30571 0 757800 -235.30627 -235.30627 10.182991 6.1612428 7.3578546 17.029875 -235.30627 0 757900 -235.30635 -235.30635 -5.7902338 -9.505146 -8.383206 0.51765058 -235.30635 0 758000 -235.30641 -235.30641 -0.1046081 -0.83528316 1.1337058 -0.61224694 -235.30641 0 758100 -235.30641 -235.30641 -0.12591796 -0.098705847 -0.0088883032 -0.27015973 -235.30641 0 758200 -235.30641 -235.30641 -0.18109063 0.031396617 -0.27943262 -0.29523589 -235.30641 0 758300 -235.30641 -235.30641 -0.047982356 -0.020339017 -0.057876922 -0.06573113 -235.30641 0 758400 -235.30641 -235.30641 -0.024451726 -0.041528415 -0.009549409 -0.022277355 -235.30641 0 758500 -235.30641 -235.30641 -0.01931399 -0.01759716 -0.02227037 -0.01807444 -235.30641 0 758600 -235.30641 -235.30641 0.00010586223 -0.00011846721 0.00015954306 0.00027651084 -235.30641 0 758700 -235.30641 -235.30641 -4.546924e-06 4.9760565e-05 1.5524403e-05 -7.892574e-05 -235.30641 0 758790 -235.30641 -235.30641 -6.6225483e-07 -6.783075e-07 -6.5913835e-07 -6.4931865e-07 -235.30641 0 Loop time of 0.535447 on 1 procs for 1058 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.305712945 -235.306412077 -235.306412077 Force two-norm initial, final = 0.273982 4.73172e-09 Force max component initial, final = 0.23054 1.45422e-09 Final line search alpha, max atom move = 0.5 7.2711e-10 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34723 | 0.34723 | 0.34723 | 0.0 | 64.85 Neigh | 0.086191 | 0.086191 | 0.086191 | 0.0 | 16.10 Comm | 0.024308 | 0.024308 | 0.024308 | 0.0 | 4.54 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.04 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.19 Other | | 0.07651 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 379 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758790 -235.30633 -235.30633 -0.095913674 -0.78437496 -0.363965 0.86059894 -235.30633 0 758800 -235.30633 -235.30633 0.078803418 0.17014253 0.00097698797 0.065290737 -235.30633 0 758900 -235.30633 -235.30633 0.00061446676 0.00063489578 0.00056796365 0.00064054086 -235.30633 0 759000 -235.30633 -235.30633 3.6880679e-06 3.866984e-06 4.0615852e-06 3.1356345e-06 -235.30633 0 759100 -235.30633 -235.30633 -5.8489825e-09 -1.4962964e-08 -1.0703225e-08 8.1192418e-09 -235.30633 0 759135 -235.30633 -235.30633 1.1872548e-09 -1.6152262e-11 1.9177575e-09 1.6601592e-09 -235.30633 0 Loop time of 0.118015 on 1 procs for 345 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 = -235.306331539 -235.306331621 -235.306331621 Force two-norm initial, final = 0.00269451 8.01545e-12 Force max component initial, final = 0.00184558 4.11269e-12 Final line search alpha, max atom move = 1 4.11269e-12 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094033 | 0.094033 | 0.094033 | 0.0 | 79.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050581 | 0.0050581 | 0.0050581 | 0.0 | 4.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.05 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.27 Other | | 0.01855 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 759135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759135 -235.30868 -235.30868 -30.390521 -31.419511 5.4833317 -65.235383 -235.30868 0 759200 -235.30902 -235.30902 -0.32603233 -0.15951668 0.60516111 -1.4237414 -235.30902 0 759300 -235.30902 -235.30902 -0.66697626 -0.59746014 -0.65249602 -0.75097262 -235.30902 0 759400 -235.30902 -235.30902 0.0067142563 0.021723913 0.0014111335 -0.0029922778 -235.30902 0 759500 -235.30902 -235.30902 0.017188773 0.0098589562 0.0081205522 0.033586811 -235.30902 0 759600 -235.30902 -235.30902 -0.00022940965 -0.001145594 -0.00047505931 0.00093242431 -235.30902 0 759700 -235.30902 -235.30902 -7.8122101e-05 1.3373737e-05 -8.3702755e-05 -0.00016403728 -235.30902 0 759709 -235.30902 -235.30902 3.2329371e-05 2.8627314e-05 4.9876256e-06 6.3373174e-05 -235.30902 0 Loop time of 0.227461 on 1 procs for 574 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308681724 -235.309024783 -235.309024783 Force two-norm initial, final = 0.159845 1.64861e-07 Force max component initial, final = 0.139899 1.35916e-07 Final line search alpha, max atom move = 1 1.35916e-07 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16053 | 0.16053 | 0.16053 | 0.0 | 70.57 Neigh | 0.023861 | 0.023861 | 0.023861 | 0.0 | 10.49 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 4.81 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.05 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.23 Other | | 0.0315 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 102 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 : 759709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759709 -235.32324 -235.32324 -89.697042 -92.437138 7.9901705 -184.64416 -235.32324 0 759800 -235.32523 -235.32523 13.761704 18.628585 16.060226 6.5962996 -235.32523 0 759900 -235.32559 -235.32559 -10.890896 -9.1963289 -10.025082 -13.451278 -235.32559 0 760000 -235.32568 -235.32568 -3.5265253 -8.6360062 -5.7914012 3.8478315 -235.32568 0 760100 -235.32581 -235.32581 3.0228978 2.864966 2.9059928 3.2977345 -235.32581 0 760200 -235.32584 -235.32584 1.6558353 -0.095388131 5.5397227 -0.47682863 -235.32584 0 760300 -235.32586 -235.32586 -0.016840368 0.00042848788 -0.058559185 0.0076095938 -235.32586 0 760400 -235.32586 -235.32586 0.04288321 -0.10964237 0.050433473 0.18785852 -235.32586 0 760500 -235.32586 -235.32586 -0.0014398713 -0.0040228758 0.0015490261 -0.0018457643 -235.32586 0 760565 -235.32586 -235.32586 4.63381e-05 9.0249027e-05 8.1312884e-06 4.0633985e-05 -235.32586 0 Loop time of 0.67727 on 1 procs for 856 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.323235977 -235.325856838 -235.325856838 Force two-norm initial, final = 0.454101 3.37819e-07 Force max component initial, final = 0.395941 1.93598e-07 Final line search alpha, max atom move = 1 1.93598e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32882 | 0.32882 | 0.32882 | 0.0 | 48.55 Neigh | 0.23073 | 0.23073 | 0.23073 | 0.0 | 34.07 Comm | 0.042363 | 0.042363 | 0.042363 | 0.0 | 6.25 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.11 Other | | 0.07443 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 706 Dangerous builds = 604 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760565 -235.35509 -235.35509 -47.000796 -9.0053279 6.0699315 -138.06699 -235.35509 0 760600 -235.35625 -235.35625 -4.9993969 -0.35501157 -2.8958413 -11.747338 -235.35625 0 760700 -235.35636 -235.35636 -6.4093176 -9.4400415 -7.9454973 -1.8424141 -235.35636 0 760800 -235.35637 -235.35637 0.92904218 0.93606942 1.0824471 0.76861001 -235.35637 0 760900 -235.35637 -235.35637 0.002644717 -0.0079830207 0.010482732 0.0054344402 -235.35637 0 761000 -235.35637 -235.35637 -0.019287846 -0.020937532 -0.020639992 -0.016286016 -235.35637 0 761100 -235.35637 -235.35637 -0.00092842254 -0.00072754099 -0.0012118974 -0.00084582928 -235.35637 0 761200 -235.35637 -235.35637 -5.8858512e-05 -9.9347816e-06 1.3318245e-05 -0.000179959 -235.35637 0 761300 -235.35637 -235.35637 -6.453767e-06 2.1182558e-06 -2.3947196e-05 2.4676396e-06 -235.35637 0 761400 -235.35637 -235.35637 -3.8516028e-05 -7.1923789e-06 -2.1563673e-05 -8.6792031e-05 -235.35637 0 761500 -235.35637 -235.35637 -3.2012095e-05 -5.7860261e-05 1.5132685e-05 -5.3308708e-05 -235.35637 0 761600 -235.35637 -235.35637 -6.004744e-07 -1.1915504e-06 -3.556688e-08 -5.743059e-07 -235.35637 0 761700 -235.35637 -235.35637 -1.1274249e-05 -6.9597957e-06 -1.3544309e-05 -1.3318644e-05 -235.35637 0 761800 -235.35637 -235.35637 -1.772917e-08 -9.5302485e-09 -7.4244134e-08 3.0586874e-08 -235.35637 0 761899 -235.35637 -235.35637 7.7021423e-11 2.469313e-09 -4.5327211e-09 2.2944724e-09 -235.35637 0 Loop time of 0.451665 on 1 procs for 1334 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.355092817 -235.356370826 -235.356370826 Force two-norm initial, final = 0.307038 1.32169e-11 Force max component initial, final = 0.29599 9.71311e-12 Final line search alpha, max atom move = 1 9.71311e-12 Iterations, force evaluations = 1334 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32885 | 0.32885 | 0.32885 | 0.0 | 72.81 Neigh | 0.037039 | 0.037039 | 0.037039 | 0.0 | 8.20 Comm | 0.021232 | 0.021232 | 0.021232 | 0.0 | 4.70 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.05 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.24 Other | | 0.06322 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 182 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 : 761899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761899 -235.38877 -235.38877 -10.00394 59.821613 -16.185994 -73.647437 -235.38877 0 761900 -235.38883 -235.38883 53.121461 68.043645 46.005587 45.315151 -235.38883 0 762000 -235.38918 -235.38918 -0.74403418 -1.0059172 -0.47484317 -0.75134218 -235.38918 0 762100 -235.38918 -235.38918 -0.10172246 -0.09514278 -0.092245495 -0.11777911 -235.38918 0 762200 -235.38918 -235.38918 -0.0059159507 0.022788205 -0.0094267258 -0.031109332 -235.38918 0 762300 -235.38918 -235.38918 0.030232959 0.030340683 0.029109792 0.031248402 -235.38918 0 762385 -235.38918 -235.38918 -0.0064504813 -0.0072417521 -0.0056378267 -0.0064718651 -235.38918 0 Loop time of 0.178782 on 1 procs for 486 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.388768839 -235.389181699 -235.389181699 Force two-norm initial, final = 0.211521 2.52868e-05 Force max component initial, final = 0.15787 1.55171e-05 Final line search alpha, max atom move = 1 1.55171e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1349 | 0.1349 | 0.1349 | 0.0 | 75.46 Neigh | 0.0087686 | 0.0087686 | 0.0087686 | 0.0 | 4.90 Comm | 0.0083013 | 0.0083013 | 0.0083013 | 0.0 | 4.64 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.05 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.22 Other | | 0.02633 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 762385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762385 -235.41588 -235.41588 1.10362 78.54547 -28.883776 -46.350834 -235.41588 0 762400 -235.41607 -235.41607 3.38077 6.3016128 2.2588889 1.5818084 -235.41607 0 762500 -235.41608 -235.41608 -0.019152232 -0.023365464 -0.058014021 0.023922787 -235.41608 0 762535 -235.41608 -235.41608 0.004273595 0.0071036502 0.0061190639 -0.00040192907 -235.41608 0 Loop time of 0.0643849 on 1 procs for 150 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415878308 -235.416082387 -235.416082387 Force two-norm initial, final = 0.207124 3.52561e-05 Force max component initial, final = 0.168368 1.52193e-05 Final line search alpha, max atom move = 1 1.52193e-05 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046411 | 0.046411 | 0.046411 | 0.0 | 72.08 Neigh | 0.005554 | 0.005554 | 0.005554 | 0.0 | 8.63 Comm | 0.0029922 | 0.0029922 | 0.0029922 | 0.0 | 4.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Modify | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.23 Other | | 0.00925 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 762535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762535 -235.43372 -235.43372 -25.342716 46.702187 -48.705798 -74.024537 -235.43372 0 762600 -235.43401 -235.43401 -1.6548393 -2.779666 -0.91176608 -1.2730858 -235.43401 0 762700 -235.43402 -235.43402 -0.050093098 -0.032941782 -0.092117784 -0.025219728 -235.43402 0 762800 -235.43402 -235.43402 -0.091293102 -0.12294057 -0.12094983 -0.029988908 -235.43402 0 762900 -235.43402 -235.43402 -0.0011927516 0.0070852301 -0.0084660699 -0.0021974151 -235.43402 0 763000 -235.43402 -235.43402 -0.00026504295 0.00064063277 -0.00074187566 -0.00069388596 -235.43402 0 763022 -235.43402 -235.43402 -0.00027289459 -0.00023628913 -0.0004434523 -0.00013894233 -235.43402 0 Loop time of 0.174177 on 1 procs for 487 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.433715041 -235.434018086 -235.434018086 Force two-norm initial, final = 0.217656 1.1283e-06 Force max component initial, final = 0.15868 9.50827e-07 Final line search alpha, max atom move = 1 9.50827e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13162 | 0.13162 | 0.13162 | 0.0 | 75.56 Neigh | 0.0089178 | 0.0089178 | 0.0089178 | 0.0 | 5.12 Comm | 0.0080194 | 0.0080194 | 0.0080194 | 0.0 | 4.60 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.05 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.24 Other | | 0.02513 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 763022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763022 -235.44333 -235.44333 -75.108964 -11.455727 -74.602992 -139.26817 -235.44333 0 763100 -235.44421 -235.44421 -4.1959582 -4.6981334 -3.5311761 -4.358565 -235.44421 0 763200 -235.44423 -235.44423 -0.059177819 -0.0014559118 -0.24422898 0.068151432 -235.44423 0 763300 -235.44423 -235.44423 -0.014203741 -0.030203064 0.016577145 -0.028985305 -235.44423 0 763400 -235.44423 -235.44423 -0.0017035361 0.004992393 -0.00048858797 -0.0096144135 -235.44423 0 763490 -235.44423 -235.44423 0.0029250654 -0.0088058534 0.00083685802 0.016744192 -235.44423 0 Loop time of 0.188284 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.443334551 -235.444226375 -235.444226375 Force two-norm initial, final = 0.344812 4.14867e-05 Force max component initial, final = 0.298526 3.58982e-05 Final line search alpha, max atom move = 1 3.58982e-05 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12459 | 0.12459 | 0.12459 | 0.0 | 66.17 Neigh | 0.02962 | 0.02962 | 0.02962 | 0.0 | 15.73 Comm | 0.0094893 | 0.0094893 | 0.0094893 | 0.0 | 5.04 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.04 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.22 Other | | 0.0241 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 134 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 : 763490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763490 -235.44859 -235.44859 -113.87525 -51.976295 -93.6369 -196.01256 -235.44859 0 763500 -235.45019 -235.45019 -39.301935 -42.631042 -38.45833 -36.816433 -235.45019 0 763600 -235.45044 -235.45044 1.9212358 2.1302037 2.1053419 1.5281618 -235.45044 0 763700 -235.45047 -235.45047 -2.5124859 -1.1459519 -4.7623629 -1.6291429 -235.45047 0 763800 -235.45047 -235.45047 0.1564247 0.13220472 0.19680362 0.14026576 -235.45047 0 763900 -235.45047 -235.45047 0.0030266536 0.0084763944 0.0035631215 -0.0029595553 -235.45047 0 764000 -235.45047 -235.45047 0.0008375856 0.00072428456 0.00077068335 0.0010177889 -235.45047 0 764100 -235.45047 -235.45047 1.2948654e-05 1.4416713e-05 2.4864616e-05 -4.3536851e-07 -235.45047 0 764200 -235.45047 -235.45047 -4.4792559e-08 -3.3627018e-07 3.5603629e-07 -1.5414379e-07 -235.45047 0 764299 -235.45047 -235.45047 -4.1798977e-11 -5.1677737e-10 -2.9126518e-10 6.8264562e-10 -235.45047 0 Loop time of 0.352372 on 1 procs for 809 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.448592892 -235.450471042 -235.450471042 Force two-norm initial, final = 0.4859 3.5435e-12 Force max component initial, final = 0.420105 1.46343e-12 Final line search alpha, max atom move = 1 1.46343e-12 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25719 | 0.25719 | 0.25719 | 0.0 | 72.99 Neigh | 0.026123 | 0.026123 | 0.026123 | 0.0 | 7.41 Comm | 0.013593 | 0.013593 | 0.013593 | 0.0 | 3.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.20 Other | | 0.05463 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764299 -235.45143 -235.45143 -103.04645 -45.395463 -96.150243 -167.59364 -235.45143 0 764300 -235.45147 -235.45147 -14.207505 37.618559 -8.5925846 -71.64849 -235.45147 0 764400 -235.45262 -235.45262 5.8548392 13.606649 -1.6198885 5.5777568 -235.45262 0 764500 -235.45263 -235.45263 0.1186891 0.20319689 -0.012378654 0.16524905 -235.45263 0 764600 -235.45263 -235.45263 -0.027316249 -0.030025019 -0.025258168 -0.026665561 -235.45263 0 764700 -235.45263 -235.45263 -0.032016507 -0.036036909 -0.025686773 -0.034325838 -235.45263 0 764800 -235.45263 -235.45263 -9.7117319e-05 -0.0036384502 -0.00015647038 0.0035035686 -235.45263 0 764900 -235.45263 -235.45263 -0.0002531457 -0.00027126376 -0.00030842321 -0.00017975012 -235.45263 0 764983 -235.45263 -235.45263 -1.2367558e-06 -8.8067802e-06 -1.567839e-06 6.6643517e-06 -235.45263 0 Loop time of 0.235034 on 1 procs for 684 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451432022 -235.452627442 -235.452627442 Force two-norm initial, final = 0.430905 2.93368e-08 Force max component initial, final = 0.359122 1.88625e-08 Final line search alpha, max atom move = 1 1.88625e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16932 | 0.16932 | 0.16932 | 0.0 | 72.04 Neigh | 0.021989 | 0.021989 | 0.021989 | 0.0 | 9.36 Comm | 0.011251 | 0.011251 | 0.011251 | 0.0 | 4.79 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.05 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.24 Other | | 0.03179 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764983 -235.44263 -235.44263 -43.197001 -7.9732156 -86.742515 -34.875271 -235.44263 0 765000 -235.44267 -235.44267 -0.76449587 -0.18031344 -0.65816277 -1.4550114 -235.44267 0 765100 -235.44268 -235.44268 0.00017311928 0.071004281 -0.11084217 0.040357247 -235.44268 0 765200 -235.44268 -235.44268 0.1045876 0.04444267 0.08080816 0.18851196 -235.44268 0 765300 -235.44268 -235.44268 0.001448817 0.0020606845 -0.0031828714 0.0054686378 -235.44268 0 765400 -235.44268 -235.44268 0.0013522032 0.0013907171 0.0012165839 0.0014493087 -235.44268 0 765500 -235.44268 -235.44268 0.0011039523 0.00044275326 0.0017428066 0.0011262972 -235.44268 0 765600 -235.44268 -235.44268 9.5256715e-05 6.3242582e-05 7.9421941e-05 0.00014310562 -235.44268 0 765700 -235.44268 -235.44268 0.00013651232 0.00020135172 0.00023239618 -2.4210951e-05 -235.44268 0 765710 -235.44268 -235.44268 -3.872237e-07 1.4003383e-06 2.5104669e-06 -5.0724763e-06 -235.44268 0 Loop time of 0.23414 on 1 procs for 727 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.442626883 -235.442680238 -235.442680238 Force two-norm initial, final = 0.201111 2.68274e-08 Force max component initial, final = 0.185839 1.08659e-08 Final line search alpha, max atom move = 0.5 5.43293e-09 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18428 | 0.18428 | 0.18428 | 0.0 | 78.70 Neigh | 0.0035696 | 0.0035696 | 0.0035696 | 0.0 | 1.52 Comm | 0.010312 | 0.010312 | 0.010312 | 0.0 | 4.40 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.05 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.26 Other | | 0.03525 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 765710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765710 -235.41575 -235.41575 23.867587 20.897503 -59.779919 110.48518 -235.41575 0 765800 -235.41662 -235.41662 -1.4416599 -0.71478437 -1.3512425 -2.2589528 -235.41662 0 765900 -235.41663 -235.41663 -0.1168873 -0.012551132 0.24306755 -0.58117831 -235.41663 0 766000 -235.41663 -235.41663 -0.018944631 -0.030412396 -0.017936191 -0.0084853055 -235.41663 0 766100 -235.41663 -235.41663 -2.3368324e-05 0.0046981663 0.0077251509 -0.012493422 -235.41663 0 766147 -235.41663 -235.41663 0.00053757706 0.00033182074 9.1903814e-05 0.0011890066 -235.41663 0 Loop time of 0.246393 on 1 procs for 437 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415750927 -235.416625914 -235.416625914 Force two-norm initial, final = 0.280927 2.68835e-06 Force max component initial, final = 0.236683 2.54614e-06 Final line search alpha, max atom move = 1 2.54614e-06 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17963 | 0.17963 | 0.17963 | 0.0 | 72.90 Neigh | 0.02392 | 0.02392 | 0.02392 | 0.0 | 9.71 Comm | 0.0077055 | 0.0077055 | 0.0077055 | 0.0 | 3.13 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.12 Other | | 0.03478 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 125 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 : 766147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766147 -235.3754 -235.3754 104.92534 58.377918 -7.8942831 264.29237 -235.3754 0 766200 -235.3787 -235.3787 -5.0931767 -2.5283193 1.0084888 -13.7597 -235.3787 0 766300 -235.3789 -235.3789 -40.906792 -36.963073 -32.532132 -53.225169 -235.3789 0 766400 -235.3791 -235.3791 -1.0844312 0.15847156 0.95395084 -4.365716 -235.3791 0 766500 -235.37913 -235.37913 0.039538133 -0.031773043 -0.0070559652 0.15744341 -235.37913 0 766600 -235.37914 -235.37914 -0.10310115 0.01082419 -0.1717978 -0.14832983 -235.37914 0 766700 -235.37914 -235.37914 -0.14469815 -0.15437493 -0.12126684 -0.15845267 -235.37914 0 766800 -235.37914 -235.37914 -0.032980552 -0.040935175 -0.02657972 -0.031426761 -235.37914 0 766859 -235.37914 -235.37914 1.0660166e-05 -4.4285813e-05 7.3480383e-05 2.7859274e-06 -235.37914 0 Loop time of 0.403539 on 1 procs for 712 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.375395687 -235.379137106 -235.379137106 Force two-norm initial, final = 0.595387 4.61474e-07 Force max component initial, final = 0.566175 1.57503e-07 Final line search alpha, max atom move = 0.5 7.87514e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22417 | 0.22417 | 0.22417 | 0.0 | 55.55 Neigh | 0.12046 | 0.12046 | 0.12046 | 0.0 | 29.85 Comm | 0.019635 | 0.019635 | 0.019635 | 0.0 | 4.87 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.17 Other | | 0.03848 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 455 Dangerous builds = 394 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766859 -235.33334 -235.33334 185.26323 97.375578 77.459691 380.95443 -235.33334 0 766900 -235.33909 -235.33909 5.3092363 2.4106635 4.764515 8.7525305 -235.33909 0 767000 -235.33917 -235.33917 -5.015747 -6.328745 -8.1050756 -0.61342058 -235.33917 0 767100 -235.33938 -235.33938 0.88021964 2.3143132 4.1184065 -3.7920608 -235.33938 0 767200 -235.3395 -235.3395 -0.30748003 -0.23539885 -0.79799022 0.11094897 -235.3395 0 767300 -235.33951 -235.33951 0.011530655 0.080890562 -0.0062729122 -0.040025683 -235.33951 0 767400 -235.33951 -235.33951 0.028714608 0.01434359 0.060811315 0.010988919 -235.33951 0 767500 -235.33951 -235.33951 -0.00032049768 -3.242903e-05 -0.00023363968 -0.00069542432 -235.33951 0 767571 -235.33951 -235.33951 4.8732891e-07 -2.3987508e-05 -4.9324988e-05 7.4774482e-05 -235.33951 0 Loop time of 0.334163 on 1 procs for 712 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.333340242 -235.339508749 -235.339508749 Force two-norm initial, final = 0.874718 3.05393e-07 Force max component initial, final = 0.816257 1.6016e-07 Final line search alpha, max atom move = 0.5 8.00802e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18791 | 0.18791 | 0.18791 | 0.0 | 56.23 Neigh | 0.090145 | 0.090145 | 0.090145 | 0.0 | 26.98 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 5.64 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.18 Other | | 0.03657 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 426 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767571 -235.29586 -235.29586 221.09018 98.547316 142.47868 422.24454 -235.29586 0 767600 -235.30162 -235.30162 -4.7242326 -9.3355971 -19.103075 14.265975 -235.30162 0 767700 -235.30224 -235.30224 0.53254616 1.743985 0.62137184 -0.76771839 -235.30224 0 767800 -235.30233 -235.30233 1.0041305 1.2514416 1.4126823 0.34826758 -235.30233 0 767900 -235.30234 -235.30234 0.30037931 0.22825339 0.34452819 0.32835634 -235.30234 0 768000 -235.30234 -235.30234 0.23119741 0.36460865 0.28662729 0.042356295 -235.30234 0 768100 -235.30234 -235.30234 0.015813775 0.084362427 -0.048488879 0.011567778 -235.30234 0 768200 -235.30234 -235.30234 0.011066233 0.0068085741 0.045909344 -0.019519218 -235.30234 0 768300 -235.30234 -235.30234 -0.0035253054 -0.010783446 -0.0035498455 0.0037573754 -235.30234 0 768400 -235.30234 -235.30234 -0.020171978 -0.025455159 -0.01900966 -0.016051114 -235.30234 0 768493 -235.30234 -235.30234 5.9201419e-05 -0.00060203836 0.0014053465 -0.00062570391 -235.30234 0 Loop time of 0.387141 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 = -235.295862417 -235.302338024 -235.302338024 Force two-norm initial, final = 0.992613 3.58626e-06 Force max component initial, final = 0.905103 3.01329e-06 Final line search alpha, max atom move = 1 3.01329e-06 Iterations, force evaluations = 922 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25531 | 0.25531 | 0.25531 | 0.0 | 65.95 Neigh | 0.048476 | 0.048476 | 0.048476 | 0.0 | 12.52 Comm | 0.018655 | 0.018655 | 0.018655 | 0.0 | 4.82 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.05 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.21 Other | | 0.0637 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 248 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 : 768493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768493 -235.26331 -235.26331 241.89522 115.32577 174.40532 435.95456 -235.26331 0 768500 -235.268 -235.268 -133.34475 -138.98043 -152.61771 -108.43611 -235.268 0 768600 -235.26905 -235.26905 10.423011 10.38415 10.480062 10.404822 -235.26905 0 768700 -235.2692 -235.2692 0.22121729 -0.12263719 -0.159277 0.94556604 -235.2692 0 768800 -235.26927 -235.26927 -0.52504022 -1.8715265 0.27307779 0.023328031 -235.26927 0 768900 -235.26928 -235.26928 -0.034762955 0.12121375 -0.18246247 -0.043040146 -235.26928 0 769000 -235.26928 -235.26928 -0.1180151 -0.022834847 -0.022292575 -0.30891789 -235.26928 0 769100 -235.26928 -235.26928 -0.10881987 -0.17681997 -0.024437646 -0.12520198 -235.26928 0 769200 -235.26928 -235.26928 -0.058638045 -0.059090627 -0.059303694 -0.057519814 -235.26928 0 769300 -235.26928 -235.26928 -0.13425456 -0.16728429 -0.10708881 -0.12839057 -235.26928 0 769400 -235.26928 -235.26928 0.0043912392 -0.018813785 0.033043286 -0.0010557839 -235.26928 0 769500 -235.26928 -235.26928 -0.0030278286 0.027055583 -0.002310567 -0.033828502 -235.26928 0 769600 -235.26928 -235.26928 0.0030953542 -0.0078730112 0.013025688 0.0041333855 -235.26928 0 769700 -235.26928 -235.26928 -2.3123417e-05 -1.6803356e-05 -1.764458e-05 -3.4922315e-05 -235.26928 0 769800 -235.26928 -235.26928 -7.8264941e-12 5.9031747e-08 -1.273321e-07 6.8276874e-08 -235.26928 0 769900 -235.26928 -235.26928 -4.0838823e-08 -4.0383478e-08 -4.3376361e-08 -3.8756631e-08 -235.26928 0 769960 -235.26928 -235.26928 2.0842308e-09 2.4081004e-09 5.2370394e-10 3.320888e-09 -235.26928 0 Loop time of 0.863526 on 1 procs for 1467 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.263311722 -235.269284115 -235.269284115 Force two-norm initial, final = 1.04976 9.79773e-12 Force max component initial, final = 0.934933 7.1206e-12 Final line search alpha, max atom move = 1 7.1206e-12 Iterations, force evaluations = 1467 2934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57207 | 0.57207 | 0.57207 | 0.0 | 66.25 Neigh | 0.10828 | 0.10828 | 0.10828 | 0.0 | 12.54 Comm | 0.060731 | 0.060731 | 0.060731 | 0.0 | 7.03 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.03 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.16 Other | | 0.1208 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 425 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769960 -235.23401 -235.23401 212.3475 100.4045 155.49185 381.14613 -235.23401 0 770000 -235.23729 -235.23729 -6.3372 -8.0784294 -8.2747078 -2.6584629 -235.23729 0 770100 -235.23754 -235.23754 -2.2219163 5.1133458 4.985173 -16.764268 -235.23754 0 770200 -235.23759 -235.23759 -0.71633401 -0.7933424 -0.57915486 -0.77650476 -235.23759 0 770300 -235.23759 -235.23759 0.18372442 0.080595919 0.21099503 0.25958231 -235.23759 0 770400 -235.23759 -235.23759 -0.052298606 -0.060405302 -0.065449324 -0.03104119 -235.23759 0 770500 -235.23759 -235.23759 -0.066267384 -0.044598631 -0.080964472 -0.07323905 -235.23759 0 770600 -235.23759 -235.23759 -0.0080917275 -0.012759367 -0.002779246 -0.0087365691 -235.23759 0 770700 -235.23759 -235.23759 0.0052677079 0.0060620474 0.0057584353 0.003982641 -235.23759 0 770800 -235.23759 -235.23759 9.1021055e-05 0.00086213126 -0.0024659443 0.0018768762 -235.23759 0 770900 -235.23759 -235.23759 5.8625251e-07 -3.048099e-07 -6.9943851e-06 9.0579525e-06 -235.23759 0 771000 -235.23759 -235.23759 3.9164483e-08 4.6272556e-08 -1.0413484e-08 8.1634378e-08 -235.23759 0 771003 -235.23759 -235.23759 -2.6283764e-08 5.5354912e-08 -3.5717931e-07 2.229731e-07 -235.23759 0 Loop time of 0.456483 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.23401033 -235.237591842 -235.237591842 Force two-norm initial, final = 0.918159 1.04134e-09 Force max component initial, final = 0.817773 7.66527e-10 Final line search alpha, max atom move = 1 7.66527e-10 Iterations, force evaluations = 1043 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31337 | 0.31337 | 0.31337 | 0.0 | 68.65 Neigh | 0.057809 | 0.057809 | 0.057809 | 0.0 | 12.66 Comm | 0.022076 | 0.022076 | 0.022076 | 0.0 | 4.84 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.04 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.23 Other | | 0.062 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 252 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771003 -235.20383 -235.20383 253.56772 138.16682 181.49869 441.03764 -235.20383 0 771100 -235.20865 -235.20865 0.56613358 -4.7887203 -4.612103 11.099224 -235.20865 0 771200 -235.20875 -235.20875 6.8975172 4.801229 8.88005 7.0112725 -235.20875 0 771300 -235.20876 -235.20876 -0.085199881 0.1627115 0.16284738 -0.58115852 -235.20876 0 771400 -235.20876 -235.20876 0.02360716 0.027545422 0.0285595 0.014716559 -235.20876 0 771485 -235.20876 -235.20876 0.0031335897 0.0022837163 0.0050754082 0.0020416446 -235.20876 0 Loop time of 0.357555 on 1 procs for 482 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203829021 -235.208762669 -235.208762669 Force two-norm initial, final = 1.07577 1.38236e-05 Force max component initial, final = 0.946607 1.08977e-05 Final line search alpha, max atom move = 1 1.08977e-05 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21134 | 0.21134 | 0.21134 | 0.0 | 59.11 Neigh | 0.073366 | 0.073366 | 0.073366 | 0.0 | 20.52 Comm | 0.027883 | 0.027883 | 0.027883 | 0.0 | 7.80 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.13 Other | | 0.04444 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 212 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771485 -235.20137 -235.20137 87.729088 71.17164 49.512674 142.50295 -235.20137 0 771500 -235.20185 -235.20185 -3.6731293 -31.553012 1.3335751 19.200049 -235.20185 0 771600 -235.20193 -235.20193 2.3947847 -1.8941836 7.7182382 1.3602995 -235.20193 0 771700 -235.20195 -235.20195 0.27590304 0.30864633 0.15421206 0.36485075 -235.20195 0 771800 -235.20195 -235.20195 0.03236053 0.14494456 -0.0088059259 -0.039057043 -235.20195 0 771900 -235.20195 -235.20195 9.111029e-06 -0.00048981062 -0.0015349035 0.0020520472 -235.20195 0 771908 -235.20195 -235.20195 -0.012692883 -0.0054315858 -0.0028968657 -0.029750197 -235.20195 0 Loop time of 0.307794 on 1 procs for 423 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201371304 -235.201948294 -235.201948294 Force two-norm initial, final = 0.361335 6.74392e-05 Force max component initial, final = 0.305985 6.38776e-05 Final line search alpha, max atom move = 1 6.38776e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18581 | 0.18581 | 0.18581 | 0.0 | 60.37 Neigh | 0.055539 | 0.055539 | 0.055539 | 0.0 | 18.04 Comm | 0.042044 | 0.042044 | 0.042044 | 0.0 | 13.66 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.13 Other | | 0.02391 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 166 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771908 -235.18494 -235.18494 335.55927 232.43987 232.72279 541.51515 -235.18494 0 772000 -235.19175 -235.19175 -16.930735 -21.962227 -22.155397 -6.6745824 -235.19175 0 772100 -235.19255 -235.19255 -0.6411073 -1.0493164 -1.0601499 0.18614436 -235.19255 0 772200 -235.19259 -235.19259 0.1053076 0.5857948 -0.48246915 0.21259715 -235.19259 0 772300 -235.1926 -235.1926 -0.10399405 0.20264267 -0.44651359 -0.068111226 -235.1926 0 772400 -235.1926 -235.1926 0.0075572748 -0.049668039 0.017576387 0.054763477 -235.1926 0 772500 -235.1926 -235.1926 -0.0097050708 -0.011823163 -0.022111175 0.0048191248 -235.1926 0 772600 -235.1926 -235.1926 -0.012581988 -0.0094441079 -0.014456191 -0.013845665 -235.1926 0 772639 -235.1926 -235.1926 8.4223446e-05 0.00024779022 -6.870629e-05 7.3586406e-05 -235.1926 0 Loop time of 0.36523 on 1 procs for 731 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.184941491 -235.192596107 -235.192596107 Force two-norm initial, final = 1.37271 2.48555e-06 Force max component initial, final = 1.16292 6.37529e-07 Final line search alpha, max atom move = 0.5 3.18764e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21347 | 0.21347 | 0.21347 | 0.0 | 58.45 Neigh | 0.087732 | 0.087732 | 0.087732 | 0.0 | 24.02 Comm | 0.019786 | 0.019786 | 0.019786 | 0.0 | 5.42 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.19 Other | | 0.04343 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 367 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772639 -235.19137 -235.19137 282.03066 210.081 223.89649 412.11449 -235.19137 0 772700 -235.19361 -235.19361 22.510349 17.629873 17.403358 32.497817 -235.19361 0 772800 -235.19405 -235.19405 -2.6337218 -0.58605706 -0.51978686 -6.7953214 -235.19405 0 772900 -235.19413 -235.19413 -31.59819 -17.826486 -17.393882 -59.574202 -235.19413 0 773000 -235.19428 -235.19428 1.4930838 1.0321696 1.7824386 1.6646433 -235.19428 0 773100 -235.19429 -235.19429 -2.9378955 -4.0721152 -1.2521918 -3.4893796 -235.19429 0 773200 -235.19429 -235.19429 0.042597916 0.19577012 -0.037426209 -0.030550159 -235.19429 0 773300 -235.19429 -235.19429 0.019198429 0.0066249469 0.034432028 0.016538313 -235.19429 0 773400 -235.19429 -235.19429 -0.0018974989 0.0022369831 -0.0033515393 -0.0045779405 -235.19429 0 773500 -235.19429 -235.19429 -3.2843345e-05 -4.2888481e-05 -4.6303122e-05 -9.3384309e-06 -235.19429 0 773600 -235.19429 -235.19429 -7.2622799e-06 -2.2230027e-05 -5.0799848e-07 9.5118583e-07 -235.19429 0 773624 -235.19429 -235.19429 -1.6430693e-06 -3.8307119e-06 2.6505569e-06 -3.7490529e-06 -235.19429 0 Loop time of 0.523535 on 1 procs for 985 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191371509 -235.19429082 -235.19429082 Force two-norm initial, final = 1.1102 2.96382e-08 Force max component initial, final = 0.885486 9.98425e-09 Final line search alpha, max atom move = 1 9.98425e-09 Iterations, force evaluations = 985 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29217 | 0.29217 | 0.29217 | 0.0 | 55.81 Neigh | 0.14205 | 0.14205 | 0.14205 | 0.0 | 27.13 Comm | 0.028995 | 0.028995 | 0.028995 | 0.0 | 5.54 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.04 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.18 Other | | 0.05921 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 592 Dangerous builds = 553 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773624 -235.19526 -235.19526 253.59402 196.33637 211.37484 353.07085 -235.19526 0 773700 -235.19701 -235.19701 -0.11630019 -1.8219104 -1.9048677 3.3778775 -235.19701 0 773800 -235.19712 -235.19712 6.0498212 6.009586 4.2554834 7.8843942 -235.19712 0 773900 -235.19714 -235.19714 -0.1090046 -0.011206763 -0.19797537 -0.11783166 -235.19714 0 774000 -235.19714 -235.19714 -0.02246717 -0.11234735 -0.12674645 0.17169229 -235.19714 0 774100 -235.19714 -235.19714 -0.015531899 -0.022870898 -0.019851242 -0.0038735589 -235.19714 0 774200 -235.19714 -235.19714 -0.0018990038 -0.00704455 -0.0088067997 0.010154338 -235.19714 0 774300 -235.19714 -235.19714 -0.00033565881 0.00064284117 0.00057827434 -0.0022280919 -235.19714 0 774400 -235.19714 -235.19714 0.00015097937 0.00028966162 0.0003389513 -0.00017567482 -235.19714 0 Loop time of 0.468306 on 1 procs for 776 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195263135 -235.197135218 -235.197135218 Force two-norm initial, final = 0.98422 1.05815e-06 Force max component initial, final = 0.758907 7.28722e-07 Final line search alpha, max atom move = 1 7.28722e-07 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30005 | 0.30005 | 0.30005 | 0.0 | 64.07 Neigh | 0.04913 | 0.04913 | 0.04913 | 0.0 | 10.49 Comm | 0.016194 | 0.016194 | 0.016194 | 0.0 | 3.46 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.16 Other | | 0.102 | | | 21.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 213 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774400 -235.19876 -235.19876 226.37563 180.70544 189.15968 309.26176 -235.19876 0 774500 -235.19995 -235.19995 6.6646384 8.1181983 8.1216433 3.7540737 -235.19995 0 774600 -235.2 -235.2 -6.0940695 -3.7889795 -3.7792196 -10.714009 -235.2 0 774700 -235.20012 -235.20012 0.23129192 0.51195857 0.34425102 -0.16233381 -235.20012 0 774800 -235.20013 -235.20013 -0.17421217 -0.31824982 -0.14298824 -0.061398458 -235.20013 0 774900 -235.20013 -235.20013 -0.071949442 0.025880019 -0.19585242 -0.045875927 -235.20013 0 775000 -235.20013 -235.20013 -0.052990825 -0.11140277 0.054327309 -0.10189701 -235.20013 0 775100 -235.20013 -235.20013 -0.017340729 0.015131519 -0.0067286253 -0.06042508 -235.20013 0 775200 -235.20013 -235.20013 -0.00360265 -0.027755541 0.0024105245 0.014537066 -235.20013 0 775300 -235.20013 -235.20013 -0.001510419 0.0030092122 -0.0051314552 -0.0024090139 -235.20013 0 775400 -235.20013 -235.20013 -0.010661816 -0.018306176 0.0045503462 -0.018229619 -235.20013 0 775500 -235.20013 -235.20013 0.00034285526 0.017887152 -0.010859973 -0.0059986132 -235.20013 0 775600 -235.20013 -235.20013 1.2941271e-07 -3.4588795e-05 2.3735899e-05 1.1241134e-05 -235.20013 0 775643 -235.20013 -235.20013 -4.0480785e-08 3.1175141e-06 5.6857336e-06 -8.9246901e-06 -235.20013 0 Loop time of 0.595806 on 1 procs for 1243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198763513 -235.200129556 -235.200129556 Force two-norm initial, final = 0.874484 2.41385e-08 Force max component initial, final = 0.664965 1.9192e-08 Final line search alpha, max atom move = 1 1.9192e-08 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36168 | 0.36168 | 0.36168 | 0.0 | 60.70 Neigh | 0.12849 | 0.12849 | 0.12849 | 0.0 | 21.57 Comm | 0.031615 | 0.031615 | 0.031615 | 0.0 | 5.31 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.04 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.19 Other | | 0.07265 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 502 Dangerous builds = 466 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775643 -235.20184 -235.20184 181.12348 148.78275 149.96699 244.62069 -235.20184 0 775700 -235.20263 -235.20263 3.1303659 0.50796056 0.7915523 8.0915847 -235.20263 0 775800 -235.20268 -235.20268 -0.31608405 -0.21893947 -0.30040835 -0.42890434 -235.20268 0 775900 -235.20268 -235.20268 -0.0083952113 -0.024474081 0.025549377 -0.026260929 -235.20268 0 776000 -235.20268 -235.20268 -0.0030536156 -0.0075917209 -0.021711152 0.020142026 -235.20268 0 776100 -235.20268 -235.20268 0.0091980651 0.030620393 0.0076529744 -0.010679172 -235.20268 0 776200 -235.20268 -235.20268 -0.0022328514 -0.014503133 -0.0074916175 0.015296197 -235.20268 0 776300 -235.20268 -235.20268 -0.00022564123 -0.0026113611 0.0067123395 -0.004777902 -235.20268 0 776400 -235.20268 -235.20268 -2.5278425e-06 -7.6503557e-05 7.9122959e-05 -1.0202929e-05 -235.20268 0 776500 -235.20268 -235.20268 -7.2495523e-09 7.9795408e-09 1.1884394e-07 -1.4857214e-07 -235.20268 0 776600 -235.20268 -235.20268 -1.0006214e-08 -3.8933188e-09 -9.8292752e-09 -1.6296047e-08 -235.20268 0 776695 -235.20268 -235.20268 2.9974396e-09 1.3714337e-09 3.3845216e-09 4.2363636e-09 -235.20268 0 Loop time of 0.55901 on 1 procs for 1052 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201844241 -235.202681706 -235.202681706 Force two-norm initial, final = 0.697937 1.33108e-11 Force max component initial, final = 0.526132 9.11266e-12 Final line search alpha, max atom move = 1 9.11266e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42844 | 0.42844 | 0.42844 | 0.0 | 76.64 Neigh | 0.031579 | 0.031579 | 0.031579 | 0.0 | 5.65 Comm | 0.020223 | 0.020223 | 0.020223 | 0.0 | 3.62 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.18 Other | | 0.07756 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 128 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 : 776695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776695 -235.20397 -235.20397 113.31807 93.341869 94.369889 152.24246 -235.20397 0 776700 -235.20404 -235.20404 -49.89819 -56.70718 -56.844171 -36.143219 -235.20404 0 776800 -235.20428 -235.20428 -2.0871474 1.2613494 -0.6805355 -6.842256 -235.20428 0 776900 -235.20428 -235.20428 -0.098224821 0.022911019 -0.45373136 0.13614587 -235.20428 0 777000 -235.20428 -235.20428 -0.0004005606 0.0049106162 -0.0010757414 -0.0050365567 -235.20428 0 777100 -235.20428 -235.20428 -8.1960967e-08 1.6871018e-05 -1.2681995e-05 -4.4349054e-06 -235.20428 0 777102 -235.20428 -235.20428 -0.00095968389 -0.00098809741 -0.00078733295 -0.0011036213 -235.20428 0 Loop time of 0.174093 on 1 procs for 407 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203970835 -235.204284017 -235.204284017 Force two-norm initial, final = 0.436194 3.61076e-06 Force max component initial, final = 0.327522 2.37441e-06 Final line search alpha, max atom move = 1 2.37441e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12051 | 0.12051 | 0.12051 | 0.0 | 69.22 Neigh | 0.024929 | 0.024929 | 0.024929 | 0.0 | 14.32 Comm | 0.0078661 | 0.0078661 | 0.0078661 | 0.0 | 4.52 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.05 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.20 Other | | 0.02035 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 112 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 : 777102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777102 -235.20479 -235.20479 37.003754 29.774972 31.692591 49.543699 -235.20479 0 777200 -235.20482 -235.20482 0.14522464 0.36555149 -0.22656603 0.29668846 -235.20482 0 777300 -235.20482 -235.20482 0.075847535 -0.038702097 -0.12254594 0.38879064 -235.20482 0 777400 -235.20482 -235.20482 -0.010054501 0.00040253359 -0.046306958 0.015740922 -235.20482 0 777500 -235.20482 -235.20482 -0.00019743702 0.0013329695 -0.0028530518 0.00092777121 -235.20482 0 777600 -235.20482 -235.20482 -0.00018010325 1.188668e-05 -0.00014526494 -0.0004069315 -235.20482 0 777619 -235.20482 -235.20482 0.00011277089 0.00017220783 0.00039338907 -0.00022728424 -235.20482 0 Loop time of 0.197324 on 1 procs for 517 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204787398 -235.204818308 -235.204818308 Force two-norm initial, final = 0.14232 1.06926e-06 Force max component initial, final = 0.1066 8.46452e-07 Final line search alpha, max atom move = 1 8.46452e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15217 | 0.15217 | 0.15217 | 0.0 | 77.12 Neigh | 0.0067334 | 0.0067334 | 0.0067334 | 0.0 | 3.41 Comm | 0.0086427 | 0.0086427 | 0.0086427 | 0.0 | 4.38 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.05 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.24 Other | | 0.0292 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 28 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 : 777619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777619 -235.20432 -235.20432 -32.683331 -26.326433 -28.123473 -43.600085 -235.20432 0 777700 -235.20435 -235.20435 -0.099878056 -0.15231188 -0.3229312 0.17560891 -235.20435 0 777800 -235.20435 -235.20435 0.031203071 0.10738154 0.01130008 -0.02507241 -235.20435 0 777900 -235.20435 -235.20435 0.010786597 0.013400309 -0.012385027 0.031344508 -235.20435 0 778000 -235.20435 -235.20435 -0.0051519952 -0.0064076598 -0.010350424 0.0013020986 -235.20435 0 778100 -235.20435 -235.20435 2.3755767e-05 3.0760043e-05 2.0885745e-05 1.9621515e-05 -235.20435 0 778200 -235.20435 -235.20435 -1.2414098e-08 2.8310417e-07 -1.0471927e-07 -2.156272e-07 -235.20435 0 778300 -235.20435 -235.20435 -7.4035432e-09 -2.2873492e-09 -1.1512309e-08 -8.410971e-09 -235.20435 0 778302 -235.20435 -235.20435 -1.4117722e-09 -8.749108e-10 -1.3845429e-09 -1.975863e-09 -235.20435 0 Loop time of 0.307197 on 1 procs for 683 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204324086 -235.204347769 -235.204347769 Force two-norm initial, final = 0.125603 6.14307e-12 Force max component initial, final = 0.0938157 4.25144e-12 Final line search alpha, max atom move = 1 4.25144e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23634 | 0.23634 | 0.23634 | 0.0 | 76.93 Neigh | 0.0057991 | 0.0057991 | 0.0057991 | 0.0 | 1.89 Comm | 0.010985 | 0.010985 | 0.010985 | 0.0 | 3.58 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.05 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.20 Other | | 0.0533 | | | 17.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778302 -235.20252 -235.20252 -112.07573 -93.471032 -94.265541 -148.49061 -235.20252 0 778400 -235.20281 -235.20281 0.46263928 -0.092156104 1.2433642 0.23670972 -235.20281 0 778500 -235.20281 -235.20281 -0.22861511 -0.19426282 -0.23851845 -0.25306406 -235.20281 0 778600 -235.20281 -235.20281 0.037704298 0.042321328 0.042187875 0.028603692 -235.20281 0 778696 -235.20281 -235.20281 -0.0025057328 -0.0025863542 -0.002310926 -0.0026199181 -235.20281 0 Loop time of 0.154959 on 1 procs for 394 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202519842 -235.20280738 -235.20280738 Force two-norm initial, final = 0.430095 9.53244e-06 Force max component initial, final = 0.319499 5.63673e-06 Final line search alpha, max atom move = 1 5.63673e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11402 | 0.11402 | 0.11402 | 0.0 | 73.58 Neigh | 0.013249 | 0.013249 | 0.013249 | 0.0 | 8.55 Comm | 0.0070014 | 0.0070014 | 0.0070014 | 0.0 | 4.52 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.20 Other | | 0.02033 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 60 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 : 778696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778696 -235.19951 -235.19951 -185.97078 -155.84605 -156.73263 -245.33366 -235.19951 0 778700 -235.19964 -235.19964 4.8749706 -1.7959374 -1.7498667 18.170716 -235.19964 0 778800 -235.2003 -235.2003 -5.2032986 -3.421537 -5.7399359 -6.4484229 -235.2003 0 778900 -235.20031 -235.20031 -0.049666429 -0.035179871 -0.060824972 -0.052994444 -235.20031 0 779000 -235.20031 -235.20031 0.31795486 0.52449273 0.24954348 0.17982837 -235.20031 0 779100 -235.20031 -235.20031 0.0073985799 -0.053075313 0.034734559 0.040536494 -235.20031 0 779200 -235.20031 -235.20031 0.0039265864 0.0059994136 0.012959572 -0.0071792266 -235.20031 0 779300 -235.20031 -235.20031 0.00090884164 0.0041632379 -0.00063843452 -0.0007982785 -235.20031 0 779367 -235.20031 -235.20031 -0.00049073692 0.00011212488 -0.003427775 0.0018434394 -235.20031 0 Loop time of 0.267248 on 1 procs for 671 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199505605 -235.200305699 -235.200305699 Force two-norm initial, final = 0.71292 1.11794e-05 Force max component initial, final = 0.527796 7.37306e-06 Final line search alpha, max atom move = 1 7.37306e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19142 | 0.19142 | 0.19142 | 0.0 | 71.62 Neigh | 0.025053 | 0.025053 | 0.025053 | 0.0 | 9.37 Comm | 0.012789 | 0.012789 | 0.012789 | 0.0 | 4.79 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.05 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.23 Other | | 0.03725 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 110 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779367 -235.19602 -235.19602 -233.12381 -190.37156 -200.11097 -308.88888 -235.19602 0 779400 -235.19715 -235.19715 -8.4585245 -10.586205 -10.648448 -4.1409208 -235.19715 0 779500 -235.19719 -235.19719 -0.55729452 1.9249415 1.9888587 -5.5856837 -235.19719 0 779600 -235.19731 -235.19731 7.0213948 5.6012433 13.881615 1.5813258 -235.19731 0 779700 -235.19732 -235.19732 0.051480877 0.18906472 -0.0034615409 -0.031160546 -235.19732 0 779800 -235.19732 -235.19732 -0.07621962 -0.28234849 -0.077753235 0.13144286 -235.19732 0 779900 -235.19732 -235.19732 -0.018009508 -0.021581644 -0.013584446 -0.018862434 -235.19732 0 780000 -235.19732 -235.19732 -0.013840694 -0.0091575696 -0.018092293 -0.014272219 -235.19732 0 780100 -235.19732 -235.19732 0.022045758 0.026632538 0.014996575 0.024508162 -235.19732 0 780126 -235.19732 -235.19732 0.0028900872 0.0048033677 0.0036948024 0.00017209143 -235.19732 0 Loop time of 0.359466 on 1 procs for 759 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196017078 -235.197317702 -235.197317702 Force two-norm initial, final = 0.894296 1.31082e-05 Force max component initial, final = 0.664371 1.03285e-05 Final line search alpha, max atom move = 1 1.03285e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2178 | 0.2178 | 0.2178 | 0.0 | 60.59 Neigh | 0.077553 | 0.077553 | 0.077553 | 0.0 | 21.57 Comm | 0.019143 | 0.019143 | 0.019143 | 0.0 | 5.33 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.04 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.20 Other | | 0.04412 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 334 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780126 -235.1927 -235.1927 -256.54134 -203.23077 -221.36209 -345.03116 -235.1927 0 780200 -235.19438 -235.19438 -0.76770085 -0.74715789 -1.2062398 -0.34970483 -235.19438 0 780300 -235.19444 -235.19444 7.2509745 5.5936548 10.450734 5.708535 -235.19444 0 780400 -235.19445 -235.19445 -0.96413574 -1.2848859 -1.1545743 -0.45294705 -235.19445 0 780500 -235.19445 -235.19445 -0.11462706 0.24845112 -0.43455495 -0.15777734 -235.19445 0 780600 -235.19445 -235.19445 -0.23341496 -0.23556244 -0.14619522 -0.31848723 -235.19445 0 780700 -235.19445 -235.19445 -0.12190213 -0.16145523 -0.093651488 -0.11059966 -235.19445 0 780800 -235.19445 -235.19445 -0.0020434639 -0.047269871 0.029034299 0.01210518 -235.19445 0 780900 -235.19445 -235.19445 -0.0037446294 -0.023511217 0.0087240298 0.0035532992 -235.19445 0 781000 -235.19445 -235.19445 -9.2104679e-07 2.173863e-05 -2.5212302e-05 7.1053136e-07 -235.19445 0 781023 -235.19445 -235.19445 -3.5528625e-07 2.2188653e-05 -9.7653204e-06 -1.3489192e-05 -235.19445 0 Loop time of 0.361825 on 1 procs for 897 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192695313 -235.194449262 -235.194449262 Force two-norm initial, final = 0.987291 9.7654e-08 Force max component initial, final = 0.74189 4.76942e-08 Final line search alpha, max atom move = 0.5 2.38471e-08 Iterations, force evaluations = 897 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25239 | 0.25239 | 0.25239 | 0.0 | 69.75 Neigh | 0.04141 | 0.04141 | 0.04141 | 0.0 | 11.44 Comm | 0.017662 | 0.017662 | 0.017662 | 0.0 | 4.88 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.04 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.23 Other | | 0.04939 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 170 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 : 781023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781023 -235.19027 -235.19027 -259.497 -194.92016 -224.00319 -359.56766 -235.19027 0 781100 -235.19156 -235.19156 23.486138 13.688814 13.411591 43.358009 -235.19156 0 781200 -235.19202 -235.19202 -16.774439 -20.868963 -21.145748 -8.308607 -235.19202 0 781300 -235.19219 -235.19219 -4.4662794 -0.1093924 0.035897503 -13.325343 -235.19219 0 781400 -235.19242 -235.19242 7.3154 7.794115 7.8682191 6.283866 -235.19242 0 781500 -235.19253 -235.19253 -0.10616565 -0.050644761 -2.9213014 2.6534492 -235.19253 0 781600 -235.19255 -235.19255 -0.054671528 -0.036753772 -0.64470956 0.51744875 -235.19255 0 781700 -235.19255 -235.19255 0.12349019 0.0077462821 0.24202127 0.12070301 -235.19255 0 781800 -235.19255 -235.19255 -0.030002706 -0.055577605 -0.067623466 0.033192953 -235.19255 0 781900 -235.19255 -235.19255 -0.023347999 -0.027360228 -0.027636894 -0.015046876 -235.19255 0 782000 -235.19255 -235.19255 -0.002695896 -0.0035124946 -0.0038248295 -0.00075036396 -235.19255 0 782100 -235.19255 -235.19255 1.5090919e-05 0.00040214823 -0.00024953867 -0.0001073368 -235.19255 0 782200 -235.19255 -235.19255 1.0880961e-08 7.3604446e-07 -4.9166601e-07 -2.1173557e-07 -235.19255 0 782207 -235.19255 -235.19255 8.767712e-07 4.0487091e-07 8.199508e-07 1.4054919e-06 -235.19255 0 Loop time of 0.677857 on 1 procs for 1184 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190265923 -235.192553438 -235.192553438 Force two-norm initial, final = 1.00618 5.45907e-09 Force max component initial, final = 0.772888 3.02098e-09 Final line search alpha, max atom move = 1 3.02098e-09 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35013 | 0.35013 | 0.35013 | 0.0 | 51.65 Neigh | 0.2155 | 0.2155 | 0.2155 | 0.0 | 31.79 Comm | 0.039402 | 0.039402 | 0.039402 | 0.0 | 5.81 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.16 Other | | 0.07155 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 866 Dangerous builds = 825 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782207 -235.19459 -235.19459 -301.90814 -213.16838 -229.34165 -463.2144 -235.19459 0 782300 -235.19846 -235.19846 -45.005891 -54.465642 -55.225066 -25.326965 -235.19846 0 782400 -235.19954 -235.19954 -11.115403 -0.58072874 -0.30343949 -32.462041 -235.19954 0 782500 -235.19996 -235.19996 13.78459 7.8654011 7.8840957 25.604274 -235.19996 0 782600 -235.20062 -235.20062 1.2830987 0.57903019 4.9725283 -1.7022625 -235.20062 0 782700 -235.20084 -235.20084 -3.3803256 -4.1229748 2.4315518 -8.4495538 -235.20084 0 782800 -235.20085 -235.20085 0.035914161 0.011277125 0.049859913 0.046605446 -235.20085 0 782900 -235.20085 -235.20085 0.11394777 0.33170992 -0.16860257 0.17873594 -235.20085 0 783000 -235.20085 -235.20085 -0.0016349942 -0.0025759289 -0.014499478 0.012170424 -235.20085 0 783094 -235.20085 -235.20085 -2.5879569e-05 0.00053003233 -0.00079259805 0.00018492701 -235.20085 0 Loop time of 0.539111 on 1 procs for 887 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194592572 -235.200850053 -235.200850053 Force two-norm initial, final = 1.20938 4.83578e-06 Force max component initial, final = 0.995309 1.7019e-06 Final line search alpha, max atom move = 0.5 8.50949e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27462 | 0.27462 | 0.27462 | 0.0 | 50.94 Neigh | 0.1761 | 0.1761 | 0.1761 | 0.0 | 32.67 Comm | 0.031263 | 0.031263 | 0.031263 | 0.0 | 5.80 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.17 Other | | 0.05606 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 737 Dangerous builds = 649 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783094 -235.21969 -235.21969 -275.29749 -162.78946 -205.09176 -458.01125 -235.21969 0 783100 -235.22047 -235.22047 -90.805265 -73.212531 -74.917981 -124.28528 -235.22047 0 783200 -235.22379 -235.22379 -16.746466 -37.077792 -39.951056 26.789449 -235.22379 0 783300 -235.22472 -235.22472 16.394395 21.997451 23.028434 4.1572987 -235.22472 0 783400 -235.22506 -235.22506 -14.896288 -13.301982 -13.242471 -18.144413 -235.22506 0 783500 -235.22559 -235.22559 -2.7029348 -5.9967049 -6.4853859 4.3732864 -235.22559 0 783600 -235.22574 -235.22574 1.9029544 4.0203085 5.5729891 -3.8844342 -235.22574 0 783700 -235.22582 -235.22582 -6.4353339 -5.3121251 -7.568517 -6.4253597 -235.22582 0 783800 -235.22584 -235.22584 0.043429873 0.011929164 0.013250218 0.10511024 -235.22584 0 783900 -235.22584 -235.22584 0.47053292 0.70076021 0.47271661 0.23812194 -235.22584 0 784000 -235.22584 -235.22584 0.064801072 0.1067852 0.0024169084 0.085201108 -235.22584 0 784100 -235.22584 -235.22584 0.0069700383 -0.024433737 0.010738738 0.034605114 -235.22584 0 784200 -235.22584 -235.22584 -0.015030248 -0.032964724 -0.023292334 0.011166314 -235.22584 0 784283 -235.22584 -235.22584 -3.5323605e-06 -1.461678e-05 -1.0804463e-05 1.4824161e-05 -235.22584 0 Loop time of 0.671787 on 1 procs for 1189 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 = -235.219692966 -235.225839391 -235.225839391 Force two-norm initial, final = 1.14244 1.35707e-07 Force max component initial, final = 0.983628 3.74363e-08 Final line search alpha, max atom move = 0.5 1.87181e-08 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33797 | 0.33797 | 0.33797 | 0.0 | 50.31 Neigh | 0.22541 | 0.22541 | 0.22541 | 0.0 | 33.55 Comm | 0.039331 | 0.039331 | 0.039331 | 0.0 | 5.85 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.16 Other | | 0.06778 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 958 Dangerous builds = 850 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784283 -235.25461 -235.25461 -222.87762 -109.59591 -167.69181 -391.34515 -235.25461 0 784300 -235.25858 -235.25858 -88.616032 -128.24716 -129.62819 -7.9727467 -235.25858 0 784400 -235.25934 -235.25934 -1.3584975 -4.9506392 -2.0849208 2.9600676 -235.25934 0 784500 -235.25942 -235.25942 0.52155624 -1.9689592 0.3163854 3.2172426 -235.25942 0 784600 -235.25943 -235.25943 -0.095979184 -0.16640334 0.012645287 -0.1341795 -235.25943 0 784700 -235.25943 -235.25943 0.05241856 0.064347717 0.041446451 0.051461513 -235.25943 0 784800 -235.25943 -235.25943 -0.023768455 -0.022580681 -0.025078529 -0.023646156 -235.25943 0 784900 -235.25943 -235.25943 0.00010341873 -3.0148859e-05 0.0007076685 -0.00036726345 -235.25943 0 784942 -235.25943 -235.25943 -0.00068402336 -0.00093616757 -0.00074128795 -0.00037461456 -235.25943 0 Loop time of 0.280438 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 = -235.254610567 -235.259426405 -235.259426405 Force two-norm initial, final = 0.952482 3.38219e-06 Force max component initial, final = 0.840054 2.00801e-06 Final line search alpha, max atom move = 1 2.00801e-06 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18035 | 0.18035 | 0.18035 | 0.0 | 64.31 Neigh | 0.049714 | 0.049714 | 0.049714 | 0.0 | 17.73 Comm | 0.014609 | 0.014609 | 0.014609 | 0.0 | 5.21 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.21 Other | | 0.03506 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 217 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784942 -235.29425 -235.29425 -230.39558 -107.51438 -173.23101 -410.44136 -235.29425 0 785000 -235.30009 -235.30009 10.128866 13.173048 16.351479 0.86206961 -235.30009 0 785100 -235.30014 -235.30014 -9.0183888 -8.1145839 -7.6428449 -11.297737 -235.30014 0 785200 -235.30036 -235.30036 7.7459114 5.6208444 8.6873177 8.9295721 -235.30036 0 785300 -235.3004 -235.3004 0.65981546 0.44932298 2.9939797 -1.4638563 -235.3004 0 785400 -235.30041 -235.30041 -0.78788131 -0.93041627 0.14220803 -1.5754357 -235.30041 0 785500 -235.30041 -235.30041 -0.026538883 -0.070452449 0.087394 -0.096558201 -235.30041 0 785600 -235.30041 -235.30041 0.051886361 0.093098652 0.06918082 -0.0066203893 -235.30041 0 785700 -235.30041 -235.30041 0.094281095 0.13597335 0.084809651 0.062060279 -235.30041 0 785800 -235.30041 -235.30041 0.00063563761 1.2408639e-05 0.0062365281 -0.0043420239 -235.30041 0 785900 -235.30041 -235.30041 0.00074325568 -0.0023129412 0.0071449479 -0.0026022397 -235.30041 0 785925 -235.30041 -235.30041 -0.00026765367 -0.0015508744 0.0020871851 -0.0013392717 -235.30041 0 Loop time of 0.480942 on 1 procs for 983 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.294250989 -235.300408359 -235.300408359 Force two-norm initial, final = 0.994399 8.87843e-06 Force max component initial, final = 0.880668 4.47715e-06 Final line search alpha, max atom move = 1 4.47715e-06 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29308 | 0.29308 | 0.29308 | 0.0 | 60.94 Neigh | 0.10216 | 0.10216 | 0.10216 | 0.0 | 21.24 Comm | 0.025869 | 0.025869 | 0.025869 | 0.0 | 5.38 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.22 Other | | 0.05863 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 430 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785925 -235.33952 -235.33952 -187.04991 -73.037241 -131.74365 -356.36885 -235.33952 0 786000 -235.34401 -235.34401 -47.825923 -40.522356 -32.659232 -70.296181 -235.34401 0 786100 -235.34432 -235.34432 -7.0254744 -1.9593081 -11.103578 -8.0135366 -235.34432 0 786200 -235.34434 -235.34434 0.98633004 -2.8942105 5.9786698 -0.12546917 -235.34434 0 786300 -235.34434 -235.34434 -0.21999276 -0.24815741 -0.1833316 -0.22848928 -235.34434 0 786400 -235.34434 -235.34434 -0.013910687 -0.062867051 -0.01311151 0.0342465 -235.34434 0 786500 -235.34434 -235.34434 -0.0037671772 0.0066167693 -0.0029261813 -0.01499212 -235.34434 0 786600 -235.34434 -235.34434 -0.00036849003 -0.0026188688 0.00090529015 0.00060810857 -235.34434 0 786655 -235.34434 -235.34434 0.0065066004 0.0070792969 0.0078684418 0.0045720626 -235.34434 0 Loop time of 0.321183 on 1 procs for 730 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339519897 -235.344336312 -235.344336312 Force two-norm initial, final = 0.840336 2.47582e-05 Force max component initial, final = 0.764277 1.68703e-05 Final line search alpha, max atom move = 1 1.68703e-05 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21234 | 0.21234 | 0.21234 | 0.0 | 66.11 Neigh | 0.049339 | 0.049339 | 0.049339 | 0.0 | 15.36 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 5.07 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.04 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.21 Other | | 0.04242 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 210 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 : 786655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786655 -235.38181 -235.38181 -162.1253 -92.48776 -79.303684 -314.58444 -235.38181 0 786700 -235.38538 -235.38538 -6.2339592 -8.8495151 -12.041676 2.189313 -235.38538 0 786800 -235.38559 -235.38559 12.448545 13.809055 15.807833 7.7287471 -235.38559 0 786900 -235.38571 -235.38571 -8.1584 -6.7383123 -5.312746 -12.424142 -235.38571 0 787000 -235.38577 -235.38577 -3.9157485 -6.5879836 -9.8774685 4.7182065 -235.38577 0 787100 -235.38602 -235.38602 1.6586914 -1.6944335 4.8396667 1.8308409 -235.38602 0 787200 -235.38603 -235.38603 -0.3804608 -0.18520811 -0.45499806 -0.50117624 -235.38603 0 787300 -235.38603 -235.38603 -0.26026311 -0.14441384 -0.20289116 -0.43348434 -235.38603 0 787400 -235.38603 -235.38603 0.0026495509 0.015154551 0.081591607 -0.088797505 -235.38603 0 787500 -235.38603 -235.38603 -0.00018533344 0.006270877 -0.01677312 0.0099462425 -235.38603 0 787600 -235.38603 -235.38603 0.0023356493 0.002105609 -0.0028181873 0.0077195261 -235.38603 0 787700 -235.38603 -235.38603 0.022690776 0.021989336 0.020629299 0.025453694 -235.38603 0 787800 -235.38603 -235.38603 0.00037728083 0.00019579706 3.1024621e-05 0.00090502081 -235.38603 0 787900 -235.38603 -235.38603 -7.3550735e-06 3.4736233e-06 -3.1034431e-06 -2.2435401e-05 -235.38603 0 788000 -235.38603 -235.38603 6.8750415e-07 2.5129088e-07 -8.2061632e-07 2.6318379e-06 -235.38603 0 788002 -235.38603 -235.38603 -7.793049e-06 -1.5290483e-06 -3.7847411e-06 -1.8065358e-05 -235.38603 0 Loop time of 0.697583 on 1 procs for 1347 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381806299 -235.386034407 -235.386034407 Force two-norm initial, final = 0.734232 4.03217e-08 Force max component initial, final = 0.674393 3.87406e-08 Final line search alpha, max atom move = 1 3.87406e-08 Iterations, force evaluations = 1347 2693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41196 | 0.41196 | 0.41196 | 0.0 | 59.06 Neigh | 0.16321 | 0.16321 | 0.16321 | 0.0 | 23.40 Comm | 0.044234 | 0.044234 | 0.044234 | 0.0 | 6.34 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.03 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.18 Other | | 0.07664 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 670 Dangerous builds = 586 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788002 -235.41931 -235.41931 -109.36273 -74.552466 -9.1672778 -244.36845 -235.41931 0 788100 -235.42195 -235.42195 -23.619063 -29.257764 -34.882534 -6.716891 -235.42195 0 788200 -235.42233 -235.42233 -3.9888821 -1.1446742 1.5300462 -12.352018 -235.42233 0 788300 -235.42258 -235.42258 -0.82455854 -0.085972163 0.6600422 -3.0477456 -235.42258 0 788400 -235.42264 -235.42264 0.70366509 0.45158287 0.89954473 0.75986766 -235.42264 0 788500 -235.42264 -235.42264 -1.3675298 -0.65577476 -1.7535077 -1.6933068 -235.42264 0 788600 -235.42264 -235.42264 0.057184571 0.057378043 0.069449783 0.044725886 -235.42264 0 788700 -235.42264 -235.42264 0.0011582485 0.0033616225 0.0043667263 -0.0042536032 -235.42264 0 788800 -235.42264 -235.42264 -7.8877231e-07 1.2125656e-06 -1.1912375e-06 -2.387645e-06 -235.42264 0 788876 -235.42264 -235.42264 6.0704069e-09 1.0220075e-08 8.2638543e-09 -2.727082e-10 -235.42264 0 Loop time of 0.444526 on 1 procs for 874 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.41930782 -235.422640408 -235.422640408 Force two-norm initial, final = 0.559884 2.10114e-09 Force max component initial, final = 0.523686 5.18959e-10 Final line search alpha, max atom move = 0.5 2.59479e-10 Iterations, force evaluations = 874 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24584 | 0.24584 | 0.24584 | 0.0 | 55.30 Neigh | 0.12431 | 0.12431 | 0.12431 | 0.0 | 27.97 Comm | 0.024361 | 0.024361 | 0.024361 | 0.0 | 5.48 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.20 Other | | 0.04899 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 512 Dangerous builds = 449 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788876 -235.44785 -235.44785 -49.399517 -37.194285 38.612857 -149.61712 -235.44785 0 788900 -235.4493 -235.4493 -0.64217127 -0.98157367 -10.609523 9.6645826 -235.4493 0 789000 -235.44941 -235.44941 0.67801766 -0.35716535 1.7069245 0.68429388 -235.44941 0 789100 -235.44941 -235.44941 -0.024779934 0.056191514 -0.015249309 -0.11528201 -235.44941 0 789200 -235.44941 -235.44941 -0.00063122638 0.016796564 -0.00017767171 -0.018512572 -235.44941 0 789300 -235.44941 -235.44941 0.023410028 0.030368828 0.01107518 0.028786077 -235.44941 0 789400 -235.44941 -235.44941 2.4613989e-05 0.00012746986 3.2185061e-05 -8.5812953e-05 -235.44941 0 Loop time of 0.197935 on 1 procs for 524 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 = -235.447847396 -235.44940859 -235.44940859 Force two-norm initial, final = 0.350335 1.00365e-06 Force max component initial, final = 0.320566 2.73101e-07 Final line search alpha, max atom move = 1 2.73101e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13531 | 0.13531 | 0.13531 | 0.0 | 68.36 Neigh | 0.026121 | 0.026121 | 0.026121 | 0.0 | 13.20 Comm | 0.0099692 | 0.0099692 | 0.0099692 | 0.0 | 5.04 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.04 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.22 Other | | 0.02603 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 106 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 : 789400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789400 -235.46184 -235.46184 11.962742 -9.3203661 69.360995 -24.152404 -235.46184 0 789500 -235.462 -235.462 -0.077383825 -0.063466169 -0.081837089 -0.086848217 -235.462 0 789600 -235.462 -235.462 -0.060365447 -0.039088294 -0.023936737 -0.11807131 -235.462 0 789700 -235.462 -235.462 -0.0068082268 -0.021004686 -0.011008517 0.011588522 -235.462 0 789800 -235.462 -235.462 0.004117073 0.0023460057 2.165679e-05 0.0099835565 -235.462 0 789896 -235.462 -235.462 0.0092289575 0.010316864 0.008680535 0.0086894734 -235.462 0 Loop time of 0.201223 on 1 procs for 496 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 = -235.461843447 -235.462000216 -235.462000216 Force two-norm initial, final = 0.160551 3.61133e-05 Force max component initial, final = 0.148603 2.21088e-05 Final line search alpha, max atom move = 1 2.21088e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1563 | 0.1563 | 0.1563 | 0.0 | 77.67 Neigh | 0.0050504 | 0.0050504 | 0.0050504 | 0.0 | 2.51 Comm | 0.0088041 | 0.0088041 | 0.0088041 | 0.0 | 4.38 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.04 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.25 Other | | 0.03049 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 26 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 : 789896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789896 -235.46149 -235.46149 63.014372 14.780696 78.903191 95.35923 -235.46149 0 789900 -235.46155 -235.46155 11.122237 40.39938 -10.620015 3.5873448 -235.46155 0 790000 -235.4619 -235.4619 0.15919431 0.25846729 0.23258196 -0.013466313 -235.4619 0 790100 -235.4619 -235.4619 0.0012053564 0.029623178 0.080563323 -0.10657043 -235.4619 0 790200 -235.4619 -235.4619 0.00042509982 0.00031009455 0.00061353292 0.00035167199 -235.4619 0 790252 -235.4619 -235.4619 -3.807511e-05 -3.7933416e-05 -4.3769146e-05 -3.2522767e-05 -235.4619 0 Loop time of 0.145904 on 1 procs for 356 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.461489892 -235.461900688 -235.461900688 Force two-norm initial, final = 0.269611 2.48697e-07 Force max component initial, final = 0.204313 9.37692e-08 Final line search alpha, max atom move = 0.5 4.68846e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10692 | 0.10692 | 0.10692 | 0.0 | 73.28 Neigh | 0.011063 | 0.011063 | 0.011063 | 0.0 | 7.58 Comm | 0.0067894 | 0.0067894 | 0.0067894 | 0.0 | 4.65 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.04 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.24 Other | | 0.02072 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 790252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790252 -235.45482 -235.45482 91.935955 32.986459 73.850461 168.97094 -235.45482 0 790300 -235.45632 -235.45632 1.5369537 2.100873 1.2904194 1.2195686 -235.45632 0 790400 -235.45637 -235.45637 0.41297092 -0.49980856 3.4443686 -1.7056473 -235.45637 0 790500 -235.45637 -235.45637 0.10031028 0.29635095 0.14464911 -0.14006923 -235.45637 0 790600 -235.45637 -235.45637 -0.0014600533 -0.0044801244 0.0014441232 -0.0013441587 -235.45637 0 790662 -235.45637 -235.45637 -0.0027759665 -0.0022987934 -0.0034227997 -0.0026063063 -235.45637 0 Loop time of 0.178853 on 1 procs for 410 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 = -235.454821402 -235.456372388 -235.456372388 Force two-norm initial, final = 0.408761 1.16406e-05 Force max component initial, final = 0.362077 7.33579e-06 Final line search alpha, max atom move = 1 7.33579e-06 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12188 | 0.12188 | 0.12188 | 0.0 | 68.15 Neigh | 0.023951 | 0.023951 | 0.023951 | 0.0 | 13.39 Comm | 0.0088379 | 0.0088379 | 0.0088379 | 0.0 | 4.94 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.05 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.22 Other | | 0.02371 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 790662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790662 -235.4466 -235.4466 59.524739 0.3992843 52.855257 125.31968 -235.4466 0 790700 -235.44737 -235.44737 -4.9421269 -9.9292143 -8.8161763 3.9190099 -235.44737 0 790800 -235.44743 -235.44743 -2.8817737 -3.033057 -5.2410475 -0.37121657 -235.44743 0 790900 -235.44744 -235.44744 -0.004009632 -0.085702456 0.07222248 0.0014510791 -235.44744 0 791000 -235.44744 -235.44744 0.014442487 -0.0066032426 0.053490178 -0.0035594749 -235.44744 0 791100 -235.44744 -235.44744 0.02316138 0.05683607 -0.008286369 0.02093444 -235.44744 0 791176 -235.44744 -235.44744 0.0010865652 0.0019105445 0.00059314836 0.00075600263 -235.44744 0 Loop time of 0.211136 on 1 procs for 514 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.446598592 -235.447436119 -235.447436119 Force two-norm initial, final = 0.297748 6.32984e-06 Force max component initial, final = 0.268585 4.09626e-06 Final line search alpha, max atom move = 1 4.09626e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13636 | 0.13636 | 0.13636 | 0.0 | 64.58 Neigh | 0.03595 | 0.03595 | 0.03595 | 0.0 | 17.03 Comm | 0.01139 | 0.01139 | 0.01139 | 0.0 | 5.39 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.04 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.22 Other | | 0.0269 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 152 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 : 791176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791176 -235.43144 -235.43144 4.0040236 -60.596084 26.016276 46.591878 -235.43144 0 791200 -235.43163 -235.43163 -4.6453754 0.29028859 -2.4841905 -11.742224 -235.43163 0 791300 -235.43164 -235.43164 -0.046401981 0.15656 0.44065929 -0.73642523 -235.43164 0 791400 -235.43164 -235.43164 0.18045603 0.1620074 0.30244141 0.076919281 -235.43164 0 791500 -235.43164 -235.43164 -0.0083489049 -0.0013875009 -0.0078938421 -0.015765372 -235.43164 0 791600 -235.43164 -235.43164 -0.00011950774 -0.0027232616 -0.0011398632 0.0035046017 -235.43164 0 791692 -235.43164 -235.43164 0.0001657146 -0.0014348592 -0.0008302072 0.0027622102 -235.43164 0 Loop time of 0.184675 on 1 procs for 516 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 = -235.431441506 -235.431640404 -235.431640404 Force two-norm initial, final = 0.175535 7.45987e-06 Force max component initial, final = 0.129882 5.91931e-06 Final line search alpha, max atom move = 1 5.91931e-06 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1396 | 0.1396 | 0.1396 | 0.0 | 75.59 Neigh | 0.0097349 | 0.0097349 | 0.0097349 | 0.0 | 5.27 Comm | 0.0084448 | 0.0084448 | 0.0084448 | 0.0 | 4.57 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.26 Other | | 0.02634 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791692 -235.4069 -235.4069 -29.735209 -101.55728 6.8638153 5.487836 -235.4069 0 791700 -235.407 -235.407 -7.6821606 9.6876157 -11.858745 -20.875352 -235.407 0 791800 -235.40701 -235.40701 -0.0068209711 -0.010487312 -0.017468542 0.0074929404 -235.40701 0 791900 -235.40701 -235.40701 0.0001860214 0.0099125902 0.0020096266 -0.011364153 -235.40701 0 792000 -235.40701 -235.40701 -0.0014900403 0.00062952573 -0.0019016492 -0.0031979975 -235.40701 0 792067 -235.40701 -235.40701 5.5794092e-05 4.6438846e-05 5.6808933e-05 6.4134496e-05 -235.40701 0 Loop time of 0.159226 on 1 procs for 375 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.406900947 -235.407007449 -235.407007449 Force two-norm initial, final = 0.21913 4.11449e-07 Force max component initial, final = 0.217675 1.37432e-07 Final line search alpha, max atom move = 0.5 6.87159e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12331 | 0.12331 | 0.12331 | 0.0 | 77.44 Neigh | 0.0036008 | 0.0036008 | 0.0036008 | 0.0 | 2.26 Comm | 0.0070877 | 0.0070877 | 0.0070877 | 0.0 | 4.45 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.05 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.25 Other | | 0.02475 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792067 -235.37488 -235.37488 -26.606426 -96.511196 -1.6362414 18.32816 -235.37488 0 792100 -235.37501 -235.37501 -2.1417743 4.455031 0.83771071 -11.718065 -235.37501 0 792200 -235.37506 -235.37506 0.088412892 0.21088111 -0.030968345 0.085325906 -235.37506 0 792300 -235.37506 -235.37506 0.0041907661 0.027489537 -0.017209432 0.0022921933 -235.37506 0 792400 -235.37506 -235.37506 0.00049687328 -0.0009593656 0.0036518638 -0.0012018783 -235.37506 0 792423 -235.37506 -235.37506 -5.8123664e-05 -6.3506893e-05 -3.6115909e-05 -7.474819e-05 -235.37506 0 Loop time of 0.177809 on 1 procs for 356 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.374883747 -235.375057449 -235.375057449 Force two-norm initial, final = 0.212285 1.56059e-06 Force max component initial, final = 0.206845 3.12505e-07 Final line search alpha, max atom move = 0.5 1.56252e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11163 | 0.11163 | 0.11163 | 0.0 | 62.78 Neigh | 0.0346 | 0.0346 | 0.0346 | 0.0 | 19.46 Comm | 0.0091138 | 0.0091138 | 0.0091138 | 0.0 | 5.13 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.04 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.23 Other | | 0.02199 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 146 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 : 792423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792423 -235.34157 -235.34157 10.434069 -40.506047 -6.2352011 78.043454 -235.34157 0 792500 -235.34221 -235.34221 6.0091347 15.246311 -3.4151924 6.1962856 -235.34221 0 792600 -235.34223 -235.34223 -0.027444501 -0.04230386 0.031229866 -0.071259507 -235.34223 0 792700 -235.34223 -235.34223 -0.0074675486 -0.017284715 0.011428413 -0.016546344 -235.34223 0 792800 -235.34223 -235.34223 -0.00059264144 0.0066729678 -0.0035625815 -0.0048883107 -235.34223 0 792900 -235.34223 -235.34223 -0.0079838398 -0.008197054 -0.0075964104 -0.0081580549 -235.34223 0 792977 -235.34223 -235.34223 0.0009057225 0.0052479879 -6.1691445e-05 -0.0024691289 -235.34223 0 Loop time of 0.224083 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.341568961 -235.342229335 -235.342229335 Force two-norm initial, final = 0.196647 1.31268e-05 Force max component initial, final = 0.167254 1.1249e-05 Final line search alpha, max atom move = 1 1.1249e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1498 | 0.1498 | 0.1498 | 0.0 | 66.85 Neigh | 0.033497 | 0.033497 | 0.033497 | 0.0 | 14.95 Comm | 0.011154 | 0.011154 | 0.011154 | 0.0 | 4.98 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.05 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.22 Other | | 0.02903 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 138 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 : 792977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792977 -235.3177 -235.3177 70.32725 63.093404 -9.2881868 157.17653 -235.3177 0 793000 -235.31864 -235.31864 71.28297 85.02776 77.37497 51.446178 -235.31864 0 793100 -235.31987 -235.31987 5.6171041 3.0483545 -3.6301162 17.433074 -235.31987 0 793200 -235.31992 -235.31992 -0.26316823 -0.41235654 -0.45627308 0.079124928 -235.31992 0 793300 -235.31992 -235.31992 -0.080171982 -0.22291778 -0.092525397 0.074927227 -235.31992 0 793400 -235.31992 -235.31992 0.052692306 0.08350701 0.12335925 -0.04878934 -235.31992 0 793500 -235.31992 -235.31992 -0.00035859345 -0.00014574499 -0.0013347277 0.00040469234 -235.31992 0 793501 -235.31992 -235.31992 -0.00014331811 -0.00092312312 0.0015753195 -0.0010821507 -235.31992 0 Loop time of 0.240145 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 = -235.317702415 -235.319922364 -235.319922364 Force two-norm initial, final = 0.374056 5.62397e-06 Force max component initial, final = 0.336859 3.37955e-06 Final line search alpha, max atom move = 1 3.37955e-06 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14847 | 0.14847 | 0.14847 | 0.0 | 61.83 Neigh | 0.049455 | 0.049455 | 0.049455 | 0.0 | 20.59 Comm | 0.012658 | 0.012658 | 0.012658 | 0.0 | 5.27 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.21 Other | | 0.02896 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 216 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793501 -235.31324 -235.31324 71.346428 89.789257 -7.7334465 131.98347 -235.31324 0 793600 -235.31452 -235.31452 -0.081711963 -0.41815372 0.1589099 0.014107925 -235.31452 0 793700 -235.31454 -235.31454 0.044884579 0.16289349 0.078765392 -0.10700514 -235.31454 0 793800 -235.31454 -235.31454 0.016471174 0.20489828 -0.099616998 -0.055867758 -235.31454 0 793900 -235.31454 -235.31454 -0.034667777 -0.026434938 -0.039595416 -0.037972977 -235.31454 0 794000 -235.31454 -235.31454 7.8004705e-05 -0.00079527787 -4.5426777e-05 0.0010747188 -235.31454 0 794055 -235.31454 -235.31454 3.2358549e-06 2.4880002e-05 -1.8085355e-05 2.9129178e-06 -235.31454 0 Loop time of 0.222776 on 1 procs for 554 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31324381 -235.314542044 -235.314542044 Force two-norm initial, final = 0.349986 6.68443e-08 Force max component initial, final = 0.282931 5.33202e-08 Final line search alpha, max atom move = 1 5.33202e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15783 | 0.15783 | 0.15783 | 0.0 | 70.85 Neigh | 0.023066 | 0.023066 | 0.023066 | 0.0 | 10.35 Comm | 0.011091 | 0.011091 | 0.011091 | 0.0 | 4.98 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.23 Other | | 0.03019 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 99 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 : 794055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794055 -235.31454 -235.31454 -0.00022244225 -0.024158148 -0.034916089 0.05840691 -235.31454 0 794100 -235.31454 -235.31454 -4.996776e-06 0.00010515499 4.2671529e-05 -0.00016281684 -235.31454 0 794200 -235.31454 -235.31454 -2.9498859e-08 -1.683877e-08 6.293114e-07 -7.0096921e-07 -235.31454 0 794277 -235.31454 -235.31454 1.6191741e-08 1.5088036e-08 1.9519892e-08 1.3967296e-08 -235.31454 0 Loop time of 0.077327 on 1 procs for 222 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 = -235.314536792 -235.314536792 -235.314536792 Force two-norm initial, final = 0.000162008 7.24524e-11 Force max component initial, final = 0.000125228 4.1852e-11 Final line search alpha, max atom move = 1 4.1852e-11 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061965 | 0.061965 | 0.061965 | 0.0 | 80.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003299 | 0.003299 | 0.003299 | 0.0 | 4.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.04 Modify | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.27 Other | | 0.01183 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 794277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794277 -235.31884 -235.31884 -50.04873 -61.648271 10.398141 -98.896061 -235.31884 0 794300 -235.31962 -235.31962 -13.495971 -8.2590385 -13.448191 -18.780682 -235.31962 0 794400 -235.3197 -235.3197 -3.6510082 -8.5832539 -6.0717042 3.7019335 -235.3197 0 794500 -235.3198 -235.3198 3.8745568 3.1193725 3.4210348 5.0832632 -235.3198 0 794600 -235.31983 -235.31983 6.1985399 5.2782309 7.1663557 6.1510332 -235.31983 0 794700 -235.31983 -235.31983 0.41385618 0.51433187 0.34759011 0.37964656 -235.31983 0 794800 -235.31983 -235.31983 -0.053340228 -0.09521382 0.010443436 -0.075250299 -235.31983 0 794856 -235.31983 -235.31983 -0.0067684293 -0.0063801164 -0.0071943109 -0.0067308604 -235.31983 0 Loop time of 0.291008 on 1 procs for 579 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318843621 -235.319833354 -235.319833354 Force two-norm initial, final = 0.256861 4.20787e-05 Force max component initial, final = 0.21204 1.54139e-05 Final line search alpha, max atom move = 1 1.54139e-05 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15989 | 0.15989 | 0.15989 | 0.0 | 54.94 Neigh | 0.082295 | 0.082295 | 0.082295 | 0.0 | 28.28 Comm | 0.016453 | 0.016453 | 0.016453 | 0.0 | 5.65 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.19 Other | | 0.03173 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 375 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794856 -235.33954 -235.33954 -75.497128 -76.220675 16.145149 -166.41586 -235.33954 0 794900 -235.34094 -235.34094 -32.285954 -49.127026 -39.254338 -8.4764981 -235.34094 0 795000 -235.34168 -235.34168 -5.5441504 0.27719166 -2.9450102 -13.964633 -235.34168 0 795100 -235.34181 -235.34181 5.0835198 2.3042782 3.8753724 9.0709088 -235.34181 0 795200 -235.34186 -235.34186 -4.0337197 -5.7089034 -4.6973452 -1.6949104 -235.34186 0 795300 -235.342 -235.342 -0.096106949 -0.64092007 0.016378934 0.33622029 -235.342 0 795400 -235.34201 -235.34201 0.060639997 0.08932052 0.0014549012 0.091144571 -235.34201 0 795500 -235.34201 -235.34201 0.21973278 0.34250313 0.28179592 0.03489928 -235.34201 0 795600 -235.34201 -235.34201 0.38008397 0.47587671 0.38666467 0.27771055 -235.34201 0 795700 -235.34201 -235.34201 -0.051903013 -0.027697462 0.012444858 -0.14045644 -235.34201 0 795800 -235.34201 -235.34201 0.00058582685 -0.011042068 -0.0042109879 0.017010536 -235.34201 0 795900 -235.34201 -235.34201 0.0082351702 0.014922762 0.0081831117 0.0015996368 -235.34201 0 796000 -235.34201 -235.34201 2.351419e-07 1.0287798e-05 -2.0009903e-05 1.0427531e-05 -235.34201 0 796004 -235.34201 -235.34201 -2.3726435e-07 -4.8687844e-07 -3.0934682e-07 8.4432205e-08 -235.34201 0 Loop time of 0.596911 on 1 procs for 1148 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.339535681 -235.342012783 -235.342012783 Force two-norm initial, final = 0.404964 1.2666e-08 Force max component initial, final = 0.356744 3.77791e-09 Final line search alpha, max atom move = 0.5 1.88896e-09 Iterations, force evaluations = 1148 2295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3416 | 0.3416 | 0.3416 | 0.0 | 57.23 Neigh | 0.15171 | 0.15171 | 0.15171 | 0.0 | 25.42 Comm | 0.0327 | 0.0327 | 0.0327 | 0.0 | 5.48 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.18 Other | | 0.06966 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 650 Dangerous builds = 568 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796004 -235.37406 -235.37406 -19.327037 26.120311 6.2870743 -90.388498 -235.37406 0 796100 -235.37472 -235.37472 -2.6989395 0.92820957 -0.99734901 -8.027679 -235.37472 0 796200 -235.3748 -235.3748 -1.2470428 -1.0138224 -1.1217755 -1.6055305 -235.3748 0 796300 -235.37481 -235.37481 -0.38506258 -0.21891751 -0.27509806 -0.66117215 -235.37481 0 796400 -235.37481 -235.37481 -0.1646728 -0.11726013 -0.24102934 -0.13572894 -235.37481 0 796500 -235.37481 -235.37481 -0.14894248 -0.20589473 -0.087419602 -0.1535131 -235.37481 0 796600 -235.37481 -235.37481 0.05680012 0.069512857 0.037888159 0.062999344 -235.37481 0 796700 -235.37481 -235.37481 -0.024809621 -0.047902947 -0.012897196 -0.013628719 -235.37481 0 796800 -235.37481 -235.37481 -0.029812499 -0.025619814 -0.02522092 -0.038596762 -235.37481 0 796900 -235.37481 -235.37481 -2.5135096e-05 -2.510438e-05 -5.0398127e-06 -4.5261096e-05 -235.37481 0 796928 -235.37481 -235.37481 -9.0412012e-05 -0.00020279247 -0.00013396545 6.5521889e-05 -235.37481 0 Loop time of 0.522031 on 1 procs for 924 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374056724 -235.374812723 -235.374812723 Force two-norm initial, final = 0.211017 2.20307e-06 Force max component initial, final = 0.19372 4.80033e-07 Final line search alpha, max atom move = 1 4.80033e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37439 | 0.37439 | 0.37439 | 0.0 | 71.72 Neigh | 0.073545 | 0.073545 | 0.073545 | 0.0 | 14.09 Comm | 0.021315 | 0.021315 | 0.021315 | 0.0 | 4.08 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.17 Other | | 0.05177 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 334 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796928 -235.40663 -235.40663 23.579325 91.98063 0.37842564 -21.621082 -235.40663 0 797000 -235.40681 -235.40681 -0.11224833 -0.1845656 -0.28359438 0.131415 -235.40681 0 797100 -235.40681 -235.40681 -0.062773941 -0.12789811 0.015588068 -0.076011785 -235.40681 0 797200 -235.40681 -235.40681 -0.13406167 -0.21804312 -0.13383233 -0.050309573 -235.40681 0 797300 -235.40681 -235.40681 0.0084318233 0.011924036 -0.0011286346 0.014500068 -235.40681 0 797400 -235.40681 -235.40681 0.0049905763 0.0090643566 0.01003702 -0.0041296481 -235.40681 0 797500 -235.40681 -235.40681 7.8306858e-05 9.3318343e-05 7.5585216e-05 6.6017014e-05 -235.40681 0 797600 -235.40681 -235.40681 0.00040598401 0.00026435451 -8.6159474e-06 0.00096221346 -235.40681 0 797659 -235.40681 -235.40681 -4.332733e-08 -3.4991675e-06 -5.5237103e-06 8.8928959e-06 -235.40681 0 Loop time of 0.283281 on 1 procs for 731 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 = -235.406634352 -235.406813697 -235.406813697 Force two-norm initial, final = 0.204442 3.00431e-08 Force max component initial, final = 0.197123 1.90632e-08 Final line search alpha, max atom move = 1 1.90632e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21992 | 0.21992 | 0.21992 | 0.0 | 77.63 Neigh | 0.0061176 | 0.0061176 | 0.0061176 | 0.0 | 2.16 Comm | 0.012566 | 0.012566 | 0.012566 | 0.0 | 4.44 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.05 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.26 Other | | 0.04381 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797659 -235.43141 -235.43141 29.52328 100.48659 -7.1837033 -4.7330455 -235.43141 0 797700 -235.43152 -235.43152 0.016715508 -0.058456115 0.088281162 0.020321477 -235.43152 0 797800 -235.43152 -235.43152 -0.0013803525 -0.0001248841 -0.0013661544 -0.002650019 -235.43152 0 797880 -235.43152 -235.43152 -6.7372839e-06 -3.757764e-05 -5.9876461e-06 2.3353434e-05 -235.43152 0 Loop time of 0.09988 on 1 procs for 221 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.431412082 -235.431516243 -235.431516243 Force two-norm initial, final = 0.216753 9.65077e-08 Force max component initial, final = 0.215365 8.04986e-08 Final line search alpha, max atom move = 1 8.04986e-08 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071629 | 0.071629 | 0.071629 | 0.0 | 71.71 Neigh | 0.0082443 | 0.0082443 | 0.0082443 | 0.0 | 8.25 Comm | 0.0046763 | 0.0046763 | 0.0046763 | 0.0 | 4.68 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.25 Other | | 0.01504 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797880 -235.44719 -235.44719 -2.1942954 60.866584 -26.098499 -41.35097 -235.44719 0 797900 -235.44736 -235.44736 -1.9359476 -1.6134923 -2.1986361 -1.9957144 -235.44736 0 798000 -235.44737 -235.44737 -0.36137915 -0.64118457 -0.25233877 -0.19061411 -235.44737 0 798100 -235.44737 -235.44737 -0.086169224 -0.12486153 -0.094757889 -0.038888253 -235.44737 0 798200 -235.44737 -235.44737 -0.0025037495 -0.017001395 -0.028355131 0.037845277 -235.44737 0 798300 -235.44737 -235.44737 0.00036542144 0.016971651 -0.0012584774 -0.01461691 -235.44737 0 798400 -235.44737 -235.44737 0.0017898361 -0.0009307744 0.00022970407 0.0060705787 -235.44737 0 798500 -235.44737 -235.44737 -0.0007092169 -0.00065151907 -6.3194038e-05 -0.0014129376 -235.44737 0 798537 -235.44737 -235.44737 0.0012937966 0.0013660698 0.0013227549 0.0011925652 -235.44737 0 Loop time of 0.237584 on 1 procs for 657 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 = -235.447186632 -235.447368689 -235.447368689 Force two-norm initial, final = 0.169416 5.02361e-06 Force max component initial, final = 0.13046 2.92673e-06 Final line search alpha, max atom move = 1 2.92673e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18676 | 0.18676 | 0.18676 | 0.0 | 78.61 Neigh | 0.0038118 | 0.0038118 | 0.0038118 | 0.0 | 1.60 Comm | 0.010472 | 0.010472 | 0.010472 | 0.0 | 4.41 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.06 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.25 Other | | 0.0358 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 798537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798537 -235.45561 -235.45561 -55.488205 -0.92655841 -53.886444 -111.65161 -235.45561 0 798600 -235.45607 -235.45607 -7.6903832 -19.517743 -17.911415 14.358008 -235.45607 0 798700 -235.45624 -235.45624 6.8698591 8.7261463 8.4556523 3.4277786 -235.45624 0 798800 -235.45631 -235.45631 1.6298093 -0.35592471 -0.057825854 5.3031786 -235.45631 0 798900 -235.45633 -235.45633 -0.62289309 -0.76856 -0.73922507 -0.36089419 -235.45633 0 799000 -235.45634 -235.45634 0.054544415 0.19234143 -0.030613597 0.0019054173 -235.45634 0 799100 -235.45634 -235.45634 0.0086949109 0.0067255893 -0.13004858 0.14940772 -235.45634 0 799200 -235.45634 -235.45634 -0.0034286625 0.0057294273 -0.010712243 -0.0053031716 -235.45634 0 799298 -235.45634 -235.45634 1.5785834e-05 1.3171588e-05 4.7775423e-05 -1.3589509e-05 -235.45634 0 Loop time of 0.408376 on 1 procs for 761 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.455610739 -235.456335725 -235.456335725 Force two-norm initial, final = 0.270811 2.94208e-07 Force max component initial, final = 0.239314 1.024e-07 Final line search alpha, max atom move = 0.5 5.12002e-08 Iterations, force evaluations = 761 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21362 | 0.21362 | 0.21362 | 0.0 | 52.31 Neigh | 0.12624 | 0.12624 | 0.12624 | 0.0 | 30.91 Comm | 0.024324 | 0.024324 | 0.024324 | 0.0 | 5.96 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.17 Other | | 0.04336 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 542 Dangerous builds = 523 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799298 -235.46042 -235.46042 -90.797088 -37.796353 -74.228263 -160.36665 -235.46042 0 799300 -235.46052 -235.46052 36.186063 36.491075 32.712662 39.354451 -235.46052 0 799400 -235.46187 -235.46187 9.8320318 12.63418 10.554458 6.3074568 -235.46187 0 799500 -235.46188 -235.46188 -0.39971541 -0.09355404 -0.43364583 -0.67194638 -235.46188 0 799600 -235.46188 -235.46188 -0.027346186 -0.075671394 -0.030527877 0.024160713 -235.46188 0 799700 -235.46188 -235.46188 0.0048427223 0.031834218 -0.024346755 0.0070407043 -235.46188 0 799800 -235.46188 -235.46188 0.050635088 0.042671468 0.062247902 0.046985895 -235.46188 0 799900 -235.46188 -235.46188 0.013075098 0.0064266487 0.024306114 0.0084925309 -235.46188 0 799901 -235.46188 -235.46188 -0.0077110188 -0.012426732 0.0021386752 -0.012845 -235.46188 0 Loop time of 0.206762 on 1 procs for 603 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.460422959 -235.461879718 -235.461879718 Force two-norm initial, final = 0.393694 4.60956e-05 Force max component initial, final = 0.343698 2.75361e-05 Final line search alpha, max atom move = 1 2.75361e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14961 | 0.14961 | 0.14961 | 0.0 | 72.36 Neigh | 0.018181 | 0.018181 | 0.018181 | 0.0 | 8.79 Comm | 0.0098822 | 0.0098822 | 0.0098822 | 0.0 | 4.78 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.06 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.25 Other | | 0.02846 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 86 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799901 -235.46157 -235.46157 -68.174401 -21.855513 -78.631836 -104.03585 -235.46157 0 800000 -235.46202 -235.46202 -1.9201647 -1.7083947 -1.4159754 -2.6361238 -235.46202 0 800100 -235.46203 -235.46203 -0.019986268 0.3207595 -0.39741323 0.016694928 -235.46203 0 800200 -235.46203 -235.46203 0.017679457 0.039422164 0.0083541507 0.0052620559 -235.46203 0 800293 -235.46203 -235.46203 0.00094646803 0.0011553597 0.0020960545 -0.00041201015 -235.46203 0 Loop time of 0.175391 on 1 procs for 392 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.461568172 -235.462026324 -235.462026324 Force two-norm initial, final = 0.286264 1.32304e-05 Force max component initial, final = 0.222932 4.49191e-06 Final line search alpha, max atom move = 1 4.49191e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12131 | 0.12131 | 0.12131 | 0.0 | 69.16 Neigh | 0.02031 | 0.02031 | 0.02031 | 0.0 | 11.58 Comm | 0.008548 | 0.008548 | 0.008548 | 0.0 | 4.87 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.03 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.21 Other | | 0.0248 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 92 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 : 800293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800293 -235.44934 -235.44934 -10.890973 10.955741 -70.957336 27.328675 -235.44934 0 800300 -235.44943 -235.44943 51.065388 36.494648 46.403427 70.298089 -235.44943 0 800400 -235.4495 -235.4495 0.00099886225 -0.0024546442 -0.0062200893 0.01167132 -235.4495 0 800500 -235.4495 -235.4495 0.00012727596 0.0047928724 -0.0073099672 0.0028989226 -235.4495 0 800600 -235.4495 -235.4495 -0.016943207 -0.012056583 -0.015534576 -0.023238462 -235.4495 0 800700 -235.4495 -235.4495 -2.3145714e-05 0.00034198281 0.00019313514 -0.00060455509 -235.4495 0 800800 -235.4495 -235.4495 1.3433079e-06 -1.3437232e-05 1.998657e-05 -2.5194135e-06 -235.4495 0 800854 -235.4495 -235.4495 -1.1572056e-06 -9.5809319e-07 -1.3718315e-06 -1.141692e-06 -235.4495 0 Loop time of 0.222038 on 1 procs for 561 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 = -235.44933767 -235.449502896 -235.449502896 Force two-norm initial, final = 0.166759 4.38506e-09 Force max component initial, final = 0.15203 2.94033e-09 Final line search alpha, max atom move = 1 2.94033e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16849 | 0.16849 | 0.16849 | 0.0 | 75.88 Neigh | 0.0089335 | 0.0089335 | 0.0089335 | 0.0 | 4.02 Comm | 0.010327 | 0.010327 | 0.010327 | 0.0 | 4.65 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.05 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.26 Other | | 0.03362 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 32 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 : 800854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800854 -235.42115 -235.42115 50.550637 36.227939 -45.625915 161.04989 -235.42115 0 800900 -235.42274 -235.42274 -0.87295724 0.4297773 -1.971444 -1.077205 -235.42274 0 801000 -235.42279 -235.42279 -1.9504698 -1.1273743 -3.2011914 -1.5228437 -235.42279 0 801100 -235.42279 -235.42279 0.43975764 0.36967837 0.43500155 0.514593 -235.42279 0 801200 -235.42279 -235.42279 0.048861414 0.012703509 0.082636364 0.051244368 -235.42279 0 801300 -235.42279 -235.42279 -0.029282201 -0.052211839 -0.027148958 -0.0084858064 -235.42279 0 801400 -235.42279 -235.42279 3.4143777e-05 1.3009765e-05 0.00023667649 -0.00014725493 -235.42279 0 801408 -235.42279 -235.42279 -8.9575922e-05 -0.00010380992 -0.00011838195 -4.6535896e-05 -235.42279 0 Loop time of 0.237564 on 1 procs for 554 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 = -235.42114602 -235.422793359 -235.422793359 Force two-norm initial, final = 0.377851 3.54047e-07 Force max component initial, final = 0.345043 2.53758e-07 Final line search alpha, max atom move = 1 2.53758e-07 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17041 | 0.17041 | 0.17041 | 0.0 | 71.73 Neigh | 0.021128 | 0.021128 | 0.021128 | 0.0 | 8.89 Comm | 0.011245 | 0.011245 | 0.011245 | 0.0 | 4.73 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.05 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.23 Other | | 0.03413 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801408 -235.38252 -235.38252 113.91832 67.801362 -1.5828188 275.53643 -235.38252 0 801500 -235.38618 -235.38618 -2.8314528 -0.031460726 -4.7254726 -3.7374253 -235.38618 0 801600 -235.38622 -235.38622 -0.80807367 -0.63020291 -1.0339049 -0.76011318 -235.38622 0 801700 -235.38622 -235.38622 0.10372069 0.14197732 0.076043527 0.093141226 -235.38622 0 801800 -235.38622 -235.38622 0.060283856 0.019770034 0.069292753 0.091788781 -235.38622 0 801900 -235.38622 -235.38622 0.0083548342 0.0048470498 0.01144681 0.0087706426 -235.38622 0 802000 -235.38622 -235.38622 4.4651658e-05 -9.0490644e-05 0.00020103585 2.3409771e-05 -235.38622 0 802100 -235.38622 -235.38622 5.1504846e-06 -1.8197321e-05 4.8259604e-05 -1.4610829e-05 -235.38622 0 802200 -235.38622 -235.38622 -4.8026604e-08 -4.4927096e-08 -4.347209e-08 -5.5680627e-08 -235.38622 0 802203 -235.38622 -235.38622 -1.8233013e-09 -9.6841108e-09 -4.9374142e-09 9.1516211e-09 -235.38622 0 Loop time of 0.311635 on 1 procs for 795 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.382522185 -235.386224411 -235.386224411 Force two-norm initial, final = 0.622972 3.61945e-11 Force max component initial, final = 0.590358 2.07547e-11 Final line search alpha, max atom move = 1 2.07547e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21494 | 0.21494 | 0.21494 | 0.0 | 68.97 Neigh | 0.037005 | 0.037005 | 0.037005 | 0.0 | 11.87 Comm | 0.015476 | 0.015476 | 0.015476 | 0.0 | 4.97 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.04 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.23 Other | | 0.04335 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 150 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 : 802203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802203 -235.33978 -235.33978 170.81796 90.298693 66.777167 355.37801 -235.33978 0 802300 -235.34445 -235.34445 4.1319584 6.3327771 3.307628 2.75547 -235.34445 0 802400 -235.34455 -235.34455 -0.1208401 -0.34078166 0.26144347 -0.28318209 -235.34455 0 802500 -235.34455 -235.34455 0.19901452 0.02547879 0.41741362 0.15415115 -235.34455 0 802600 -235.34455 -235.34455 -0.23066481 -0.2741583 -0.10856082 -0.3092753 -235.34455 0 802700 -235.34455 -235.34455 -0.026162382 -0.055469513 -0.017545127 -0.0054725055 -235.34455 0 802800 -235.34455 -235.34455 -0.0077537403 -0.011488028 -0.016897708 0.0051245147 -235.34455 0 802900 -235.34455 -235.34455 -0.010918584 -0.020901659 -0.001575607 -0.010278485 -235.34455 0 802941 -235.34455 -235.34455 0.002764917 0.0033213899 0.0022201027 0.0027532585 -235.34455 0 Loop time of 0.295406 on 1 procs for 738 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 = -235.339780022 -235.34455058 -235.34455058 Force two-norm initial, final = 0.813084 1.05422e-05 Force max component initial, final = 0.76158 7.12153e-06 Final line search alpha, max atom move = 1 7.12153e-06 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20438 | 0.20438 | 0.20438 | 0.0 | 69.19 Neigh | 0.035096 | 0.035096 | 0.035096 | 0.0 | 11.88 Comm | 0.014518 | 0.014518 | 0.014518 | 0.0 | 4.91 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.04 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.23 Other | | 0.04062 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802941 -235.2953 -235.2953 202.62211 82.486552 124.07492 401.30487 -235.2953 0 803000 -235.30043 -235.30043 -5.8009564 -3.1006884 -1.2248378 -13.077343 -235.30043 0 803100 -235.30064 -235.30064 1.014511 1.2107989 1.3802285 0.4525054 -235.30064 0 803200 -235.30064 -235.30064 -0.24170763 -0.28136751 -0.24376229 -0.19999309 -235.30064 0 803300 -235.30064 -235.30064 -0.061835794 -0.26991374 0.12680937 -0.042403004 -235.30064 0 803400 -235.30064 -235.30064 -0.0098352952 -0.0095855076 -0.010135862 -0.0097845163 -235.30064 0 803488 -235.30064 -235.30064 0.0035333641 0.0036923075 0.0038114701 0.0030963146 -235.30064 0 Loop time of 0.258446 on 1 procs for 547 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.295300328 -235.300642692 -235.300642692 Force two-norm initial, final = 0.931223 1.32573e-05 Force max component initial, final = 0.860299 8.17306e-06 Final line search alpha, max atom move = 1 8.17306e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16825 | 0.16825 | 0.16825 | 0.0 | 65.10 Neigh | 0.042723 | 0.042723 | 0.042723 | 0.0 | 16.53 Comm | 0.013056 | 0.013056 | 0.013056 | 0.0 | 5.05 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.25 Other | | 0.03369 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 176 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803488 -235.25292 -235.25292 240.40965 105.34993 163.79712 452.08189 -235.25292 0 803500 -235.25895 -235.25895 -69.240519 -94.810338 -85.42873 -27.482488 -235.25895 0 803600 -235.25946 -235.25946 4.974903 16.085405 20.22706 -21.387756 -235.25946 0 803700 -235.25963 -235.25963 -0.42339086 0.35035311 -0.64624018 -0.9742855 -235.25963 0 803800 -235.25964 -235.25964 0.58368917 2.1221306 -1.2115913 0.84052819 -235.25964 0 803900 -235.25964 -235.25964 -0.31130692 -0.34436146 -0.27463641 -0.31492289 -235.25964 0 804000 -235.25964 -235.25964 -0.091943434 -0.070986272 -0.092705821 -0.11213821 -235.25964 0 804100 -235.25964 -235.25964 0.0018597893 0.0046120258 0.020517965 -0.019550622 -235.25964 0 804200 -235.25964 -235.25964 0.0031308867 0.0019943735 0.0050431097 0.002355177 -235.25964 0 804300 -235.25964 -235.25964 -0.0040575253 -0.0021176368 -0.0040162378 -0.0060387012 -235.25964 0 804394 -235.25964 -235.25964 -7.1397496e-06 -1.2014758e-05 1.6295431e-06 -1.1034034e-05 -235.25964 0 Loop time of 0.389716 on 1 procs for 906 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.252916473 -235.259642931 -235.259642931 Force two-norm initial, final = 1.07001 4.42946e-08 Force max component initial, final = 0.969543 2.57903e-08 Final line search alpha, max atom move = 1 2.57903e-08 Iterations, force evaluations = 906 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24451 | 0.24451 | 0.24451 | 0.0 | 62.74 Neigh | 0.075642 | 0.075642 | 0.075642 | 0.0 | 19.41 Comm | 0.020501 | 0.020501 | 0.020501 | 0.0 | 5.26 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.04 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.22 Other | | 0.04805 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 312 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804394 -235.22023 -235.22023 253.42075 120.67083 179.94374 459.64768 -235.22023 0 804400 -235.22445 -235.22445 28.144015 217.73648 -79.298412 -54.006027 -235.22445 0 804500 -235.22535 -235.22535 14.38425 11.043153 10.692601 21.416994 -235.22535 0 804600 -235.22552 -235.22552 -11.336813 -14.875166 -15.470048 -3.6652263 -235.22552 0 804700 -235.22561 -235.22561 -2.2614968 0.93302293 1.3446222 -9.0621353 -235.22561 0 804800 -235.22595 -235.22595 -16.924536 -16.690851 -20.062074 -14.020684 -235.22595 0 804900 -235.22602 -235.22602 0.00061979629 -0.084160923 -0.3614306 0.44745091 -235.22602 0 805000 -235.22603 -235.22603 0.27476735 0.20517825 0.43758124 0.18154256 -235.22603 0 805100 -235.22603 -235.22603 0.018411094 0.054467881 0.0073602249 -0.0065948229 -235.22603 0 805200 -235.22603 -235.22603 -0.0036590808 -0.030613642 -0.00073439952 0.020370799 -235.22603 0 805300 -235.22603 -235.22603 0.00011753411 0.0085488291 0.0021567435 -0.01035297 -235.22603 0 805400 -235.22603 -235.22603 0.010926685 0.010653029 0.01057614 0.011550885 -235.22603 0 805457 -235.22603 -235.22603 -3.8357072e-06 -1.9894559e-05 1.8030615e-05 -9.6431775e-06 -235.22603 0 Loop time of 0.581499 on 1 procs for 1063 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 = -235.220231242 -235.226026331 -235.226026331 Force two-norm initial, final = 1.10287 1.54167e-06 Force max component initial, final = 0.986245 3.48138e-07 Final line search alpha, max atom move = 0.5 1.74069e-07 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31232 | 0.31232 | 0.31232 | 0.0 | 53.71 Neigh | 0.17143 | 0.17143 | 0.17143 | 0.0 | 29.48 Comm | 0.033408 | 0.033408 | 0.033408 | 0.0 | 5.75 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.18 Other | | 0.06312 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 789 Dangerous builds = 753 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805457 -235.19459 -235.19459 283.62784 164.80616 199.29112 486.78623 -235.19459 0 805500 -235.20031 -235.20031 2.0401356 -2.0224069 -2.1449807 10.287794 -235.20031 0 805600 -235.2009 -235.2009 0.19802784 -0.83682367 2.5510324 -1.1201252 -235.2009 0 805700 -235.20095 -235.20095 1.8733815 2.353929 1.9125321 1.3536833 -235.20095 0 805800 -235.20096 -235.20096 -0.099661787 -0.095638044 -0.096730408 -0.10661691 -235.20096 0 805900 -235.20096 -235.20096 0.010067471 0.0084439144 0.10665388 -0.084895383 -235.20096 0 806000 -235.20096 -235.20096 0.0013818587 -0.0044058948 0.0031781087 0.0053733622 -235.20096 0 806100 -235.20096 -235.20096 -1.9200588e-05 0.0045763151 0.0014212395 -0.0060551564 -235.20096 0 806200 -235.20096 -235.20096 0.0090558179 -0.00013787775 0.023944016 0.0033613151 -235.20096 0 806300 -235.20096 -235.20096 -0.0060394399 -0.0046712437 -0.0077733588 -0.0056737172 -235.20096 0 806400 -235.20096 -235.20096 0.002151281 0.0037137649 0.0019048083 0.00083526973 -235.20096 0 806500 -235.20096 -235.20096 -0.00019614548 -0.00074924497 7.4357641e-05 8.6450902e-05 -235.20096 0 806600 -235.20096 -235.20096 7.7464019e-05 3.1974323e-05 0.00016497202 3.5445713e-05 -235.20096 0 806700 -235.20096 -235.20096 2.8083243e-06 1.8801518e-06 2.3217604e-06 4.2230605e-06 -235.20096 0 806800 -235.20096 -235.20096 3.5436024e-07 9.2469607e-07 -6.9840063e-07 8.3678527e-07 -235.20096 0 806811 -235.20096 -235.20096 -8.9692084e-08 -1.6948811e-08 -7.3395402e-08 -1.7873204e-07 -235.20096 0 Loop time of 0.560911 on 1 procs for 1354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194589352 -235.200961048 -235.200961048 Force two-norm initial, final = 1.1947 1.34759e-09 Force max component initial, final = 1.04492 4.11206e-10 Final line search alpha, max atom move = 1 4.11206e-10 Iterations, force evaluations = 1354 2705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40303 | 0.40303 | 0.40303 | 0.0 | 71.85 Neigh | 0.050186 | 0.050186 | 0.050186 | 0.0 | 8.95 Comm | 0.026706 | 0.026706 | 0.026706 | 0.0 | 4.76 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.05 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.23 Other | | 0.07944 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 195 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 : 806811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806811 -235.19589 -235.19589 86.724703 71.163091 50.829568 138.18145 -235.19589 0 806900 -235.19647 -235.19647 0.14729011 0.24117347 0.2475807 -0.04688386 -235.19647 0 807000 -235.19647 -235.19647 0.049608258 0.025731192 0.096737319 0.026356264 -235.19647 0 807100 -235.19647 -235.19647 -0.017082057 -0.052771445 0.061352522 -0.059827248 -235.19647 0 807200 -235.19647 -235.19647 0.024178515 -0.085148679 0.028369918 0.12931431 -235.19647 0 807291 -235.19647 -235.19647 -0.0014466212 -0.0007428148 -0.006794216 0.0031971672 -235.19647 0 Loop time of 0.169801 on 1 procs for 480 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 = -235.195892552 -235.196474204 -235.196474204 Force two-norm initial, final = 0.354353 1.66776e-05 Force max component initial, final = 0.296758 1.45953e-05 Final line search alpha, max atom move = 1 1.45953e-05 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12417 | 0.12417 | 0.12417 | 0.0 | 73.12 Neigh | 0.013803 | 0.013803 | 0.013803 | 0.0 | 8.13 Comm | 0.0078895 | 0.0078895 | 0.0078895 | 0.0 | 4.65 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.23 Other | | 0.02349 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807291 -235.18662 -235.18662 334.23621 235.7557 241.07784 525.87509 -235.18662 0 807300 -235.19181 -235.19181 -33.708151 -42.817576 -44.17409 -14.132786 -235.19181 0 807400 -235.1925 -235.1925 43.659948 38.361967 38.247227 54.370651 -235.1925 0 807500 -235.19269 -235.19269 8.2531513 9.5832143 9.7635088 5.4127308 -235.19269 0 807600 -235.19299 -235.19299 -4.0610032 -8.3794093 2.0833944 -5.8869948 -235.19299 0 807700 -235.19299 -235.19299 -0.13308032 0.35046498 -0.57710977 -0.17259619 -235.19299 0 807800 -235.19299 -235.19299 -0.20420053 -0.06889181 -0.32447679 -0.21923298 -235.19299 0 807900 -235.19299 -235.19299 -0.0063313171 -0.0064704016 -0.0063242022 -0.0061993475 -235.19299 0 808000 -235.19299 -235.19299 -0.0031146952 -0.0034869539 -0.0029403855 -0.002916746 -235.19299 0 808023 -235.19299 -235.19299 -2.8596237e-06 -1.9551246e-06 -2.2671867e-06 -4.3565596e-06 -235.19299 0 Loop time of 0.426295 on 1 procs for 732 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.186621709 -235.192993929 -235.192993929 Force two-norm initial, final = 1.35256 5.43721e-08 Force max component initial, final = 1.12954 1.18508e-08 Final line search alpha, max atom move = 0.5 5.92538e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24224 | 0.24224 | 0.24224 | 0.0 | 56.83 Neigh | 0.11355 | 0.11355 | 0.11355 | 0.0 | 26.64 Comm | 0.023764 | 0.023764 | 0.023764 | 0.0 | 5.57 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.17 Other | | 0.04586 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 477 Dangerous builds = 446 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808023 -235.19297 -235.19297 270.72599 200.79128 225.68096 385.70574 -235.19297 0 808100 -235.19489 -235.19489 -11.376525 -9.3287296 -9.281726 -15.51912 -235.19489 0 808200 -235.19504 -235.19504 -3.9980638 -9.1329461 -9.3677958 6.5065505 -235.19504 0 808300 -235.1951 -235.1951 5.0711059 6.1873691 6.24881 2.7771387 -235.1951 0 808400 -235.19526 -235.19526 1.6517572 1.2474756 0.69259616 3.0151999 -235.19526 0 808500 -235.19532 -235.19532 -1.0416915 -2.1887055 -2.0969919 1.1606228 -235.19532 0 808600 -235.19532 -235.19532 -0.50160687 -0.7055421 -0.72501125 -0.074267272 -235.19532 0 808700 -235.19532 -235.19532 0.032027988 0.10325465 0.18041077 -0.18758146 -235.19532 0 808800 -235.19532 -235.19532 -0.067194358 -0.078235333 -0.067585678 -0.055762063 -235.19532 0 808900 -235.19532 -235.19532 0.04168766 0.062173338 0.033051598 0.029838043 -235.19532 0 809000 -235.19532 -235.19532 0.0030408952 0.0024561113 -0.0025793982 0.0092459726 -235.19532 0 809100 -235.19532 -235.19532 -0.0060017856 -0.010301374 0.010610907 -0.018314889 -235.19532 0 809200 -235.19532 -235.19532 2.1027828e-06 -0.00014005287 9.8702302e-05 4.7658912e-05 -235.19532 0 809300 -235.19532 -235.19532 9.291835e-07 6.5006959e-07 1.351846e-06 7.8563495e-07 -235.19532 0 809400 -235.19532 -235.19532 -2.4574771e-09 -2.872872e-09 6.2120522e-09 -1.0711611e-08 -235.19532 0 809500 -235.19532 -235.19532 -2.3717767e-10 2.2224952e-10 7.884376e-10 -1.7222201e-09 -235.19532 0 809543 -235.19532 -235.19532 -2.7964723e-09 -8.2761499e-10 -2.4830898e-09 -5.0787122e-09 -235.19532 0 Loop time of 0.87343 on 1 procs for 1520 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192970733 -235.195322933 -235.195322933 Force two-norm initial, final = 1.05763 1.2471e-11 Force max component initial, final = 0.828853 1.09145e-11 Final line search alpha, max atom move = 1 1.09145e-11 Iterations, force evaluations = 1520 3040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49996 | 0.49996 | 0.49996 | 0.0 | 57.24 Neigh | 0.22639 | 0.22639 | 0.22639 | 0.0 | 25.92 Comm | 0.048409 | 0.048409 | 0.048409 | 0.0 | 5.54 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.03 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.18 Other | | 0.09684 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 788 Dangerous builds = 753 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809543 -235.1964 -235.1964 259.24598 200.9482 216.81325 359.9765 -235.1964 0 809600 -235.19813 -235.19813 -2.7695898 -7.9592405 -8.132721 7.7831922 -235.19813 0 809700 -235.19825 -235.19825 -0.0050494992 -1.4855018 -1.6070485 3.0774018 -235.19825 0 809800 -235.19831 -235.19831 2.0246475 -0.84390445 -0.85516579 7.7730127 -235.19831 0 809900 -235.19832 -235.19832 1.4011992 0.28514499 3.3706736 0.5477792 -235.19832 0 810000 -235.19832 -235.19832 -0.18390905 0.040236734 -0.20568092 -0.38628298 -235.19832 0 810100 -235.19832 -235.19832 -0.0846582 -0.072377261 -0.087028967 -0.094568372 -235.19832 0 810200 -235.19832 -235.19832 -0.11630953 -0.14533902 -0.077370809 -0.12621876 -235.19832 0 810300 -235.19832 -235.19832 -0.0079145533 0.0080986169 -0.003360734 -0.028481543 -235.19832 0 810400 -235.19832 -235.19832 -0.025862416 -0.039935181 -0.01479556 -0.022856507 -235.19832 0 810500 -235.19832 -235.19832 -0.0018698477 -0.0022726257 0.0066349958 -0.0099719133 -235.19832 0 810600 -235.19832 -235.19832 0.00013117867 -0.0023317501 -0.00049825082 0.003223537 -235.19832 0 810700 -235.19832 -235.19832 0.0057104823 0.0012029474 0.0050382935 0.010890206 -235.19832 0 810800 -235.19832 -235.19832 0.00078098572 0.00086419296 0.00086068597 0.00061807825 -235.19832 0 810852 -235.19832 -235.19832 -6.059267e-05 -5.7749333e-05 -0.00011583583 -8.1928412e-06 -235.19832 0 Loop time of 0.539468 on 1 procs for 1309 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196403483 -235.198322509 -235.198322509 Force two-norm initial, final = 1.00561 2.88365e-07 Force max component initial, final = 0.773842 2.49069e-07 Final line search alpha, max atom move = 1 2.49069e-07 Iterations, force evaluations = 1309 2617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3536 | 0.3536 | 0.3536 | 0.0 | 65.55 Neigh | 0.087754 | 0.087754 | 0.087754 | 0.0 | 16.27 Comm | 0.02736 | 0.02736 | 0.02736 | 0.0 | 5.07 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.04 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.22 Other | | 0.06935 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 390 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810852 -235.20003 -235.20003 230.42495 183.93373 193.12839 314.21272 -235.20003 0 810900 -235.20122 -235.20122 18.694236 8.2277988 8.1457058 39.709203 -235.20122 0 811000 -235.20141 -235.20141 -7.4581397 -8.1682336 -7.066951 -7.1392345 -235.20141 0 811100 -235.20143 -235.20143 0.0078108502 -0.079933065 -0.1986716 0.30203722 -235.20143 0 811200 -235.20143 -235.20143 0.18521522 0.15884954 0.56230228 -0.16550616 -235.20143 0 811300 -235.20143 -235.20143 0.023311745 0.019660896 0.027926011 0.022348328 -235.20143 0 811400 -235.20143 -235.20143 -0.0048610853 -0.0057482791 -0.0049541219 -0.0038808549 -235.20143 0 811444 -235.20143 -235.20143 0.0022471958 0.0019188877 0.0022303913 0.0025923085 -235.20143 0 Loop time of 0.271613 on 1 procs for 592 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200032686 -235.201427609 -235.201427609 Force two-norm initial, final = 0.889866 8.85862e-06 Force max component initial, final = 0.675695 5.57534e-06 Final line search alpha, max atom move = 1 5.57534e-06 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17135 | 0.17135 | 0.17135 | 0.0 | 63.08 Neigh | 0.051151 | 0.051151 | 0.051151 | 0.0 | 18.83 Comm | 0.014192 | 0.014192 | 0.014192 | 0.0 | 5.22 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.21 Other | | 0.03424 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 228 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811444 -235.2033 -235.2033 185.60052 152.19946 154.98194 249.62017 -235.2033 0 811500 -235.2041 -235.2041 -1.9479058 -4.7640779 -3.3540139 2.2743745 -235.2041 0 811600 -235.20415 -235.20415 -0.41568325 -0.13680549 -0.31022247 -0.80002177 -235.20415 0 811700 -235.20415 -235.20415 -0.032514172 0.093120569 -0.27071777 0.080054688 -235.20415 0 811800 -235.20415 -235.20415 0.039625236 -0.061747192 0.042437717 0.13818518 -235.20415 0 811900 -235.20415 -235.20415 0.020664117 0.011806503 -0.0096991025 0.059884951 -235.20415 0 812000 -235.20415 -235.20415 0.020498927 0.02605404 0.02953966 0.0059030815 -235.20415 0 812100 -235.20415 -235.20415 0.011873145 0.024394325 0.0023115715 0.0089135385 -235.20415 0 812200 -235.20415 -235.20415 -0.00034479353 -0.0020180882 0.0036847406 -0.002701033 -235.20415 0 812300 -235.20415 -235.20415 -0.0035094089 -0.0035881694 0.00012480619 -0.0070648635 -235.20415 0 812359 -235.20415 -235.20415 7.4314109e-05 2.682302e-05 0.00012968367 6.6435643e-05 -235.20415 0 Loop time of 0.362046 on 1 procs for 915 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 = -235.203295032 -235.204151037 -235.204151037 Force two-norm initial, final = 0.714584 8.3611e-07 Force max component initial, final = 0.536954 2.79007e-07 Final line search alpha, max atom move = 1 2.79007e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26725 | 0.26725 | 0.26725 | 0.0 | 73.82 Neigh | 0.022484 | 0.022484 | 0.022484 | 0.0 | 6.21 Comm | 0.017186 | 0.017186 | 0.017186 | 0.0 | 4.75 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.05 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.26 Other | | 0.054 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812359 -235.20558 -235.20558 117.90756 97.771305 98.553606 157.39777 -235.20558 0 812400 -235.20589 -235.20589 -1.9813954 -5.9092644 -0.88322396 0.84830227 -235.20589 0 812500 -235.20591 -235.20591 0.66802483 -0.14506609 1.233297 0.91584364 -235.20591 0 812600 -235.20591 -235.20591 0.14067155 0.17182983 0.16016503 0.09001979 -235.20591 0 812700 -235.20591 -235.20591 -0.02079802 0.012922259 -0.048345668 -0.026970652 -235.20591 0 812778 -235.20591 -235.20591 -0.0011302519 -0.0018669405 -0.0017798266 0.00025601147 -235.20591 0 Loop time of 0.168296 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205576611 -235.205908015 -235.205908015 Force two-norm initial, final = 0.453281 6.10353e-06 Force max component initial, final = 0.338658 4.01738e-06 Final line search alpha, max atom move = 1 4.01738e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11613 | 0.11613 | 0.11613 | 0.0 | 69.01 Neigh | 0.021041 | 0.021041 | 0.021041 | 0.0 | 12.50 Comm | 0.0081244 | 0.0081244 | 0.0081244 | 0.0 | 4.83 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.04 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.23 Other | | 0.02254 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812778 -235.2065 -235.2065 38.873828 31.974464 33.418823 51.228195 -235.2065 0 812800 -235.20653 -235.20653 -14.576484 -11.868104 -12.506683 -19.354667 -235.20653 0 812900 -235.20653 -235.20653 -0.36051674 -0.01633303 -0.39637895 -0.66883824 -235.20653 0 813000 -235.20653 -235.20653 -0.035631746 -0.033051241 0.0020701748 -0.075914173 -235.20653 0 813100 -235.20653 -235.20653 -0.038723512 -0.046987574 -0.040761704 -0.028421259 -235.20653 0 813185 -235.20653 -235.20653 0.00043259455 0.00030677208 0.002879058 -0.0018880464 -235.20653 0 Loop time of 0.157174 on 1 procs for 407 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 = -235.206502271 -235.206534969 -235.206534969 Force two-norm initial, final = 0.149021 1.15981e-05 Force max component initial, final = 0.11024 6.19572e-06 Final line search alpha, max atom move = 1 6.19572e-06 Iterations, force evaluations = 407 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11738 | 0.11738 | 0.11738 | 0.0 | 74.68 Neigh | 0.0093727 | 0.0093727 | 0.0093727 | 0.0 | 5.96 Comm | 0.0071476 | 0.0071476 | 0.0071476 | 0.0 | 4.55 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.05 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.23 Other | | 0.02283 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813185 -235.20581 -235.20581 -42.962949 -35.446129 -37.057017 -56.385702 -235.20581 0 813200 -235.20584 -235.20584 6.5147701 1.6519458 1.3981432 16.494221 -235.20584 0 813300 -235.20585 -235.20585 0.53660562 0.29155282 0.23180629 1.0864578 -235.20585 0 813400 -235.20585 -235.20585 -0.14776782 -0.14357383 -0.11638918 -0.18334047 -235.20585 0 813500 -235.20585 -235.20585 0.042139252 0.0039022039 0.022002247 0.1005133 -235.20585 0 813600 -235.20585 -235.20585 -0.0090065619 0.0021572257 -0.013258644 -0.015918267 -235.20585 0 813700 -235.20585 -235.20585 -0.00063131545 0.00026553486 -0.00087092985 -0.0012885513 -235.20585 0 813800 -235.20585 -235.20585 -0.00064592327 0.0013275058 -0.00076554329 -0.0024997323 -235.20585 0 813861 -235.20585 -235.20585 0.0021069476 0.0027040438 0.002447701 0.0011690979 -235.20585 0 Loop time of 0.245371 on 1 procs for 676 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 = -235.205809797 -235.205849208 -235.205849208 Force two-norm initial, final = 0.164559 8.49991e-06 Force max component initial, final = 0.121344 5.81895e-06 Final line search alpha, max atom move = 1 5.81895e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1882 | 0.1882 | 0.1882 | 0.0 | 76.70 Neigh | 0.0071635 | 0.0071635 | 0.0071635 | 0.0 | 2.92 Comm | 0.012672 | 0.012672 | 0.012672 | 0.0 | 5.16 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.06 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.25 Other | | 0.03658 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 34 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 : 813861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813861 -235.20369 -235.20369 -126.31641 -106.17854 -106.56091 -166.20977 -235.20369 0 813900 -235.20402 -235.20402 -1.7418446 -2.1861249 -2.1874098 -0.85199926 -235.20402 0 814000 -235.20404 -235.20404 0.11665181 0.30704572 -0.3265791 0.36948882 -235.20404 0 814100 -235.20404 -235.20404 0.029789051 0.014380492 -0.013008988 0.087995651 -235.20404 0 814200 -235.20404 -235.20404 0.043305221 -0.050713542 0.075479553 0.10514965 -235.20404 0 814300 -235.20404 -235.20404 0.027078166 0.021816334 0.02499092 0.034427244 -235.20404 0 814400 -235.20404 -235.20404 0.00081773018 0.0002876786 0.0030292226 -0.00086371064 -235.20404 0 814472 -235.20404 -235.20404 0.0004796023 0.0011912715 -0.00019113878 0.00043867419 -235.20404 0 Loop time of 0.25464 on 1 procs for 611 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 = -235.203686687 -235.204041448 -235.204041448 Force two-norm initial, final = 0.484126 2.78787e-06 Force max component initial, final = 0.357671 2.56322e-06 Final line search alpha, max atom move = 1 2.56322e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18323 | 0.18323 | 0.18323 | 0.0 | 71.96 Neigh | 0.022029 | 0.022029 | 0.022029 | 0.0 | 8.65 Comm | 0.012099 | 0.012099 | 0.012099 | 0.0 | 4.75 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.22 Other | | 0.03662 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 88 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 : 814472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814472 -235.20041 -235.20041 -197.73249 -164.80232 -168.59314 -259.80202 -235.20041 0 814500 -235.20114 -235.20114 5.4842005 3.9534817 3.8791422 8.6199776 -235.20114 0 814600 -235.20118 -235.20118 -5.7231453 -7.6514084 -7.677558 -1.8404694 -235.20118 0 814700 -235.20128 -235.20128 0.65626283 -0.1475182 0.98136218 1.1349445 -235.20128 0 814800 -235.20128 -235.20128 0.068602902 -0.0068057081 -0.0018289371 0.21444335 -235.20128 0 814900 -235.20128 -235.20128 0.010815675 -0.025451308 0.064904855 -0.0070065237 -235.20128 0 815000 -235.20128 -235.20128 0.03302044 0.044561496 0.009033651 0.045466174 -235.20128 0 815100 -235.20128 -235.20128 0.032550641 -0.068750217 0.044912698 0.12148944 -235.20128 0 815200 -235.20128 -235.20128 0.0020636528 -0.026256151 -0.0039476863 0.036394796 -235.20128 0 815288 -235.20128 -235.20128 -1.2301855e-05 5.9805081e-05 6.6512286e-05 -0.00016322293 -235.20128 0 Loop time of 0.365635 on 1 procs for 816 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20040712 -235.201284937 -235.201284937 Force two-norm initial, final = 0.757456 9.07353e-07 Force max component initial, final = 0.558986 3.51143e-07 Final line search alpha, max atom move = 1 3.51143e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22022 | 0.22022 | 0.22022 | 0.0 | 60.23 Neigh | 0.08087 | 0.08087 | 0.08087 | 0.0 | 22.12 Comm | 0.019957 | 0.019957 | 0.019957 | 0.0 | 5.46 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.04 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.19 Other | | 0.04374 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 354 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815288 -235.19678 -235.19678 -242.97741 -197.92024 -209.42109 -321.59091 -235.19678 0 815300 -235.19804 -235.19804 2.5256053 -5.4056563 13.326446 -0.34397398 -235.19804 0 815400 -235.19816 -235.19816 -0.10575757 0.25977921 0.27465867 -0.85171058 -235.19816 0 815500 -235.19817 -235.19817 -0.16539685 0.0012424953 -0.19666453 -0.30076851 -235.19817 0 815600 -235.19817 -235.19817 -0.016338483 -0.045776785 0.044977041 -0.048215704 -235.19817 0 815700 -235.19817 -235.19817 -2.2478629e-05 0.0027361908 -0.0033107807 0.00050715395 -235.19817 0 815800 -235.19817 -235.19817 -5.8231719e-05 -3.5463627e-05 -8.2430587e-05 -5.6800943e-05 -235.19817 0 815900 -235.19817 -235.19817 4.2843989e-08 1.3168795e-07 6.9145954e-08 -7.2301937e-08 -235.19817 0 815975 -235.19817 -235.19817 7.3597097e-09 8.801297e-09 2.9621716e-09 1.031566e-08 -235.19817 0 Loop time of 0.273023 on 1 procs for 687 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196782649 -235.198174275 -235.198174275 Force two-norm initial, final = 0.932027 3.1674e-11 Force max component initial, final = 0.69176 2.21866e-11 Final line search alpha, max atom move = 1 2.21866e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19501 | 0.19501 | 0.19501 | 0.0 | 71.43 Neigh | 0.025255 | 0.025255 | 0.025255 | 0.0 | 9.25 Comm | 0.013098 | 0.013098 | 0.013098 | 0.0 | 4.80 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.05 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.22 Other | | 0.03892 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815975 -235.19334 -235.19334 -266.38437 -210.4283 -231.10428 -357.62054 -235.19334 0 816000 -235.19493 -235.19493 -10.445283 -9.2525726 -9.2485514 -12.834726 -235.19493 0 816100 -235.19499 -235.19499 -2.3428945 -5.6250784 -5.786689 4.3830838 -235.19499 0 816200 -235.19503 -235.19503 2.7913117 4.9002605 5.010635 -1.5369604 -235.19503 0 816300 -235.19516 -235.19516 -1.4865277 -0.12291913 -0.029690758 -4.3069731 -235.19516 0 816400 -235.19519 -235.19519 0.31615727 -1.5108467 0.70146144 1.7578571 -235.19519 0 816500 -235.19519 -235.19519 -0.025681212 0.049009888 -0.68500821 0.55895469 -235.19519 0 816600 -235.19519 -235.19519 0.041383691 -0.01200307 0.034689244 0.1014649 -235.19519 0 816700 -235.19519 -235.19519 -0.0093822016 -0.032099141 0.070524574 -0.066572038 -235.19519 0 816800 -235.19519 -235.19519 0.0098381178 0.00049240904 0.020736526 0.0082854184 -235.19519 0 816900 -235.19519 -235.19519 -0.012472701 -0.0075841564 -0.017551762 -0.012282183 -235.19519 0 817000 -235.19519 -235.19519 0.0028874942 0.00039405099 0.0057864096 0.0024820218 -235.19519 0 817100 -235.19519 -235.19519 -0.00011998091 6.5594423e-05 0.00052720447 -0.00095274164 -235.19519 0 817105 -235.19519 -235.19519 0.00012616774 0.0012166184 0.0015356909 -0.0023738061 -235.19519 0 Loop time of 0.653075 on 1 procs for 1130 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193338426 -235.195192925 -235.195192925 Force two-norm initial, final = 1.02495 6.69942e-06 Force max component initial, final = 0.769028 5.10406e-06 Final line search alpha, max atom move = 1 5.10406e-06 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4014 | 0.4014 | 0.4014 | 0.0 | 61.46 Neigh | 0.14869 | 0.14869 | 0.14869 | 0.0 | 22.77 Comm | 0.031596 | 0.031596 | 0.031596 | 0.0 | 4.84 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.03 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.18 Other | | 0.06999 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 569 Dangerous builds = 523 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817105 -235.19075 -235.19075 -266.18379 -199.35375 -232.91783 -366.27977 -235.19075 0 817200 -235.19215 -235.19215 20.62721 12.601574 11.975815 37.304241 -235.19215 0 817300 -235.19248 -235.19248 -14.245074 -17.675097 -18.127906 -6.932217 -235.19248 0 817400 -235.19261 -235.19261 -3.7757641 -0.034547293 0.31262962 -11.605375 -235.19261 0 817500 -235.19282 -235.19282 -12.956181 -18.085669 -18.702051 -2.0808219 -235.19282 0 817600 -235.19292 -235.19292 -0.89039037 -0.87708331 -0.22260033 -1.5714875 -235.19292 0 817700 -235.19292 -235.19292 0.50039508 0.086400974 0.50214922 0.91263505 -235.19292 0 817800 -235.19292 -235.19292 1.386151 1.8853853 1.2494085 1.023659 -235.19292 0 817900 -235.19292 -235.19292 -0.0041924767 -0.0055740462 -0.0046039497 -0.0023994342 -235.19292 0 818000 -235.19292 -235.19292 -0.0050934811 -0.0048983089 -0.0039843383 -0.006397796 -235.19292 0 818040 -235.19292 -235.19292 3.207114e-07 5.9556e-06 -1.4822757e-05 9.8292913e-06 -235.19292 0 Loop time of 0.532922 on 1 procs for 935 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.190752081 -235.192918349 -235.192918349 Force two-norm initial, final = 1.03058 2.96445e-07 Force max component initial, final = 0.787379 8.70438e-08 Final line search alpha, max atom move = 0.5 4.35219e-08 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26284 | 0.26284 | 0.26284 | 0.0 | 49.32 Neigh | 0.18364 | 0.18364 | 0.18364 | 0.0 | 34.46 Comm | 0.031912 | 0.031912 | 0.031912 | 0.0 | 5.99 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.15 Other | | 0.05356 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 828 Dangerous builds = 794 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818040 -235.19192 -235.19192 -290.96755 -203.329 -232.89577 -436.67789 -235.19192 0 818100 -235.19455 -235.19455 -45.939174 -41.99585 -42.149887 -53.671786 -235.19455 0 818200 -235.19574 -235.19574 -10.991487 -24.755116 -25.851818 17.632474 -235.19574 0 818300 -235.19619 -235.19619 12.443264 17.027067 17.522725 2.7800005 -235.19619 0 818400 -235.19667 -235.19667 -5.2362899 -7.4392802 -7.6249555 -0.64463407 -235.19667 0 818500 -235.19698 -235.19698 0.90890391 -0.45034893 -0.50887321 3.6859339 -235.19698 0 818600 -235.19704 -235.19704 0.86968915 0.38167882 0.51530417 1.7120845 -235.19704 0 818700 -235.19704 -235.19704 -0.044256841 -0.18095654 -0.068342985 0.116529 -235.19704 0 818800 -235.19704 -235.19704 -0.0051047804 -0.0080000771 -0.0044818304 -0.0028324335 -235.19704 0 818895 -235.19704 -235.19704 0.00049767062 0.0014529454 0.00061420885 -0.00057414236 -235.19704 0 Loop time of 0.503084 on 1 procs for 855 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19192268 -235.19703903 -235.19703903 Force two-norm initial, final = 1.15649 3.64257e-06 Force max component initial, final = 0.938372 3.12065e-06 Final line search alpha, max atom move = 1 3.12065e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24934 | 0.24934 | 0.24934 | 0.0 | 49.56 Neigh | 0.17257 | 0.17257 | 0.17257 | 0.0 | 34.30 Comm | 0.030086 | 0.030086 | 0.030086 | 0.0 | 5.98 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.16 Other | | 0.05016 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 751 Dangerous builds = 656 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818895 -235.21127 -235.21127 -286.44899 -171.73148 -215.40825 -472.20724 -235.21127 0 818900 -235.212 -235.212 42.169393 24.308008 27.647981 74.55219 -235.212 0 819000 -235.21579 -235.21579 -45.789201 -54.850713 -57.206529 -25.310362 -235.21579 0 819100 -235.21693 -235.21693 -10.163071 -0.47023116 1.1888147 -31.207795 -235.21693 0 819200 -235.21736 -235.21736 15.894316 10.537668 9.8487975 27.296481 -235.21736 0 819300 -235.21796 -235.21796 13.058164 10.040568 9.71135 19.422573 -235.21796 0 819400 -235.21826 -235.21826 4.1329061 7.3720175 4.6270142 0.39968651 -235.21826 0 819500 -235.21828 -235.21828 0.085371351 0.10002147 0.09887204 0.057220541 -235.21828 0 819600 -235.21828 -235.21828 0.10868292 -0.6708006 1.3799145 -0.38306519 -235.21828 0 819700 -235.21828 -235.21828 0.13280881 0.43927762 -0.097505124 0.056653932 -235.21828 0 819800 -235.21828 -235.21828 0.15345272 0.20458012 -0.06593747 0.32171551 -235.21828 0 819900 -235.21828 -235.21828 0.16795821 0.28906166 0.028564233 0.18624873 -235.21828 0 820000 -235.21828 -235.21828 -0.040803338 -0.050163041 -0.033527523 -0.038719449 -235.21828 0 820100 -235.21828 -235.21828 -0.0046985651 -0.0018589288 -0.006985132 -0.0052516346 -235.21828 0 820200 -235.21828 -235.21828 -0.00022845398 -0.00082724604 0.00038272457 -0.00024084048 -235.21828 0 820300 -235.21828 -235.21828 -2.9014444e-06 5.4251011e-06 -1.8476474e-05 4.3470402e-06 -235.21828 0 820400 -235.21828 -235.21828 4.1345507e-06 7.1084663e-06 8.3811994e-06 -3.0860137e-06 -235.21828 0 820500 -235.21828 -235.21828 -3.4931764e-07 -2.277301e-06 -4.9606561e-06 6.1900042e-06 -235.21828 0 820600 -235.21828 -235.21828 -5.2149653e-06 -6.0234491e-06 -1.8262728e-06 -7.795174e-06 -235.21828 0 820700 -235.21828 -235.21828 5.797565e-07 8.3582369e-07 1.0448855e-06 -1.4143969e-07 -235.21828 0 820727 -235.21828 -235.21828 3.6097038e-08 -1.3224867e-09 2.0098669e-08 8.9514931e-08 -235.21828 0 Loop time of 0.882659 on 1 procs for 1832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.21127067 -235.218279782 -235.218279782 Force two-norm initial, final = 1.18394 2.22799e-10 Force max component initial, final = 1.01424 1.92308e-10 Final line search alpha, max atom move = 1 1.92308e-10 Iterations, force evaluations = 1832 3661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53334 | 0.53334 | 0.53334 | 0.0 | 60.42 Neigh | 0.19444 | 0.19444 | 0.19444 | 0.0 | 22.03 Comm | 0.047599 | 0.047599 | 0.047599 | 0.0 | 5.39 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.04 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.20 Other | | 0.1052 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 828 Dangerous builds = 733 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820727 -235.24737 -235.24737 -257.30551 -126.06695 -189.32251 -456.52707 -235.24737 0 820800 -235.25453 -235.25453 -10.690829 -9.9825597 -9.8829895 -12.206938 -235.25453 0 820900 -235.25463 -235.25463 -2.7403458 -6.93262 -8.7387464 7.4503291 -235.25463 0 821000 -235.25471 -235.25471 6.4049897 8.8792568 10.043316 0.29239654 -235.25471 0 821100 -235.25476 -235.25476 -6.5349274 -6.1531352 -6.1024424 -7.3492047 -235.25476 0 821200 -235.25481 -235.25481 -1.6191901 -4.3651125 -5.5548231 5.0623654 -235.25481 0 821300 -235.25485 -235.25485 4.5625922 6.2620305 7.066536 0.35921017 -235.25485 0 821400 -235.25488 -235.25488 -6.9020769 -4.2878718 -3.2955131 -13.122846 -235.25488 0 821500 -235.25521 -235.25521 4.9262717 6.7758017 3.8870697 4.1159436 -235.25521 0 821600 -235.25521 -235.25521 0.18254892 0.28436663 0.097809637 0.16547049 -235.25521 0 821700 -235.25521 -235.25521 0.26621022 0.22055431 0.21685714 0.3612192 -235.25521 0 821800 -235.25521 -235.25521 0.99475956 0.86477505 1.0136981 1.1058055 -235.25521 0 821900 -235.25521 -235.25521 0.030597241 0.028368081 0.04278674 0.020636902 -235.25521 0 822000 -235.25521 -235.25521 0.01121001 0.0039478328 0.012926719 0.016755477 -235.25521 0 822100 -235.25521 -235.25521 0.0079390569 0.0087481105 0.010039611 0.0050294497 -235.25521 0 822200 -235.25521 -235.25521 0.00091167122 0.0028984529 0.0069392067 -0.0071026459 -235.25521 0 822300 -235.25521 -235.25521 -5.7087444e-05 -0.00014019361 -0.00013466533 0.00010359661 -235.25521 0 822400 -235.25521 -235.25521 1.4441126e-06 1.7445624e-06 2.4270294e-06 1.607459e-07 -235.25521 0 822500 -235.25521 -235.25521 -7.689318e-09 -1.3017344e-08 1.0581217e-08 -2.0631827e-08 -235.25521 0 822600 -235.25521 -235.25521 -2.2458146e-08 -5.1008648e-08 -1.5745408e-08 -6.2038097e-10 -235.25521 0 822613 -235.25521 -235.25521 5.6049109e-09 1.6787702e-08 4.0311107e-09 -4.0040796e-09 -235.25521 0 Loop time of 0.975757 on 1 procs for 1886 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.247367838 -235.255212855 -235.255212855 Force two-norm initial, final = 1.10662 3.86827e-11 Force max component initial, final = 0.980051 3.60068e-11 Final line search alpha, max atom move = 1 3.60068e-11 Iterations, force evaluations = 1886 3771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54636 | 0.54636 | 0.54636 | 0.0 | 55.99 Neigh | 0.26464 | 0.26464 | 0.26464 | 0.0 | 27.12 Comm | 0.054809 | 0.054809 | 0.054809 | 0.0 | 5.62 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.03 Modify | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 0.19 Other | | 0.1078 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 1220 Dangerous builds = 1083 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822613 -235.29788 -235.29788 -228.70233 -97.616385 -162.03932 -426.4513 -235.29788 0 822700 -235.3043 -235.3043 0.64356441 1.8077023 3.0162934 -2.8933025 -235.3043 0 822800 -235.30441 -235.30441 2.6137073 0.95896333 1.8010809 5.0810777 -235.30441 0 822900 -235.30441 -235.30441 -0.63601136 -0.1218394 -0.9858221 -0.80037258 -235.30441 0 823000 -235.30441 -235.30441 0.0061927965 0.018227473 0.0075254636 -0.007174547 -235.30441 0 823100 -235.30441 -235.30441 0.00093308968 -0.0023072674 0.0014590992 0.0036474373 -235.30441 0 823200 -235.30441 -235.30441 0.0095116446 -0.031217331 0.043125109 0.016627157 -235.30441 0 823300 -235.30441 -235.30441 0.0074042694 -0.012543129 -0.020238672 0.054994609 -235.30441 0 823400 -235.30441 -235.30441 -0.0042171201 -0.0040524078 -0.0054547279 -0.0031442244 -235.30441 0 823500 -235.30441 -235.30441 -1.3198905e-05 -1.4709461e-05 -1.4566555e-05 -1.0320697e-05 -235.30441 0 823600 -235.30441 -235.30441 -2.235554e-06 -3.1361382e-06 -2.3415352e-06 -1.2289887e-06 -235.30441 0 823700 -235.30441 -235.30441 -1.0745135e-08 -1.4259841e-08 -9.1459877e-09 -8.8295756e-09 -235.30441 0 823731 -235.30441 -235.30441 -1.2594187e-08 7.5822184e-10 -1.7164679e-08 -2.1376104e-08 -235.30441 0 Loop time of 0.44884 on 1 procs for 1118 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.297879799 -235.304414559 -235.304414559 Force two-norm initial, final = 1.01359 6.04909e-11 Force max component initial, final = 0.914986 4.58762e-11 Final line search alpha, max atom move = 1 4.58762e-11 Iterations, force evaluations = 1118 2235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32102 | 0.32102 | 0.32102 | 0.0 | 71.52 Neigh | 0.042101 | 0.042101 | 0.042101 | 0.0 | 9.38 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 4.72 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.04 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.23 Other | | 0.06328 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 191 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 : 823731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823731 -235.34988 -235.34988 -166.76829 -57.383853 -106.45012 -336.4709 -235.34988 0 823800 -235.35273 -235.35273 -10.249945 -17.503534 -25.594423 12.348121 -235.35273 0 823900 -235.3533 -235.3533 7.8231032 8.8234861 10.305968 4.3398553 -235.3533 0 824000 -235.35345 -235.35345 -9.5148721 -7.619943 -5.8145922 -15.110081 -235.35345 0 824100 -235.35366 -235.35366 -2.1760954 -1.5035906 -0.79471542 -4.2299803 -235.35366 0 824200 -235.35377 -235.35377 -6.2139215 -5.8680932 -6.9851298 -5.7885414 -235.35377 0 824300 -235.35379 -235.35379 0.051584439 -0.084860124 0.061602229 0.17801121 -235.35379 0 824400 -235.35379 -235.35379 0.0018153454 -0.17226918 0.137869 0.039846214 -235.35379 0 824500 -235.35379 -235.35379 -0.0018498903 0.020815046 -0.043277676 0.016912959 -235.35379 0 824565 -235.35379 -235.35379 0.019028486 0.0068697495 0.021026227 0.029189482 -235.35379 0 Loop time of 0.48354 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.349877623 -235.353788704 -235.353788704 Force two-norm initial, final = 0.777239 7.98742e-05 Force max component initial, final = 0.721591 6.26204e-05 Final line search alpha, max atom move = 1 6.26204e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24451 | 0.24451 | 0.24451 | 0.0 | 50.57 Neigh | 0.16049 | 0.16049 | 0.16049 | 0.0 | 33.19 Comm | 0.028266 | 0.028266 | 0.028266 | 0.0 | 5.85 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.17 Other | | 0.04929 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 695 Dangerous builds = 604 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824565 -235.3933 -235.3933 -147.35303 -90.118554 -62.163786 -289.77674 -235.3933 0 824600 -235.39581 -235.39581 -19.075104 -16.73075 -14.942001 -25.552562 -235.39581 0 824700 -235.39634 -235.39634 15.154157 15.726728 16.774957 12.960785 -235.39634 0 824800 -235.39652 -235.39652 -0.99941135 1.2602259 -12.43026 8.1718 -235.39652 0 824900 -235.39653 -235.39653 -0.80967202 -0.21019076 -1.1499879 -1.0688374 -235.39653 0 825000 -235.39653 -235.39653 -0.030643042 -0.080464615 -0.028457487 0.016992976 -235.39653 0 825100 -235.39653 -235.39653 -0.003596539 -0.0086893746 -0.004110443 0.0020102006 -235.39653 0 825200 -235.39653 -235.39653 -0.013446279 0.0027314468 -0.023787647 -0.019282636 -235.39653 0 825300 -235.39653 -235.39653 0.039792331 0.049321966 0.032252736 0.037802291 -235.39653 0 825400 -235.39653 -235.39653 0.0031918416 0.002579372 0.0036518755 0.0033442773 -235.39653 0 825500 -235.39653 -235.39653 3.3680648e-05 9.4432627e-05 4.5963506e-05 -3.935419e-05 -235.39653 0 825600 -235.39653 -235.39653 2.4974733e-08 7.0789813e-08 2.7363761e-07 -2.6950322e-07 -235.39653 0 825633 -235.39653 -235.39653 1.4923963e-09 -3.997486e-08 3.8280993e-08 6.171056e-09 -235.39653 0 Loop time of 0.451441 on 1 procs for 1068 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.393304343 -235.396533789 -235.396533789 Force two-norm initial, final = 0.674095 3.04205e-10 Force max component initial, final = 0.621248 8.56681e-11 Final line search alpha, max atom move = 0.5 4.2834e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2912 | 0.2912 | 0.2912 | 0.0 | 64.50 Neigh | 0.078805 | 0.078805 | 0.078805 | 0.0 | 17.46 Comm | 0.023198 | 0.023198 | 0.023198 | 0.0 | 5.14 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.04 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.22 Other | | 0.05708 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 335 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825633 -235.42826 -235.42826 -100.96349 -72.705396 -5.1076472 -225.07741 -235.42826 0 825700 -235.43005 -235.43005 21.393428 26.5178 30.73624 6.9262444 -235.43005 0 825800 -235.43063 -235.43063 -11.907035 -12.073157 -12.452204 -11.195744 -235.43063 0 825900 -235.43073 -235.43073 -1.5300361 -4.299686 -6.7537202 6.4632979 -235.43073 0 826000 -235.43089 -235.43089 -16.969385 -17.37831 -15.873527 -17.656317 -235.43089 0 826100 -235.43093 -235.43093 -1.7206686 -1.642868 -0.78499682 -2.734141 -235.43093 0 826200 -235.43093 -235.43093 -0.40189058 -0.18781635 -0.33489916 -0.68295624 -235.43093 0 826300 -235.43093 -235.43093 -0.11127758 -0.11389009 -0.18018112 -0.039761521 -235.43093 0 826400 -235.43093 -235.43093 0.069283953 0.068588251 0.042190374 0.097073235 -235.43093 0 826500 -235.43093 -235.43093 0.027692782 0.060155223 0.017888752 0.0050343711 -235.43093 0 826600 -235.43093 -235.43093 0.017189871 0.020154854 0.037827407 -0.0064126476 -235.43093 0 826700 -235.43093 -235.43093 -0.1054043 -0.09589447 -0.10671549 -0.11360294 -235.43093 0 826800 -235.43093 -235.43093 0.00089729471 0.00093296449 0.00086598171 0.00089293791 -235.43093 0 826900 -235.43093 -235.43093 3.8861219e-06 -1.3222738e-06 3.7744583e-06 9.2061813e-06 -235.43093 0 827000 -235.43093 -235.43093 -8.0840195e-08 -7.763295e-08 -9.5069246e-08 -6.9818389e-08 -235.43093 0 827100 -235.43093 -235.43093 -3.3671545e-08 -3.16765e-08 -3.7697586e-08 -3.164055e-08 -235.43093 0 827152 -235.43093 -235.43093 -3.7412478e-09 -5.6218891e-09 -4.5104186e-09 -1.0914356e-09 -235.43093 0 Loop time of 0.75081 on 1 procs for 1519 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 = -235.428256142 -235.430931873 -235.430931873 Force two-norm initial, final = 0.517611 1.63725e-11 Force max component initial, final = 0.482401 1.20467e-11 Final line search alpha, max atom move = 1 1.20467e-11 Iterations, force evaluations = 1519 3037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46615 | 0.46615 | 0.46615 | 0.0 | 62.09 Neigh | 0.14972 | 0.14972 | 0.14972 | 0.0 | 19.94 Comm | 0.039753 | 0.039753 | 0.039753 | 0.0 | 5.29 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.04 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.21 Other | | 0.0933 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 631 Dangerous builds = 577 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827152 -235.45372 -235.45372 -58.669098 -45.367249 29.417397 -160.05744 -235.45372 0 827200 -235.45551 -235.45551 -8.7283921 -10.941744 -12.284993 -2.9584398 -235.45551 0 827300 -235.45558 -235.45558 0.028033681 0.88067607 -0.037444169 -0.75913086 -235.45558 0 827400 -235.45558 -235.45558 0.03516873 -0.043483927 0.032809432 0.11618069 -235.45558 0 827500 -235.45558 -235.45558 0.021525543 0.021844029 0.030120245 0.012612356 -235.45558 0 827600 -235.45558 -235.45558 -0.0012469923 -0.00060178821 8.0946755e-05 -0.0032201355 -235.45558 0 827700 -235.45558 -235.45558 -6.0016368e-05 -6.1260349e-05 -5.6028246e-05 -6.2760509e-05 -235.45558 0 827800 -235.45558 -235.45558 -4.3888081e-06 -4.0745631e-06 -4.5561525e-06 -4.5357086e-06 -235.45558 0 827859 -235.45558 -235.45558 -6.3665422e-09 -4.6525779e-09 -8.8233477e-09 -5.6237012e-09 -235.45558 0 Loop time of 0.318032 on 1 procs for 707 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.453724624 -235.45557774 -235.45557774 Force two-norm initial, final = 0.3719 8.97182e-11 Force max component initial, final = 0.342984 2.76631e-11 Final line search alpha, max atom move = 0.5 1.38315e-11 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.216 | 0.216 | 0.216 | 0.0 | 67.92 Neigh | 0.042521 | 0.042521 | 0.042521 | 0.0 | 13.37 Comm | 0.015099 | 0.015099 | 0.015099 | 0.0 | 4.75 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.04 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.23 Other | | 0.04357 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 134 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 : 827859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827859 -235.46788 -235.46788 -12.036282 -21.969465 52.062386 -66.201767 -235.46788 0 827900 -235.46838 -235.46838 -1.1455106 -0.76961426 -1.8515299 -0.81538775 -235.46838 0 828000 -235.46838 -235.46838 0.17606178 0.15316013 -0.022999717 0.39802492 -235.46838 0 828100 -235.46838 -235.46838 0.014776404 0.057681819 0.00950067 -0.022853278 -235.46838 0 828200 -235.46838 -235.46838 0.0044531315 0.02710201 -0.024138015 0.010395399 -235.46838 0 828300 -235.46838 -235.46838 6.2493394e-05 4.724245e-05 -1.710751e-05 0.00015734524 -235.46838 0 828376 -235.46838 -235.46838 3.8911947e-06 2.5450903e-06 3.9251126e-06 5.2033812e-06 -235.46838 0 Loop time of 0.19845 on 1 procs for 517 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467880834 -235.468383088 -235.468383088 Force two-norm initial, final = 0.191621 2.42958e-08 Force max component initial, final = 0.141851 1.11526e-08 Final line search alpha, max atom move = 1 1.11526e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15566 | 0.15566 | 0.15566 | 0.0 | 78.44 Neigh | 0.0073504 | 0.0073504 | 0.0073504 | 0.0 | 3.70 Comm | 0.0082095 | 0.0082095 | 0.0082095 | 0.0 | 4.14 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.04 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.22 Other | | 0.02671 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 828376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828376 -235.46939 -235.46939 34.709151 -0.53950634 60.733779 43.933179 -235.46939 0 828400 -235.46947 -235.46947 0.32975676 0.0754319 -0.12527491 1.0391133 -235.46947 0 828500 -235.46948 -235.46948 -0.47897482 -0.30166689 -0.72682757 -0.40843 -235.46948 0 828600 -235.46948 -235.46948 -0.30993705 -0.49309565 -0.23668832 -0.20002717 -235.46948 0 828700 -235.46948 -235.46948 0.0049729716 -0.0042574389 -0.017041211 0.036217565 -235.46948 0 828770 -235.46948 -235.46948 0.0018646215 0.0082834407 -0.011314471 0.0086248944 -235.46948 0 Loop time of 0.17426 on 1 procs for 394 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.469391676 -235.469477606 -235.469477606 Force two-norm initial, final = 0.161177 3.5356e-05 Force max component initial, final = 0.130134 2.42392e-05 Final line search alpha, max atom move = 1 2.42392e-05 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1325 | 0.1325 | 0.1325 | 0.0 | 76.04 Neigh | 0.011529 | 0.011529 | 0.011529 | 0.0 | 6.62 Comm | 0.0072968 | 0.0072968 | 0.0072968 | 0.0 | 4.19 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.04 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.21 Other | | 0.0225 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 46 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 : 828770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828770 -235.46363 -235.46363 64.349101 16.787591 54.027284 122.23243 -235.46363 0 828800 -235.46456 -235.46456 -1.0337671 -0.063453829 -1.9897084 -1.0481391 -235.46456 0 828900 -235.46462 -235.46462 1.0027069 1.1363413 1.1432662 0.72851327 -235.46462 0 829000 -235.46462 -235.46462 -0.044653241 -0.03732158 -0.05844804 -0.038190102 -235.46462 0 829100 -235.46462 -235.46462 -0.013195782 0.0050171927 -0.010605874 -0.033998666 -235.46462 0 829200 -235.46462 -235.46462 -0.062747945 -0.049585606 -0.053929862 -0.084728368 -235.46462 0 829300 -235.46462 -235.46462 -0.010730737 -0.0080404205 -0.01223248 -0.011919311 -235.46462 0 829400 -235.46462 -235.46462 -0.0019150265 -0.0025010991 -0.01008055 0.0068365693 -235.46462 0 829500 -235.46462 -235.46462 -0.012862178 -0.012440918 -0.013069124 -0.013076492 -235.46462 0 829600 -235.46462 -235.46462 -3.3005798e-05 -0.00018019321 -0.00015952232 0.00024069814 -235.46462 0 829700 -235.46462 -235.46462 1.2732733e-05 6.5459674e-06 1.3012757e-05 1.8639473e-05 -235.46462 0 829787 -235.46462 -235.46462 -2.6733394e-08 -1.0885256e-08 -2.5832879e-08 -4.3482048e-08 -235.46462 0 Loop time of 0.377991 on 1 procs for 1017 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 = -235.463630931 -235.464619424 -235.464619424 Force two-norm initial, final = 0.294303 1.16571e-10 Force max component initial, final = 0.261928 9.31549e-11 Final line search alpha, max atom move = 1 9.31549e-11 Iterations, force evaluations = 1017 2033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29119 | 0.29119 | 0.29119 | 0.0 | 77.04 Neigh | 0.012844 | 0.012844 | 0.012844 | 0.0 | 3.40 Comm | 0.016715 | 0.016715 | 0.016715 | 0.0 | 4.42 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.05 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.26 Other | | 0.05609 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 48 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 : 829787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829787 -235.45595 -235.45595 34.283191 -14.997147 30.215201 87.631519 -235.45595 0 829800 -235.45642 -235.45642 -5.0563401 -7.4345561 -6.928834 -0.80563036 -235.45642 0 829900 -235.45652 -235.45652 -0.5826643 -0.61089528 -0.65018468 -0.48691294 -235.45652 0 830000 -235.45652 -235.45652 -0.011217535 0.0091481938 0.028864759 -0.071665557 -235.45652 0 830100 -235.45652 -235.45652 -0.18392819 -0.1882989 -0.19509718 -0.16838848 -235.45652 0 830200 -235.45652 -235.45652 0.012215696 0.043947108 0.030014633 -0.037314653 -235.45652 0 830300 -235.45652 -235.45652 0.0033033005 -0.011498265 0.00049461629 0.02091355 -235.45652 0 830400 -235.45652 -235.45652 0.00099806378 0.0073204703 -0.0010901994 -0.0032360796 -235.45652 0 830500 -235.45652 -235.45652 -3.4606817e-05 3.658022e-05 -0.00013245227 -7.9483968e-06 -235.45652 0 830600 -235.45652 -235.45652 4.8162364e-07 2.9395428e-05 -2.1866771e-06 -2.576388e-05 -235.45652 0 830696 -235.45652 -235.45652 4.1888575e-08 2.0960542e-08 4.5573163e-08 5.913202e-08 -235.45652 0 Loop time of 0.346493 on 1 procs for 909 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.455953204 -235.45651771 -235.45651771 Force two-norm initial, final = 0.206822 1.74054e-10 Force max component initial, final = 0.187807 1.26699e-10 Final line search alpha, max atom move = 1 1.26699e-10 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25919 | 0.25919 | 0.25919 | 0.0 | 74.80 Neigh | 0.021413 | 0.021413 | 0.021413 | 0.0 | 6.18 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 4.55 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.04 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.26 Other | | 0.04907 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830696 -235.4421 -235.4421 -20.058173 -75.907558 3.5434506 12.18959 -235.4421 0 830700 -235.44214 -235.44214 1.9253614 4.2834821 4.2371083 -2.7445061 -235.44214 0 830800 -235.4422 -235.4422 -0.0044669726 0.010913062 -0.018974753 -0.0053392261 -235.4422 0 830900 -235.4422 -235.4422 -0.0001007115 0.0013737071 -0.0011683697 -0.00050747188 -235.4422 0 831000 -235.4422 -235.4422 0.001229876 0.0027565349 0.0041565015 -0.0032234084 -235.4422 0 831087 -235.4422 -235.4422 1.6292373e-05 7.3996124e-05 3.8052282e-07 -2.5499528e-05 -235.4422 0 Loop time of 0.154986 on 1 procs for 391 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 = -235.442099413 -235.442203377 -235.442203377 Force two-norm initial, final = 0.166058 1.69002e-07 Force max component initial, final = 0.162689 1.58651e-07 Final line search alpha, max atom move = 1 1.58651e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11843 | 0.11843 | 0.11843 | 0.0 | 76.41 Neigh | 0.0053067 | 0.0053067 | 0.0053067 | 0.0 | 3.42 Comm | 0.0069911 | 0.0069911 | 0.0069911 | 0.0 | 4.51 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.04 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.25 Other | | 0.0238 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831087 -235.41933 -235.41933 -55.14043 -119.98072 -14.300694 -31.139882 -235.41933 0 831100 -235.4194 -235.4194 0.19117957 1.5597527 0.35401506 -1.3402291 -235.4194 0 831200 -235.41941 -235.41941 0.1247531 0.026304029 0.09349996 0.25445531 -235.41941 0 831300 -235.41941 -235.41941 0.0016480015 0.0014218873 0.015994248 -0.012472131 -235.41941 0 831374 -235.41941 -235.41941 -0.00023425693 0.0033101064 -0.005093223 0.0010803459 -235.41941 0 Loop time of 0.104227 on 1 procs for 287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.419326256 -235.419412363 -235.419412363 Force two-norm initial, final = 0.26754 1.36033e-05 Force max component initial, final = 0.257134 1.09107e-05 Final line search alpha, max atom move = 1 1.09107e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074154 | 0.074154 | 0.074154 | 0.0 | 71.15 Neigh | 0.010474 | 0.010474 | 0.010474 | 0.0 | 10.05 Comm | 0.0050306 | 0.0050306 | 0.0050306 | 0.0 | 4.83 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.05 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.21 Other | | 0.01429 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831374 -235.38859 -235.38859 -55.783095 -122.52618 -21.521422 -23.301682 -235.38859 0 831400 -235.38869 -235.38869 -5.2376999 -3.1447458 -1.2295372 -11.338817 -235.38869 0 831500 -235.38869 -235.38869 0.059518306 0.42922252 0.060090873 -0.31075848 -235.38869 0 831600 -235.38869 -235.38869 0.35898049 0.63857565 0.32866 0.10970582 -235.38869 0 831700 -235.38869 -235.38869 -0.011479396 -0.0113052 -0.0091884712 -0.013944516 -235.38869 0 831800 -235.38869 -235.38869 0.0080775461 0.0080850964 0.0087417295 0.0074058123 -235.38869 0 831900 -235.38869 -235.38869 2.0299993e-06 -3.0351865e-05 -6.1894612e-07 3.7060809e-05 -235.38869 0 832000 -235.38869 -235.38869 1.42506e-05 1.5930747e-05 1.3318729e-05 1.3502323e-05 -235.38869 0 832100 -235.38869 -235.38869 -3.9200546e-07 1.9538063e-06 -5.8299632e-07 -2.5468263e-06 -235.38869 0 832128 -235.38869 -235.38869 4.97067e-08 1.1900471e-07 -3.5844739e-07 3.8856278e-07 -235.38869 0 Loop time of 0.297435 on 1 procs for 754 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 = -235.388589382 -235.388693445 -235.388693445 Force two-norm initial, final = 0.271598 1.47162e-09 Force max component initial, final = 0.262557 8.32403e-10 Final line search alpha, max atom move = 1 8.32403e-10 Iterations, force evaluations = 754 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23136 | 0.23136 | 0.23136 | 0.0 | 77.78 Neigh | 0.0059943 | 0.0059943 | 0.0059943 | 0.0 | 2.02 Comm | 0.013142 | 0.013142 | 0.013142 | 0.0 | 4.42 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.05 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.24 Other | | 0.04607 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832128 -235.35449 -235.35449 -24.30896 -76.376971 -25.666119 29.116209 -235.35449 0 832200 -235.35478 -235.35478 -3.7244945 -10.958457 -6.5569292 6.3419024 -235.35478 0 832300 -235.35483 -235.35483 -0.20995149 0.12468632 -0.28980443 -0.46473636 -235.35483 0 832400 -235.35483 -235.35483 -0.52742759 -0.28741221 -0.54307209 -0.75179847 -235.35483 0 832500 -235.35483 -235.35483 0.030443838 0.081342416 0.056959246 -0.046970147 -235.35483 0 832600 -235.35483 -235.35483 0.027345628 -0.0092355449 0.026143255 0.065129174 -235.35483 0 832700 -235.35483 -235.35483 -0.02879202 -0.028258607 -0.031880892 -0.026236563 -235.35483 0 832800 -235.35483 -235.35483 0.0086221796 0.014186366 0.02090936 -0.0092291873 -235.35483 0 832900 -235.35483 -235.35483 -3.5220033e-05 2.7451196e-05 -0.00013773428 4.6229822e-06 -235.35483 0 832972 -235.35483 -235.35483 1.6736017e-05 1.7630898e-05 1.6114157e-05 1.6462996e-05 -235.35483 0 Loop time of 0.374292 on 1 procs for 844 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 = -235.354494128 -235.354829689 -235.354829689 Force two-norm initial, final = 0.187777 6.22126e-08 Force max component initial, final = 0.163645 3.77846e-08 Final line search alpha, max atom move = 1 3.77846e-08 Iterations, force evaluations = 844 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25515 | 0.25515 | 0.25515 | 0.0 | 68.17 Neigh | 0.049275 | 0.049275 | 0.049275 | 0.0 | 13.16 Comm | 0.018526 | 0.018526 | 0.018526 | 0.0 | 4.95 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.23 Other | | 0.05035 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 226 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832972 -235.32704 -235.32704 51.750996 38.30356 -9.4200554 126.36948 -235.32704 0 833000 -235.32816 -235.32816 -22.192696 63.559727 12.248355 -142.38617 -235.32816 0 833100 -235.32882 -235.32882 -1.1134535 -1.5183581 -0.61019001 -1.2118124 -235.32882 0 833200 -235.32884 -235.32884 -0.050169339 0.020737013 0.10303971 -0.27428474 -235.32884 0 833300 -235.32884 -235.32884 0.0092932256 -0.037041995 0.0052076546 0.059714017 -235.32884 0 833400 -235.32884 -235.32884 0.0012922757 -0.0036107808 0.0035895652 0.0038980428 -235.32884 0 833500 -235.32884 -235.32884 5.8768992e-05 -6.3781889e-05 0.00033608269 -9.5993831e-05 -235.32884 0 833516 -235.32884 -235.32884 0.00016236015 0.0011434742 0.00084686902 -0.0015032627 -235.32884 0 Loop time of 0.247347 on 1 procs for 544 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 = -235.327040178 -235.328836169 -235.328836169 Force two-norm initial, final = 0.294251 4.56912e-06 Force max component initial, final = 0.270748 3.22006e-06 Final line search alpha, max atom move = 1 3.22006e-06 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15881 | 0.15881 | 0.15881 | 0.0 | 64.21 Neigh | 0.044616 | 0.044616 | 0.044616 | 0.0 | 18.04 Comm | 0.012618 | 0.012618 | 0.012618 | 0.0 | 5.10 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.20 Other | | 0.0307 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 185 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 : 833516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833516 -235.31855 -235.31855 83.894979 110.72495 -9.9519946 150.91198 -235.31855 0 833600 -235.32067 -235.32067 0.57742068 0.45984138 -1.0913992 2.3638199 -235.32067 0 833700 -235.32071 -235.32071 -0.054186632 0.095784935 0.83454878 -1.0928936 -235.32071 0 833800 -235.32071 -235.32071 -0.40374277 -0.33581532 -0.40216223 -0.47325076 -235.32071 0 833900 -235.32071 -235.32071 -0.0079339227 -0.014104429 -0.037231176 0.027533837 -235.32071 0 834000 -235.32071 -235.32071 0.0018549677 0.0010610269 0.0036294914 0.00087438472 -235.32071 0 834082 -235.32071 -235.32071 -0.0001743666 2.1267914e-06 0.00011584213 -0.00064106873 -235.32071 0 Loop time of 0.21715 on 1 procs for 566 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318553762 -235.320711984 -235.320711984 Force two-norm initial, final = 0.41014 1.51317e-06 Force max component initial, final = 0.323398 1.37361e-06 Final line search alpha, max atom move = 1 1.37361e-06 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15441 | 0.15441 | 0.15441 | 0.0 | 71.11 Neigh | 0.022539 | 0.022539 | 0.022539 | 0.0 | 10.38 Comm | 0.010384 | 0.010384 | 0.010384 | 0.0 | 4.78 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.03 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.22 Other | | 0.02926 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 113 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834082 -235.32087 -235.32087 -3.1264311 -4.3590626 0.7578771 -5.7781079 -235.32087 0 834100 -235.32087 -235.32087 0.057893666 0.1976506 -0.044913531 0.020943928 -235.32087 0 834200 -235.32087 -235.32087 -0.29059676 -0.39482342 -0.31886004 -0.15810682 -235.32087 0 834300 -235.32087 -235.32087 0.0035798145 -0.0038823092 0.0088692943 0.0057524584 -235.32087 0 834400 -235.32087 -235.32087 0.0038198215 0.0047360512 -0.0046602909 0.011383704 -235.32087 0 834447 -235.32087 -235.32087 4.0869515e-06 -2.4045328e-05 2.4452899e-05 1.1853283e-05 -235.32087 0 Loop time of 0.136736 on 1 procs for 365 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 = -235.320866741 -235.320870255 -235.320870255 Force two-norm initial, final = 0.0159423 7.84836e-07 Force max component initial, final = 0.0123856 1.57555e-07 Final line search alpha, max atom move = 1 1.57555e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10732 | 0.10732 | 0.10732 | 0.0 | 78.49 Neigh | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 1.35 Comm | 0.0060513 | 0.0060513 | 0.0060513 | 0.0 | 4.43 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.05 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.26 Other | | 0.0211 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 834447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834447 -235.32853 -235.32853 -69.194955 -91.3417 15.38766 -131.63082 -235.32853 0 834500 -235.33061 -235.33061 -36.281168 -21.00721 -49.65089 -38.185405 -235.33061 0 834600 -235.33068 -235.33068 0.02619237 -0.96411604 0.24541063 0.79728252 -235.33068 0 834700 -235.33068 -235.33068 -0.010309664 -0.010145106 -0.021055758 0.00027186995 -235.33068 0 834800 -235.33068 -235.33068 0.13855931 0.12459844 0.086457968 0.20462154 -235.33068 0 834900 -235.33068 -235.33068 -0.0026934902 0.03002987 -0.00054777693 -0.037562564 -235.33068 0 835000 -235.33068 -235.33068 0.0046343756 -0.002168264 -0.0025054892 0.01857688 -235.33068 0 835100 -235.33068 -235.33068 -0.00080465805 0.0020286053 0.00048729406 -0.0049298735 -235.33068 0 835160 -235.33068 -235.33068 -2.5047776e-05 -0.0001217633 8.5823583e-05 -3.9203615e-05 -235.33068 0 Loop time of 0.269208 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.328529576 -235.330676197 -235.330676197 Force two-norm initial, final = 0.352895 2.75006e-06 Force max component initial, final = 0.282152 5.6555e-07 Final line search alpha, max atom move = 0.5 2.82775e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19389 | 0.19389 | 0.19389 | 0.0 | 72.02 Neigh | 0.024009 | 0.024009 | 0.024009 | 0.0 | 8.92 Comm | 0.012696 | 0.012696 | 0.012696 | 0.0 | 4.72 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.27 Other | | 0.03776 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835160 -235.35619 -235.35619 -53.949475 -44.921021 15.356683 -132.28409 -235.35619 0 835200 -235.35712 -235.35712 22.825359 4.2852294 14.846102 49.344746 -235.35712 0 835300 -235.35779 -235.35779 -11.791864 -18.622743 -14.465542 -2.2873065 -235.35779 0 835400 -235.35791 -235.35791 -2.635389 1.5293256 -0.89412116 -8.5413715 -235.35791 0 835500 -235.35803 -235.35803 0.76744025 0.35559374 -0.036610582 1.9833376 -235.35803 0 835600 -235.35805 -235.35805 0.12692089 0.25302635 0.14509364 -0.017357312 -235.35805 0 835700 -235.35805 -235.35805 -0.021002737 -0.037624538 0.044212739 -0.069596411 -235.35805 0 835800 -235.35805 -235.35805 -0.00019443082 -0.0039869392 0.0015471625 0.0018564843 -235.35805 0 835900 -235.35805 -235.35805 4.2061552e-05 8.3874319e-05 8.4256415e-05 -4.194608e-05 -235.35805 0 836000 -235.35805 -235.35805 -6.2016108e-05 -7.4838434e-05 -8.3070378e-05 -2.8139511e-05 -235.35805 0 836100 -235.35805 -235.35805 9.243042e-05 7.5701254e-05 7.8224066e-05 0.00012336594 -235.35805 0 836110 -235.35805 -235.35805 1.2714951e-05 -1.392104e-05 1.3525495e-05 3.8540398e-05 -235.35805 0 Loop time of 0.496695 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 = -235.3561936 -235.358047429 -235.358047429 Force two-norm initial, final = 0.312219 1.12216e-07 Force max component initial, final = 0.28347 8.26064e-08 Final line search alpha, max atom move = 1 8.26064e-08 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28148 | 0.28148 | 0.28148 | 0.0 | 56.67 Neigh | 0.1282 | 0.1282 | 0.1282 | 0.0 | 25.81 Comm | 0.028023 | 0.028023 | 0.028023 | 0.0 | 5.64 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.18 Other | | 0.0579 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 521 Dangerous builds = 452 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836110 -235.39169 -235.39169 23.70751 74.920705 24.450485 -28.24866 -235.39169 0 836200 -235.392 -235.392 -0.39013878 -0.88651281 -0.056386323 -0.22751722 -235.392 0 836300 -235.392 -235.392 0.51581292 0.4270447 0.64646567 0.4739284 -235.392 0 836400 -235.392 -235.392 0.025989852 -0.087373463 0.034390483 0.13095253 -235.392 0 836500 -235.392 -235.392 -0.0054352767 -0.0074034124 -0.0066798855 -0.0022225323 -235.392 0 836600 -235.392 -235.392 1.3269132e-05 -9.1349135e-06 1.4865008e-05 3.40773e-05 -235.392 0 836700 -235.392 -235.392 4.1135309e-07 1.2050318e-06 2.0426949e-07 -1.7524202e-07 -235.392 0 836715 -235.392 -235.392 6.486518e-10 -1.339189e-08 -1.4279062e-08 2.9616908e-08 -235.392 0 Loop time of 0.22327 on 1 procs for 605 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.391693608 -235.391998789 -235.391998789 Force two-norm initial, final = 0.183597 1.21493e-10 Force max component initial, final = 0.160518 6.34731e-11 Final line search alpha, max atom move = 1 6.34731e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16773 | 0.16773 | 0.16773 | 0.0 | 75.13 Neigh | 0.011636 | 0.011636 | 0.011636 | 0.0 | 5.21 Comm | 0.010283 | 0.010283 | 0.010283 | 0.0 | 4.61 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.05 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.25 Other | | 0.03294 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 48 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 : 836715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836715 -235.42197 -235.42197 58.466702 125.13195 22.375213 27.892944 -235.42197 0 836800 -235.42207 -235.42207 0.3389001 0.32875708 0.3046294 0.38331381 -235.42207 0 836900 -235.42207 -235.42207 -0.0075653177 -0.012705608 -0.066229138 0.056238794 -235.42207 0 837000 -235.42207 -235.42207 -0.082154771 -0.055763324 -0.10827051 -0.082430482 -235.42207 0 837100 -235.42207 -235.42207 -0.0088340088 -0.0041289161 -0.021621601 -0.00075150931 -235.42207 0 837200 -235.42207 -235.42207 -0.0037595444 -0.0021877783 -0.0049594605 -0.0041313945 -235.42207 0 837300 -235.42207 -235.42207 -0.016575149 -0.018291249 -0.019689115 -0.011745082 -235.42207 0 837344 -235.42207 -235.42207 -0.0015971776 0.0051423504 -0.0012833622 -0.0086505209 -235.42207 0 Loop time of 0.254625 on 1 procs for 629 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.421973683 -235.42207447 -235.42207447 Force two-norm initial, final = 0.27913 2.2818e-05 Force max component initial, final = 0.26811 1.85399e-05 Final line search alpha, max atom move = 1 1.85399e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18055 | 0.18055 | 0.18055 | 0.0 | 70.91 Neigh | 0.025073 | 0.025073 | 0.025073 | 0.0 | 9.85 Comm | 0.012229 | 0.012229 | 0.012229 | 0.0 | 4.80 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.04 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.23 Other | | 0.03609 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 90 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 : 837344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837344 -235.44392 -235.44392 52.775652 116.59183 12.762244 28.972887 -235.44392 0 837400 -235.444 -235.444 1.4469208 0.59146756 3.3842112 0.36508378 -235.444 0 837500 -235.444 -235.444 0.050803967 0.059818141 0.10600982 -0.013416061 -235.444 0 837600 -235.444 -235.444 0.011345329 -0.032653336 -0.046844026 0.11353335 -235.444 0 837700 -235.444 -235.444 0.029530158 0.032090279 0.037115323 0.019384871 -235.444 0 837800 -235.444 -235.444 -5.0477618e-05 0.00037268424 -0.00037730046 -0.00014681663 -235.444 0 837900 -235.444 -235.444 2.4286646e-05 0.00015200805 -5.5942642e-05 -2.3205469e-05 -235.444 0 838000 -235.444 -235.444 1.8368264e-06 2.5713198e-06 1.4665696e-06 1.4725899e-06 -235.444 0 838055 -235.444 -235.444 1.4773309e-07 1.8575735e-07 1.3623531e-07 1.2120661e-07 -235.444 0 Loop time of 0.324112 on 1 procs for 711 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.443918961 -235.444000973 -235.444000973 Force two-norm initial, final = 0.259015 8.27731e-10 Force max component initial, final = 0.249844 3.9789e-10 Final line search alpha, max atom move = 1 3.9789e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26789 | 0.26789 | 0.26789 | 0.0 | 82.66 Neigh | 0.0038531 | 0.0038531 | 0.0038531 | 0.0 | 1.19 Comm | 0.011527 | 0.011527 | 0.011527 | 0.0 | 3.56 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.04 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.21 Other | | 0.04002 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838055 -235.45745 -235.45745 16.913317 70.501679 -5.5625897 -14.199139 -235.45745 0 838100 -235.45753 -235.45753 -3.1381532 -8.2728507 -7.2917371 6.1501282 -235.45753 0 838200 -235.45756 -235.45756 0.0074472175 0.044094119 0.12410609 -0.14585855 -235.45756 0 838300 -235.45756 -235.45756 0.048566902 0.057596211 0.013027619 0.075076877 -235.45756 0 838400 -235.45756 -235.45756 0.0013868986 0.00097232932 0.00089384451 0.0022945219 -235.45756 0 838500 -235.45756 -235.45756 -0.00059216171 -0.00033127318 -0.00075074008 -0.00069447187 -235.45756 0 838563 -235.45756 -235.45756 -5.4913073e-05 0.00011689855 6.9308274e-05 -0.00035094604 -235.45756 0 Loop time of 0.210449 on 1 procs for 508 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 = -235.457445036 -235.457555345 -235.457555345 Force two-norm initial, final = 0.155751 9.34038e-07 Force max component initial, final = 0.151096 7.52294e-07 Final line search alpha, max atom move = 1 7.52294e-07 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13156 | 0.13156 | 0.13156 | 0.0 | 62.51 Neigh | 0.041933 | 0.041933 | 0.041933 | 0.0 | 19.93 Comm | 0.01102 | 0.01102 | 0.01102 | 0.0 | 5.24 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.19 Other | | 0.02545 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 188 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838563 -235.46467 -235.46467 -35.048818 9.772856 -32.591823 -82.327488 -235.46467 0 838600 -235.46521 -235.46521 0.42766926 1.1500673 1.6951098 -1.5621693 -235.46521 0 838700 -235.46523 -235.46523 -1.1547606 -1.6842208 0.52347037 -2.3035314 -235.46523 0 838800 -235.46523 -235.46523 -0.16794242 0.018456415 -0.41444669 -0.10783698 -235.46523 0 838900 -235.46523 -235.46523 -0.0034691781 -0.0041218712 -0.00067493591 -0.0056107273 -235.46523 0 839000 -235.46523 -235.46523 0.0011180938 0.0061145664 -0.016129863 0.013369579 -235.46523 0 839099 -235.46523 -235.46523 0.00035571013 0.0012180517 -0.00121291 0.0010619886 -235.46523 0 Loop time of 0.335942 on 1 procs for 536 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464674264 -235.465231107 -235.465231107 Force two-norm initial, final = 0.195725 4.60985e-06 Force max component initial, final = 0.176449 2.60975e-06 Final line search alpha, max atom move = 1 2.60975e-06 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26752 | 0.26752 | 0.26752 | 0.0 | 79.63 Neigh | 0.015937 | 0.015937 | 0.015937 | 0.0 | 4.74 Comm | 0.0094109 | 0.0094109 | 0.0094109 | 0.0 | 2.80 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.14 Other | | 0.04253 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 74 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 : 839099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839099 -235.46884 -235.46884 -64.899299 -22.444136 -54.845643 -117.40812 -235.46884 0 839100 -235.46887 -235.46887 -0.92096418 36.680836 7.5596916 -47.003421 -235.46887 0 839200 -235.46975 -235.46975 -0.6935594 -0.5009009 -0.75080499 -0.82897231 -235.46975 0 839300 -235.46976 -235.46976 -0.01248417 -0.054183775 -0.035940952 0.052672218 -235.46976 0 839400 -235.46976 -235.46976 0.036053036 3.6370186e-05 0.1288658 -0.02074306 -235.46976 0 839500 -235.46976 -235.46976 0.00271938 0.0044108689 -0.0019635008 0.005710772 -235.46976 0 839600 -235.46976 -235.46976 -0.007668842 -0.006370287 -0.0082593639 -0.0083768752 -235.46976 0 839631 -235.46976 -235.46976 0.00048205339 0.0011469913 -0.00056976043 0.00086892934 -235.46976 0 Loop time of 0.40576 on 1 procs for 532 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.468844453 -235.469758395 -235.469758395 Force two-norm initial, final = 0.28685 3.95616e-06 Force max component initial, final = 0.25162 2.45726e-06 Final line search alpha, max atom move = 1 2.45726e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24959 | 0.24959 | 0.24959 | 0.0 | 61.51 Neigh | 0.041483 | 0.041483 | 0.041483 | 0.0 | 10.22 Comm | 0.0098758 | 0.0098758 | 0.0098758 | 0.0 | 2.43 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.12 Other | | 0.1042 | | | 25.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 92 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 : 839631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839631 -235.46762 -235.46762 -31.549808 1.1163955 -60.554132 -35.211688 -235.46762 0 839700 -235.46767 -235.46767 -0.043892526 -0.0036021585 -0.0054365951 -0.12263882 -235.46767 0 839800 -235.46767 -235.46767 0.50346382 0.39257694 0.37000078 0.74781374 -235.46767 0 839900 -235.46767 -235.46767 0.048144068 0.076197297 -0.080875117 0.14911003 -235.46767 0 840000 -235.46767 -235.46767 0.040695164 0.035538599 0.027143419 0.059403474 -235.46767 0 840100 -235.46767 -235.46767 -0.00018279356 -0.006498124 0.0064614219 -0.00051167858 -235.46767 0 840200 -235.46767 -235.46767 -0.00010240225 4.7474076e-05 -0.00023128185 -0.00012339899 -235.46767 0 840300 -235.46767 -235.46767 0.00049621789 0.00060453286 0.00027960046 0.00060452036 -235.46767 0 840400 -235.46767 -235.46767 1.2180282e-06 1.0907769e-06 3.7241448e-06 -1.1608372e-06 -235.46767 0 840500 -235.46767 -235.46767 9.9518242e-06 9.5595335e-06 9.7957606e-06 1.0500179e-05 -235.46767 0 840600 -235.46767 -235.46767 4.1036376e-07 -5.044727e-07 -7.5953795e-07 2.4951019e-06 -235.46767 0 840667 -235.46767 -235.46767 -7.4243609e-07 -6.2037687e-06 1.842419e-06 2.1340415e-06 -235.46767 0 Loop time of 0.35247 on 1 procs for 1036 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467617486 -235.467667859 -235.467667859 Force two-norm initial, final = 0.15038 1.5889e-08 Force max component initial, final = 0.129758 1.32896e-08 Final line search alpha, max atom move = 1 1.32896e-08 Iterations, force evaluations = 1036 2071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26786 | 0.26786 | 0.26786 | 0.0 | 75.99 Neigh | 0.0061431 | 0.0061431 | 0.0061431 | 0.0 | 1.74 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 4.21 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.25 Other | | 0.06263 | | | 17.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 840667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840667 -235.45288 -235.45288 21.138361 28.128303 -53.118964 88.405743 -235.45288 0 840700 -235.45335 -235.45335 24.694338 30.045652 33.782358 10.255005 -235.45335 0 840800 -235.45354 -235.45354 -5.5327513 -4.9863052 -4.6474403 -6.9645085 -235.45354 0 840900 -235.45358 -235.45358 -0.14573595 -0.15359775 -0.055320685 -0.2282894 -235.45358 0 841000 -235.45358 -235.45358 -0.039761437 0.012729755 -0.030757867 -0.1012562 -235.45358 0 841100 -235.45358 -235.45358 0.00073626008 0.0013747138 -0.0022327462 0.0030668126 -235.45358 0 841200 -235.45358 -235.45358 -8.5270818e-07 9.3137061e-05 -0.00011057244 1.4877258e-05 -235.45358 0 841300 -235.45358 -235.45358 -3.5028376e-06 5.6178593e-05 -6.1877517e-05 -4.8095888e-06 -235.45358 0 841400 -235.45358 -235.45358 1.3309798e-07 5.6341174e-07 1.2082316e-06 -1.3723494e-06 -235.45358 0 841500 -235.45358 -235.45358 -5.0543296e-09 3.3129084e-09 4.8174881e-09 -2.3293385e-08 -235.45358 0 841574 -235.45358 -235.45358 -1.5942288e-09 -3.2482887e-09 -3.9250575e-09 2.3906599e-09 -235.45358 0 Loop time of 0.345521 on 1 procs for 907 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452884202 -235.453578399 -235.453578399 Force two-norm initial, final = 0.235755 1.45654e-11 Force max component initial, final = 0.189426 8.4139e-12 Final line search alpha, max atom move = 1 8.4139e-12 Iterations, force evaluations = 907 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2208 | 0.2208 | 0.2208 | 0.0 | 63.90 Neigh | 0.063941 | 0.063941 | 0.063941 | 0.0 | 18.51 Comm | 0.017927 | 0.017927 | 0.017927 | 0.0 | 5.19 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.04 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.20 Other | | 0.04204 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 310 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841574 -235.42557 -235.42557 71.11122 48.743966 -31.665602 196.25529 -235.42557 0 841600 -235.4277 -235.4277 8.8096237 19.601139 30.700179 -23.872447 -235.4277 0 841700 -235.42785 -235.42785 -0.81704511 -1.2374187 -1.0215842 -0.19213239 -235.42785 0 841800 -235.42786 -235.42786 0.84654793 0.3190708 1.709575 0.51099799 -235.42786 0 841900 -235.42786 -235.42786 0.045322142 -0.0025897387 0.094974566 0.043581599 -235.42786 0 842000 -235.42786 -235.42786 -0.02955877 -0.014504691 -0.015009578 -0.059162041 -235.42786 0 842100 -235.42786 -235.42786 -0.00864401 -0.0108011 0.0015658252 -0.016696755 -235.42786 0 Loop time of 0.204975 on 1 procs for 526 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 = -235.425574464 -235.427861229 -235.427861229 Force two-norm initial, final = 0.451076 4.31592e-05 Force max component initial, final = 0.420519 3.57594e-05 Final line search alpha, max atom move = 1 3.57594e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13635 | 0.13635 | 0.13635 | 0.0 | 66.52 Neigh | 0.031313 | 0.031313 | 0.031313 | 0.0 | 15.28 Comm | 0.010463 | 0.010463 | 0.010463 | 0.0 | 5.10 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.04 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.22 Other | | 0.02633 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 136 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 : 842100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842100 -235.38937 -235.38937 114.7642 72.07091 3.104052 269.11765 -235.38937 0 842200 -235.39249 -235.39249 9.8511664 7.7423021 11.237 10.574197 -235.39249 0 842300 -235.39256 -235.39256 -0.17738536 0.1967619 -0.65230683 -0.076611138 -235.39256 0 842400 -235.39256 -235.39256 -0.01151782 0.018184539 0.18387574 -0.23661374 -235.39256 0 842500 -235.39256 -235.39256 -0.052441035 -0.14765273 0.03782276 -0.047493136 -235.39256 0 842600 -235.39256 -235.39256 -0.028447674 -0.025958508 -0.027595447 -0.031789068 -235.39256 0 842689 -235.39256 -235.39256 -0.00074558809 0.00012819944 0.00395805 -0.0063230138 -235.39256 0 Loop time of 0.237859 on 1 procs for 589 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.38936999 -235.392556375 -235.392556375 Force two-norm initial, final = 0.610712 1.61708e-05 Force max component initial, final = 0.576694 1.3544e-05 Final line search alpha, max atom move = 1 1.3544e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15815 | 0.15815 | 0.15815 | 0.0 | 66.49 Neigh | 0.036224 | 0.036224 | 0.036224 | 0.0 | 15.23 Comm | 0.01208 | 0.01208 | 0.01208 | 0.0 | 5.08 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.21 Other | | 0.03082 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 178 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 : 842689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842689 -235.34538 -235.34538 156.24235 82.854283 57.427871 328.44489 -235.34538 0 842700 -235.3484 -235.3484 11.509916 12.543168 12.785687 9.2008928 -235.3484 0 842800 -235.34895 -235.34895 -4.0345754 -1.8227047 0.95605784 -11.237079 -235.34895 0 842900 -235.34903 -235.34903 -11.692739 -10.773813 -10.232645 -14.071757 -235.34903 0 843000 -235.34903 -235.34903 -0.40442016 -0.56707582 -0.084863789 -0.56132087 -235.34903 0 843100 -235.34903 -235.34903 -0.049240889 0.0014053717 -0.12279455 -0.026333487 -235.34903 0 843200 -235.34903 -235.34903 0.04795736 0.026847807 0.027220142 0.08980413 -235.34903 0 843300 -235.34903 -235.34903 0.03332778 0.036485757 0.018770624 0.044726957 -235.34903 0 843400 -235.34903 -235.34903 0.0019122482 0.0025508849 0.0015695323 0.0016163274 -235.34903 0 843500 -235.34903 -235.34903 -0.0013585719 0.0020133168 0.0051085922 -0.011197625 -235.34903 0 843600 -235.34903 -235.34903 -0.0020514612 -0.0027190892 -0.0032341836 -0.00020111079 -235.34903 0 843622 -235.34903 -235.34903 0.002005716 0.00069326005 -0.0010189765 0.0063428645 -235.34903 0 Loop time of 0.372962 on 1 procs for 933 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.345383534 -235.349034383 -235.349034383 Force two-norm initial, final = 0.749032 1.42459e-05 Force max component initial, final = 0.703963 1.35905e-05 Final line search alpha, max atom move = 1 1.35905e-05 Iterations, force evaluations = 933 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24842 | 0.24842 | 0.24842 | 0.0 | 66.61 Neigh | 0.05634 | 0.05634 | 0.05634 | 0.0 | 15.11 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 5.05 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.04 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.21 Other | | 0.04841 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 246 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843622 -235.29485 -235.29485 184.29768 66.870253 106.20329 379.81949 -235.29485 0 843700 -235.29921 -235.29921 2.6446318 2.0568282 1.7669583 4.1101089 -235.29921 0 843800 -235.29927 -235.29927 0.22170843 0.15257746 0.2544225 0.25812532 -235.29927 0 843900 -235.29927 -235.29927 -1.4798547 -1.2702268 -1.7981483 -1.3711888 -235.29927 0 844000 -235.29927 -235.29927 0.031905601 0.011904746 0.33585634 -0.25204429 -235.29927 0 844100 -235.29927 -235.29927 -0.0010583066 -0.0051583594 0.00072584773 0.0012575918 -235.29927 0 844200 -235.29927 -235.29927 -0.00091988118 -0.00079134759 -0.0011711977 -0.00079709824 -235.29927 0 844241 -235.29927 -235.29927 -0.00028160747 -0.00043674647 -0.00011052705 -0.0002975489 -235.29927 0 Loop time of 0.233863 on 1 procs for 619 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.294851076 -235.29927046 -235.29927046 Force two-norm initial, final = 0.870378 1.20343e-06 Force max component initial, final = 0.814312 9.37061e-07 Final line search alpha, max atom move = 1 9.37061e-07 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15989 | 0.15989 | 0.15989 | 0.0 | 68.37 Neigh | 0.031468 | 0.031468 | 0.031468 | 0.0 | 13.46 Comm | 0.011467 | 0.011467 | 0.011467 | 0.0 | 4.90 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.05 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.22 Other | | 0.03042 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 164 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 : 844241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844241 -235.24382 -235.24382 236.99556 94.512955 154.88997 461.58375 -235.24382 0 844300 -235.25057 -235.25057 10.914303 23.116317 27.75464 -18.128049 -235.25057 0 844400 -235.25074 -235.25074 3.0012825 2.0625897 3.9100325 3.0312255 -235.25074 0 844500 -235.25076 -235.25076 0.023770596 0.046675172 0.079536635 -0.054900018 -235.25076 0 844600 -235.25076 -235.25076 -0.079250406 -0.36481856 -0.025347067 0.15241441 -235.25076 0 844700 -235.25076 -235.25076 -0.071546597 -0.16266776 0.19763633 -0.24960836 -235.25076 0 844800 -235.25076 -235.25076 -0.0044586952 -0.0197906 0.0017999459 0.0046145682 -235.25076 0 844900 -235.25076 -235.25076 -0.027443711 -0.055821351 0.018761199 -0.04527098 -235.25076 0 845000 -235.25076 -235.25076 0.0023413385 0.0038967483 0.0034999154 -0.00037264838 -235.25076 0 845100 -235.25076 -235.25076 0.00010047438 0.00017775225 0.00014506707 -2.1396194e-05 -235.25076 0 845200 -235.25076 -235.25076 3.6441648e-05 7.0478058e-05 5.2300067e-05 -1.3453182e-05 -235.25076 0 845285 -235.25076 -235.25076 -3.7617235e-07 3.5205401e-06 1.5536982e-06 -6.2027554e-06 -235.25076 0 Loop time of 0.369882 on 1 procs for 1044 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 = -235.243818862 -235.250759815 -235.250759815 Force two-norm initial, final = 1.07868 1.63891e-08 Force max component initial, final = 0.989946 1.32995e-08 Final line search alpha, max atom move = 1 1.32995e-08 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26225 | 0.26225 | 0.26225 | 0.0 | 70.90 Neigh | 0.039643 | 0.039643 | 0.039643 | 0.0 | 10.72 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 4.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.05 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.23 Other | | 0.04934 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 188 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845285 -235.20653 -235.20653 292.23398 143.02532 201.28468 532.39195 -235.20653 0 845300 -235.21413 -235.21413 -5.1830116 37.604746 -45.421356 -7.7324241 -235.21413 0 845400 -235.21489 -235.21489 -4.4436732 -10.49091 -11.362686 8.5225761 -235.21489 0 845500 -235.21497 -235.21497 7.1762185 8.5675353 8.8218962 4.139224 -235.21497 0 845600 -235.2152 -235.2152 -16.707926 -14.654805 -15.318927 -20.150045 -235.2152 0 845700 -235.21546 -235.21546 -1.1486215 -0.24133256 -0.20605678 -2.9984753 -235.21546 0 845800 -235.21548 -235.21548 0.91590008 1.0058311 1.1635308 0.57833834 -235.21548 0 845900 -235.21548 -235.21548 -0.071360592 -0.13308375 -0.2211591 0.14016108 -235.21548 0 846000 -235.21548 -235.21548 -0.0043918321 -0.0016099811 -0.0079663824 -0.0035991328 -235.21548 0 846100 -235.21548 -235.21548 -0.003301278 -0.0039020255 -0.0057973937 -0.00020441475 -235.21548 0 846175 -235.21548 -235.21548 0.011695954 0.008181867 0.0079511484 0.018954847 -235.21548 0 Loop time of 0.452894 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 = -235.206533027 -235.215479428 -235.215479428 Force two-norm initial, final = 1.27498 4.77846e-05 Force max component initial, final = 1.14235 4.06615e-05 Final line search alpha, max atom move = 1 4.06615e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23985 | 0.23985 | 0.23985 | 0.0 | 52.96 Neigh | 0.1398 | 0.1398 | 0.1398 | 0.0 | 30.87 Comm | 0.025863 | 0.025863 | 0.025863 | 0.0 | 5.71 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.17 Other | | 0.04648 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 672 Dangerous builds = 625 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846175 -235.18819 -235.18819 309.34933 188.54996 215.97628 523.52174 -235.18819 0 846200 -235.19528 -235.19528 -98.314784 -79.496577 -127.30829 -88.13948 -235.19528 0 846300 -235.19563 -235.19563 4.267952 5.4255808 5.5289672 1.849308 -235.19563 0 846400 -235.19581 -235.19581 5.6579447 6.9084212 7.0182616 3.0471515 -235.19581 0 846500 -235.1959 -235.1959 -0.41573598 0.068556513 -1.4106933 0.094928817 -235.1959 0 846600 -235.1959 -235.1959 -0.031623036 0.026949135 -0.069382424 -0.052435818 -235.1959 0 846700 -235.1959 -235.1959 -0.19886292 -0.21795957 -0.18822102 -0.19040817 -235.1959 0 846800 -235.1959 -235.1959 0.07891823 0.071002901 0.073905223 0.091846566 -235.1959 0 846900 -235.1959 -235.1959 -0.0011560982 0.01267981 0.00030406203 -0.016452167 -235.1959 0 847000 -235.1959 -235.1959 -0.0018752461 -0.013622103 0.0012573765 0.0067389877 -235.1959 0 847092 -235.1959 -235.1959 -0.0010903048 -0.0020803995 -0.00089054057 -0.00029997442 -235.1959 0 Loop time of 0.38255 on 1 procs for 917 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.188193998 -235.195899201 -235.195899201 Force two-norm initial, final = 1.29395 5.41243e-06 Force max component initial, final = 1.12393 4.46919e-06 Final line search alpha, max atom move = 1 4.46919e-06 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23416 | 0.23416 | 0.23416 | 0.0 | 61.21 Neigh | 0.082732 | 0.082732 | 0.082732 | 0.0 | 21.63 Comm | 0.020365 | 0.020365 | 0.020365 | 0.0 | 5.32 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.04 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.22 Other | | 0.0443 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 410 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847092 -235.19339 -235.19339 78.366372 64.709582 48.271657 122.11788 -235.19339 0 847100 -235.19376 -235.19376 -20.152248 -14.683983 -33.778494 -11.994266 -235.19376 0 847200 -235.19384 -235.19384 2.2223245 2.2017864 1.5135368 2.9516502 -235.19384 0 847300 -235.19384 -235.19384 0.0051221996 0.042303951 0.048506117 -0.075443469 -235.19384 0 847400 -235.19384 -235.19384 0.00070966322 0.00053236015 0.00086326847 0.00073336103 -235.19384 0 847500 -235.19384 -235.19384 7.1791115e-06 -4.7991069e-06 4.1908626e-05 -1.5572185e-05 -235.19384 0 847556 -235.19384 -235.19384 -3.0640158e-06 8.3591692e-07 -1.4523546e-05 4.4955816e-06 -235.19384 0 Loop time of 0.16896 on 1 procs for 464 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193389881 -235.193836847 -235.193836847 Force two-norm initial, final = 0.317222 3.35584e-08 Force max component initial, final = 0.262306 3.12036e-08 Final line search alpha, max atom move = 1 3.12036e-08 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12584 | 0.12584 | 0.12584 | 0.0 | 74.48 Neigh | 0.010888 | 0.010888 | 0.010888 | 0.0 | 6.44 Comm | 0.0076787 | 0.0076787 | 0.0076787 | 0.0 | 4.54 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.05 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.25 Other | | 0.02406 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847556 -235.1896 -235.1896 309.16217 217.91896 238.96115 470.6064 -235.1896 0 847600 -235.19332 -235.19332 14.562221 19.891271 20.437913 3.3574781 -235.19332 0 847700 -235.19346 -235.19346 -8.0549376 -7.586333 -7.5994732 -8.9790066 -235.19346 0 847800 -235.19354 -235.19354 -2.1310882 -6.2555678 -6.7251895 6.5874925 -235.19354 0 847900 -235.1936 -235.1936 0.4563439 1.6131361 1.738389 -1.9824933 -235.1936 0 848000 -235.19383 -235.19383 2.9940072 3.1269831 3.4582245 2.3968139 -235.19383 0 848100 -235.19385 -235.19385 0.081437586 -0.077010484 0.13708532 0.18423792 -235.19385 0 848200 -235.19385 -235.19385 -0.82758211 -0.96161504 -0.070630293 -1.450501 -235.19385 0 848300 -235.19385 -235.19385 -0.19781573 -0.24728298 -0.20847518 -0.13768902 -235.19385 0 848400 -235.19385 -235.19385 0.0088844001 -0.0059984628 -0.021862146 0.054513809 -235.19385 0 848500 -235.19385 -235.19385 0.0502393 0.026544509 0.057202887 0.066970505 -235.19385 0 848600 -235.19385 -235.19385 0.00091798763 -0.00096527237 0.0033054995 0.00041373574 -235.19385 0 848700 -235.19385 -235.19385 0.0041381164 -0.00091433466 -0.009121577 0.022450261 -235.19385 0 848800 -235.19385 -235.19385 -0.00059375068 -0.00036196013 -0.00044673569 -0.00097255621 -235.19385 0 848815 -235.19385 -235.19385 -0.00091570467 -0.00075329124 -0.00081465859 -0.0011791642 -235.19385 0 Loop time of 0.639849 on 1 procs for 1259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189602818 -235.193852771 -235.193852771 Force two-norm initial, final = 1.23482 3.5012e-06 Force max component initial, final = 1.01098 2.53302e-06 Final line search alpha, max atom move = 1 2.53302e-06 Iterations, force evaluations = 1259 2517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34489 | 0.34489 | 0.34489 | 0.0 | 53.90 Neigh | 0.18938 | 0.18938 | 0.18938 | 0.0 | 29.60 Comm | 0.036056 | 0.036056 | 0.036056 | 0.0 | 5.64 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.17 Other | | 0.06823 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 816 Dangerous builds = 766 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848815 -235.19396 -235.19396 275.61833 205.12419 230.6787 391.05212 -235.19396 0 848900 -235.19617 -235.19617 11.783558 3.2983716 2.4938857 29.558418 -235.19617 0 849000 -235.19633 -235.19633 0.70498712 3.6469196 3.138598 -4.6705562 -235.19633 0 849100 -235.19634 -235.19634 0.10219044 0.28057603 0.096463264 -0.07046797 -235.19634 0 849200 -235.19634 -235.19634 -0.67476974 -0.62312984 -0.53779676 -0.86338262 -235.19634 0 849300 -235.19634 -235.19634 -0.00033250904 -0.0041782411 0.0012425165 0.0019381975 -235.19634 0 849400 -235.19634 -235.19634 0.0017365761 0.0026410141 0.0018734744 0.00069523985 -235.19634 0 849500 -235.19634 -235.19634 1.0700813e-05 -3.8118733e-05 5.0194427e-05 2.0026746e-05 -235.19634 0 849502 -235.19634 -235.19634 -0.00017975182 -8.5291498e-05 -0.00011567989 -0.00033828407 -235.19634 0 Loop time of 0.273599 on 1 procs for 687 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 = -235.19395887 -235.196339506 -235.196339506 Force two-norm initial, final = 1.07559 7.92731e-07 Force max component initial, final = 0.840424 7.27075e-07 Final line search alpha, max atom move = 1 7.27075e-07 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17058 | 0.17058 | 0.17058 | 0.0 | 62.35 Neigh | 0.055647 | 0.055647 | 0.055647 | 0.0 | 20.34 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 5.22 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.04 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.21 Other | | 0.03242 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 266 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849502 -235.19749 -235.19749 262.89859 203.96371 220.29139 364.44069 -235.19749 0 849600 -235.19939 -235.19939 -7.6480338 -8.8230041 -11.660101 -2.460996 -235.19939 0 849700 -235.19943 -235.19943 -0.11205303 -0.16826252 0.0059715311 -0.17386811 -235.19943 0 849800 -235.19943 -235.19943 -0.053286071 -0.19810546 0.012819285 0.02542796 -235.19943 0 849900 -235.19943 -235.19943 0.12638578 0.18915083 0.051597053 0.13840946 -235.19943 0 850000 -235.19943 -235.19943 0.074268276 0.09450063 0.020632114 0.10767208 -235.19943 0 850100 -235.19943 -235.19943 0.021737854 0.022825191 0.047647993 -0.0052596232 -235.19943 0 850200 -235.19943 -235.19943 0.0019535721 0.0088675516 -0.0055790325 0.0025721974 -235.19943 0 850300 -235.19943 -235.19943 0.00039314421 0.00053076162 0.00019120499 0.00045746602 -235.19943 0 850361 -235.19943 -235.19943 -0.0005932416 -0.00056168069 -0.00037595658 -0.00084208753 -235.19943 0 Loop time of 0.314855 on 1 procs for 859 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197486391 -235.199434365 -235.199434365 Force two-norm initial, final = 1.01947 2.33023e-06 Force max component initial, final = 0.783518 1.81064e-06 Final line search alpha, max atom move = 1 1.81064e-06 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2216 | 0.2216 | 0.2216 | 0.0 | 70.38 Neigh | 0.034537 | 0.034537 | 0.034537 | 0.0 | 10.97 Comm | 0.015172 | 0.015172 | 0.015172 | 0.0 | 4.82 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.05 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.22 Other | | 0.04272 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 172 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850361 -235.20119 -235.20119 232.59333 185.5777 195.35406 316.84824 -235.20119 0 850400 -235.20247 -235.20247 -12.050517 -16.571 -16.700937 -2.8796146 -235.20247 0 850500 -235.20259 -235.20259 0.21287333 -1.1937484 0.48017739 1.352191 -235.20259 0 850600 -235.2026 -235.2026 0.043800901 -0.14506697 0.39278278 -0.1163131 -235.2026 0 850700 -235.2026 -235.2026 0.10544336 0.068930309 0.11721911 0.13018067 -235.2026 0 850800 -235.2026 -235.2026 0.014710711 0.019932387 0.010495991 0.013703753 -235.2026 0 850825 -235.2026 -235.2026 -0.001206225 -0.0060798797 -0.00049988907 0.0029610938 -235.2026 0 Loop time of 0.194606 on 1 procs for 464 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 = -235.201192838 -235.202600234 -235.202600234 Force two-norm initial, final = 0.898139 1.78128e-05 Force max component initial, final = 0.681433 1.30793e-05 Final line search alpha, max atom move = 1 1.30793e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11716 | 0.11716 | 0.11716 | 0.0 | 60.20 Neigh | 0.036221 | 0.036221 | 0.036221 | 0.0 | 18.61 Comm | 0.009604 | 0.009604 | 0.009604 | 0.0 | 4.94 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.04 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.18 Other | | 0.03119 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 160 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 : 850825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850825 -235.20456 -235.20456 187.51102 153.32868 157.63716 251.56721 -235.20456 0 850900 -235.20528 -235.20528 -2.8610762 0.7366541 0.76183452 -10.081717 -235.20528 0 851000 -235.20539 -235.20539 -8.2660102 -9.6670042 -9.6803009 -5.4507256 -235.20539 0 851100 -235.20541 -235.20541 -0.82223624 -0.32419612 -1.9014592 -0.24105343 -235.20541 0 851200 -235.20541 -235.20541 -0.046340107 -0.064275988 -0.051730315 -0.023014018 -235.20541 0 851300 -235.20541 -235.20541 0.017979241 0.061854005 -0.0047806269 -0.0031356541 -235.20541 0 851400 -235.20541 -235.20541 -7.0358092e-05 -0.0041380125 0.0050670106 -0.0011400723 -235.20541 0 851500 -235.20541 -235.20541 -0.0056044246 -0.0080402801 -0.017643211 0.0088702176 -235.20541 0 851600 -235.20541 -235.20541 -0.00022283548 0.00073760655 -0.0010610083 -0.00034510466 -235.20541 0 851700 -235.20541 -235.20541 -0.00031273154 -0.0003427979 -0.00030529013 -0.0002901066 -235.20541 0 851800 -235.20541 -235.20541 -1.4883723e-07 -1.6601458e-06 1.3620589e-06 -1.4842482e-07 -235.20541 0 851900 -235.20541 -235.20541 -1.2374776e-07 1.305016e-07 -3.1418371e-07 -1.8756118e-07 -235.20541 0 851986 -235.20541 -235.20541 -5.5579125e-08 -5.1652308e-08 -4.564512e-08 -6.9439948e-08 -235.20541 0 Loop time of 0.49038 on 1 procs for 1161 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 = -235.204556042 -235.205412577 -235.205412577 Force two-norm initial, final = 0.721613 2.10626e-10 Force max component initial, final = 0.5412 1.49407e-10 Final line search alpha, max atom move = 1 1.49407e-10 Iterations, force evaluations = 1161 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31467 | 0.31467 | 0.31467 | 0.0 | 64.17 Neigh | 0.081131 | 0.081131 | 0.081131 | 0.0 | 16.54 Comm | 0.023611 | 0.023611 | 0.023611 | 0.0 | 4.81 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.04 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.21 Other | | 0.06977 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 338 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851986 -235.20695 -235.20695 121.55152 101.35922 101.85837 161.43698 -235.20695 0 852000 -235.20713 -235.20713 -6.6859774 -3.478207 -3.4778532 -13.101872 -235.20713 0 852100 -235.20729 -235.20729 -0.0018268923 0.89702525 0.51669928 -1.4192052 -235.20729 0 852200 -235.20729 -235.20729 0.019503933 0.039076213 0.03605731 -0.016621725 -235.20729 0 852300 -235.20729 -235.20729 0.096512823 0.13629657 0.014960433 0.13828147 -235.20729 0 852400 -235.20729 -235.20729 0.0012450554 0.0074202283 0.0033268892 -0.0070119514 -235.20729 0 852500 -235.20729 -235.20729 0.010163699 0.016954382 0.0082709595 0.0052657567 -235.20729 0 852531 -235.20729 -235.20729 -0.0019914048 -0.0019413074 -0.0017350031 -0.0022979039 -235.20729 0 Loop time of 0.201399 on 1 procs for 545 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 = -235.206947099 -235.207293202 -235.207293202 Force two-norm initial, final = 0.466832 8.41973e-06 Force max component initial, final = 0.347387 4.94518e-06 Final line search alpha, max atom move = 1 4.94518e-06 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14315 | 0.14315 | 0.14315 | 0.0 | 71.08 Neigh | 0.020822 | 0.020822 | 0.020822 | 0.0 | 10.34 Comm | 0.0095024 | 0.0095024 | 0.0095024 | 0.0 | 4.72 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.05 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.23 Other | | 0.02735 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 90 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 : 852531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852531 -235.20791 -235.20791 39.67983 33.437202 33.627977 51.974312 -235.20791 0 852600 -235.20794 -235.20794 0.54157227 1.6001632 0.24515566 -0.22060199 -235.20794 0 852700 -235.20794 -235.20794 0.1249742 0.16913477 0.018501855 0.18728598 -235.20794 0 852800 -235.20794 -235.20794 0.092258575 -0.010562218 0.0098560759 0.27748187 -235.20794 0 852900 -235.20794 -235.20794 0.013883295 -0.037899986 0.004954713 0.074595158 -235.20794 0 853000 -235.20794 -235.20794 0.012536888 0.020750873 0.013751567 0.0031082237 -235.20794 0 853082 -235.20794 -235.20794 0.00039332815 0.00062606275 0.00080299715 -0.00024907544 -235.20794 0 Loop time of 0.190571 on 1 procs for 551 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207909086 -235.207943615 -235.207943615 Force two-norm initial, final = 0.15196 5.17341e-06 Force max component initial, final = 0.111858 1.72825e-06 Final line search alpha, max atom move = 1 1.72825e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14338 | 0.14338 | 0.14338 | 0.0 | 75.24 Neigh | 0.011452 | 0.011452 | 0.011452 | 0.0 | 6.01 Comm | 0.0085857 | 0.0085857 | 0.0085857 | 0.0 | 4.51 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.04 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.24 Other | | 0.02662 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 59 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 : 853082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853082 -235.20702 -235.20702 -53.890046 -45.486427 -45.863402 -70.320309 -235.20702 0 853100 -235.20708 -235.20708 0.67319335 0.47195163 -0.31239839 1.8600268 -235.20708 0 853200 -235.20708 -235.20708 -0.37336633 -0.58218869 0.033158604 -0.57106891 -235.20708 0 853300 -235.20708 -235.20708 -0.059152085 -0.057824407 0.062739622 -0.18237147 -235.20708 0 853400 -235.20708 -235.20708 -0.034036676 0.035974627 -0.14271183 0.004627171 -235.20708 0 853500 -235.20708 -235.20708 -0.0090422973 -0.012947132 -0.014625922 0.00044616183 -235.20708 0 853596 -235.20708 -235.20708 -0.00098086526 -0.012192199 0.0028881554 0.0063614477 -235.20708 0 Loop time of 0.197505 on 1 procs for 514 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 = -235.207018181 -235.207080477 -235.207080477 Force two-norm initial, final = 0.206223 3.70285e-05 Force max component initial, final = 0.15135 2.62399e-05 Final line search alpha, max atom move = 1 2.62399e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15121 | 0.15121 | 0.15121 | 0.0 | 76.56 Neigh | 0.0078015 | 0.0078015 | 0.0078015 | 0.0 | 3.95 Comm | 0.0087318 | 0.0087318 | 0.0087318 | 0.0 | 4.42 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.04 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.26 Other | | 0.02917 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853596 -235.20461 -235.20461 -139.70708 -118.02882 -118.20761 -182.88482 -235.20461 0 853600 -235.20468 -235.20468 21.112856 16.426307 16.442737 30.469523 -235.20468 0 853700 -235.20503 -235.20503 -0.075604163 -0.12682164 -0.1851433 0.085152445 -235.20503 0 853800 -235.20503 -235.20503 0.99288381 2.7999251 0.33569514 -0.1569688 -235.20503 0 853900 -235.20503 -235.20503 0.02182599 0.047789937 0.092536843 -0.074848809 -235.20503 0 854000 -235.20503 -235.20503 0.034402276 0.0023954593 0.058066601 0.042744768 -235.20503 0 854100 -235.20503 -235.20503 0.0010872752 -0.00059788213 -0.00066208906 0.0045217967 -235.20503 0 854200 -235.20503 -235.20503 0.00036030793 -0.0013680974 1.4833053e-05 0.0024341881 -235.20503 0 854300 -235.20503 -235.20503 1.1996867e-05 -0.0033272344 0.0026420195 0.00072120549 -235.20503 0 854400 -235.20503 -235.20503 -4.8711024e-05 5.4850036e-05 -3.9960534e-05 -0.00016102257 -235.20503 0 854500 -235.20503 -235.20503 2.1721591e-06 1.4539045e-06 2.4509509e-06 2.6116218e-06 -235.20503 0 854600 -235.20503 -235.20503 -6.0541007e-07 1.6488555e-06 -2.8679052e-06 -5.971805e-07 -235.20503 0 854700 -235.20503 -235.20503 9.3959586e-09 8.4069561e-09 6.2327644e-08 -4.2546725e-08 -235.20503 0 854723 -235.20503 -235.20503 -1.3139288e-09 -2.2256724e-10 2.9040343e-09 -6.6232534e-09 -235.20503 0 Loop time of 0.367007 on 1 procs for 1127 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204605105 -235.205029431 -235.205029431 Force two-norm initial, final = 0.534954 2.21214e-11 Force max component initial, final = 0.393594 1.42527e-11 Final line search alpha, max atom move = 1 1.42527e-11 Iterations, force evaluations = 1127 2253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27798 | 0.27798 | 0.27798 | 0.0 | 75.74 Neigh | 0.018286 | 0.018286 | 0.018286 | 0.0 | 4.98 Comm | 0.016907 | 0.016907 | 0.016907 | 0.0 | 4.61 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.05 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.24 Other | | 0.05278 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854723 -235.2012 -235.2012 -205.38608 -169.94577 -176.7163 -269.49616 -235.2012 0 854800 -235.20211 -235.20211 1.0059662 -3.7083147 -2.3085565 9.0347699 -235.20211 0 854900 -235.20213 -235.20213 1.786791 2.0830645 2.3529561 0.92435233 -235.20213 0 855000 -235.20213 -235.20213 -0.025400758 -0.093997506 -0.076835934 0.094631167 -235.20213 0 855100 -235.20213 -235.20213 0.037498758 0.030293046 0.0055619937 0.076641235 -235.20213 0 855186 -235.20213 -235.20213 -0.015565788 -0.015191179 -0.02275603 -0.0087501538 -235.20213 0 Loop time of 0.181634 on 1 procs for 463 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201203089 -235.202132948 -235.202132948 Force two-norm initial, final = 0.786648 6.66331e-05 Force max component initial, final = 0.579894 4.89577e-05 Final line search alpha, max atom move = 1 4.89577e-05 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11921 | 0.11921 | 0.11921 | 0.0 | 65.63 Neigh | 0.029618 | 0.029618 | 0.029618 | 0.0 | 16.31 Comm | 0.0090787 | 0.0090787 | 0.0090787 | 0.0 | 5.00 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.04 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.23 Other | | 0.02324 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 128 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 : 855186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855186 -235.19748 -235.19748 -250.76683 -203.65418 -216.84733 -331.79898 -235.19748 0 855200 -235.19868 -235.19868 -3.6629342 44.5164 -42.128897 -13.376306 -235.19868 0 855300 -235.19894 -235.19894 -0.82714864 3.6386328 -4.9954722 -1.1246065 -235.19894 0 855400 -235.19895 -235.19895 -0.55727941 -0.65229892 -0.27431707 -0.74522225 -235.19895 0 855500 -235.19895 -235.19895 -0.24938091 0.19553791 -0.45159838 -0.49208225 -235.19895 0 855600 -235.19895 -235.19895 0.10986181 0.20594395 0.10322547 0.020416005 -235.19895 0 855700 -235.19895 -235.19895 0.090762263 0.10865713 0.044059229 0.11957043 -235.19895 0 855800 -235.19895 -235.19895 0.030986624 0.018410836 -0.0048407686 0.079389804 -235.19895 0 855900 -235.19895 -235.19895 -0.012805334 -0.028515354 -0.0022480267 -0.0076526209 -235.19895 0 856000 -235.19895 -235.19895 -0.0091005855 -0.014776657 7.8229893e-05 -0.012603329 -235.19895 0 856100 -235.19895 -235.19895 -0.011979319 0.0031654874 -0.024984957 -0.014118488 -235.19895 0 856200 -235.19895 -235.19895 -0.010282636 -0.00094742684 -0.021830477 -0.008070004 -235.19895 0 856300 -235.19895 -235.19895 -7.3880222e-05 0.00092769585 0.0032097294 -0.0043590659 -235.19895 0 856400 -235.19895 -235.19895 -4.2357723e-06 -5.6253844e-07 -1.222698e-05 8.2201999e-08 -235.19895 0 856500 -235.19895 -235.19895 -2.1168099e-08 -1.805555e-08 -3.8690968e-08 -6.7577796e-09 -235.19895 0 856502 -235.19895 -235.19895 -4.537008e-09 -3.8187479e-09 -5.5717299e-09 -4.2205462e-09 -235.19895 0 Loop time of 0.47024 on 1 procs for 1316 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 = -235.197479765 -235.198947636 -235.198947636 Force two-norm initial, final = 0.961977 1.92407e-11 Force max component initial, final = 0.713774 1.19836e-11 Final line search alpha, max atom move = 1 1.19836e-11 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35441 | 0.35441 | 0.35441 | 0.0 | 75.37 Neigh | 0.024164 | 0.024164 | 0.024164 | 0.0 | 5.14 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 4.57 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.04 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.25 Other | | 0.06877 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856502 -235.19397 -235.19397 -274.0557 -215.82745 -238.71592 -367.62372 -235.19397 0 856600 -235.1957 -235.1957 -2.566177 0.28169843 0.42840877 -8.4086382 -235.1957 0 856700 -235.19573 -235.19573 5.4439315 3.8431578 3.7822967 8.70634 -235.19573 0 856800 -235.19585 -235.19585 1.9415167 -0.38668601 -0.4915009 6.702737 -235.19585 0 856900 -235.19591 -235.19591 0.2614212 0.1278493 0.40119346 0.25522084 -235.19591 0 857000 -235.19591 -235.19591 -0.025755427 0.054547979 -0.13612178 0.0043075208 -235.19591 0 857100 -235.19591 -235.19591 -0.073695234 0.047424635 -0.26978468 0.0012743446 -235.19591 0 857200 -235.19591 -235.19591 0.076200315 0.091105863 0.057327931 0.080167152 -235.19591 0 857300 -235.19591 -235.19591 -0.00054426851 0.00014023836 -0.0015075949 -0.000265449 -235.19591 0 857400 -235.19591 -235.19591 -0.0038134843 -0.0046361492 -0.0029893465 -0.0038149571 -235.19591 0 857500 -235.19591 -235.19591 -7.8112571e-07 6.6427645e-06 2.4643455e-05 -3.3629596e-05 -235.19591 0 857545 -235.19591 -235.19591 -1.666064e-05 7.3162738e-06 -3.8682397e-05 -1.8615796e-05 -235.19591 0 Loop time of 0.477271 on 1 procs for 1043 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 = -235.193970089 -235.195908307 -235.195908307 Force two-norm initial, final = 1.05444 9.81823e-08 Force max component initial, final = 0.790595 8.31696e-08 Final line search alpha, max atom move = 1 8.31696e-08 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2703 | 0.2703 | 0.2703 | 0.0 | 56.63 Neigh | 0.12494 | 0.12494 | 0.12494 | 0.0 | 26.18 Comm | 0.027264 | 0.027264 | 0.027264 | 0.0 | 5.71 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.18 Other | | 0.05374 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 594 Dangerous builds = 553 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857545 -235.19132 -235.19132 -273.89144 -204.7151 -240.74761 -376.21161 -235.19132 0 857600 -235.19248 -235.19248 -13.175375 -0.8665016 0.56350118 -39.223125 -235.19248 0 857700 -235.19303 -235.19303 15.2492 9.4334827 8.9154317 27.398686 -235.19303 0 857800 -235.19322 -235.19322 -10.960058 -13.561406 -13.969503 -5.3492646 -235.19322 0 857900 -235.19339 -235.19339 -76.641443 -84.800087 -86.587904 -58.536339 -235.19339 0 858000 -235.1935 -235.1935 10.470644 15.759649 16.500773 -0.84849034 -235.1935 0 858100 -235.19356 -235.19356 -1.3241997 -0.35253204 3.1974605 -6.8175276 -235.19356 0 858200 -235.19357 -235.19357 -0.10025999 0.52288302 -0.62640127 -0.19726171 -235.19357 0 858300 -235.19357 -235.19357 -0.015182203 -0.02650559 -0.033130573 0.014089553 -235.19357 0 858400 -235.19357 -235.19357 -0.0077698189 -0.0084482022 -0.012551205 -0.00231005 -235.19357 0 858500 -235.19357 -235.19357 -0.0082125241 0.0035593832 2.2887275e-06 -0.028199244 -235.19357 0 858600 -235.19357 -235.19357 -0.0085937681 -0.027706331 0.013260694 -0.011335667 -235.19357 0 858700 -235.19357 -235.19357 -5.2772281e-05 -2.7110448e-05 -2.5386671e-05 -0.00010581972 -235.19357 0 858800 -235.19357 -235.19357 -5.7371416e-07 -8.3600454e-07 9.1984979e-07 -1.8049877e-06 -235.19357 0 858845 -235.19357 -235.19357 1.6166109e-07 -9.8971678e-07 1.2524491e-06 2.2225099e-07 -235.19357 0 Loop time of 0.669188 on 1 procs for 1300 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191319491 -235.193566981 -235.193566981 Force two-norm initial, final = 1.06017 3.59067e-09 Force max component initial, final = 0.808781 2.69187e-09 Final line search alpha, max atom move = 1 2.69187e-09 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34609 | 0.34609 | 0.34609 | 0.0 | 51.72 Neigh | 0.21179 | 0.21179 | 0.21179 | 0.0 | 31.65 Comm | 0.038355 | 0.038355 | 0.038355 | 0.0 | 5.73 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.03 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.16 Other | | 0.07164 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 946 Dangerous builds = 902 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858845 -235.19095 -235.19095 -274.20365 -188.56217 -232.13004 -401.91873 -235.19095 0 858900 -235.19284 -235.19284 -17.487132 -2.1767323 -0.059166168 -50.225497 -235.19284 0 859000 -235.19374 -235.19374 19.772031 11.870233 11.20818 36.237681 -235.19374 0 859100 -235.19409 -235.19409 -15.479155 -18.899578 -19.535424 -8.0024627 -235.19409 0 859200 -235.19446 -235.19446 -12.550338 -10.212538 -10.454211 -16.984264 -235.19446 0 859300 -235.19451 -235.19451 -2.084789 -4.8606323 -5.224324 3.8305893 -235.19451 0 859400 -235.1946 -235.1946 -7.7086054 12.859227 15.131965 -51.117008 -235.1946 0 859500 -235.19473 -235.19473 -2.5280115 -6.6348198 -4.4864204 3.5372058 -235.19473 0 859600 -235.19475 -235.19475 -0.046710928 -0.097087968 -0.079760214 0.036715399 -235.19475 0 859700 -235.19475 -235.19475 0.040612227 0.19018235 -0.14617372 0.077828057 -235.19475 0 859800 -235.19475 -235.19475 0.021197752 0.084141976 -0.021727615 0.0011788946 -235.19475 0 859900 -235.19475 -235.19475 -4.4539521e-05 -0.00013370165 0.00042656522 -0.00042648214 -235.19475 0 859998 -235.19475 -235.19475 -8.24141e-08 -2.0871572e-07 -2.0724411e-07 1.6871752e-07 -235.19475 0 Loop time of 0.613891 on 1 procs for 1153 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.190947379 -235.194754015 -235.194754015 Force two-norm initial, final = 1.08194 1.44256e-09 Force max component initial, final = 0.863729 4.48305e-10 Final line search alpha, max atom move = 0.5 2.24152e-10 Iterations, force evaluations = 1153 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30167 | 0.30167 | 0.30167 | 0.0 | 49.14 Neigh | 0.21672 | 0.21672 | 0.21672 | 0.0 | 35.30 Comm | 0.036065 | 0.036065 | 0.036065 | 0.0 | 5.87 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.15 Other | | 0.05831 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1046 Dangerous builds = 921 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859998 -235.20412 -235.20412 -287.68541 -172.13107 -221.00364 -469.92152 -235.20412 0 860000 -235.20462 -235.20462 125.49873 180.89395 158.84334 36.758885 -235.20462 0 860100 -235.20872 -235.20872 -48.548558 -43.891763 -43.727269 -58.026643 -235.20872 0 860200 -235.21011 -235.21011 -12.643694 -26.220775 -29.236563 17.526256 -235.21011 0 860300 -235.21069 -235.21069 13.460741 17.75886 18.919603 3.7037587 -235.21069 0 860400 -235.21134 -235.21134 -2.8181056 0.34431425 0.89421442 -9.6928455 -235.21134 0 860500 -235.21141 -235.21141 5.2690026 2.9692721 2.6184785 10.219257 -235.21141 0 860600 -235.21145 -235.21145 -5.9722242 -7.0576017 -7.3518387 -3.5072322 -235.21145 0 860700 -235.21148 -235.21148 -1.7591106 -1.449897 -1.4174534 -2.4099813 -235.21148 0 860800 -235.21182 -235.21182 -2.6779336 1.4785365 -0.92739877 -8.5849386 -235.21182 0 860900 -235.21189 -235.21189 -0.14381145 -0.12888646 -0.24491912 -0.057628777 -235.21189 0 861000 -235.21189 -235.21189 -0.32289534 -0.21567178 -0.4553592 -0.29765504 -235.21189 0 861100 -235.21189 -235.21189 -0.61501466 -0.73628978 -0.64290195 -0.46585224 -235.21189 0 861200 -235.21189 -235.21189 -0.0031732182 -0.062556983 0.020229442 0.032807886 -235.21189 0 861300 -235.21189 -235.21189 -2.4535281e-05 5.534059e-05 4.2498821e-06 -0.00013319632 -235.21189 0 861400 -235.21189 -235.21189 -5.9043467e-06 1.6595818e-05 -1.8799874e-05 -1.5508984e-05 -235.21189 0 861453 -235.21189 -235.21189 -1.0528395e-05 5.9306073e-08 -2.0662736e-05 -1.0981755e-05 -235.21189 0 Loop time of 0.804486 on 1 procs for 1455 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 = -235.204124162 -235.211888637 -235.211888637 Force two-norm initial, final = 1.18466 5.02846e-08 Force max component initial, final = 1.00943 4.43548e-08 Final line search alpha, max atom move = 1 4.43548e-08 Iterations, force evaluations = 1455 2908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38289 | 0.38289 | 0.38289 | 0.0 | 47.59 Neigh | 0.29706 | 0.29706 | 0.29706 | 0.0 | 36.93 Comm | 0.048304 | 0.048304 | 0.048304 | 0.0 | 6.00 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.03 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.15 Other | | 0.07476 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 1375 Dangerous builds = 1229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861453 -235.24243 -235.24243 -285.15586 -137.49457 -206.23216 -511.74085 -235.24243 0 861500 -235.25302 -235.25302 -3.1452313 -2.392669 -2.0612726 -4.9817523 -235.25302 0 861600 -235.25347 -235.25347 1.951061 2.6113309 2.4126679 0.82918418 -235.25347 0 861700 -235.25349 -235.25349 0.17107768 0.13421662 0.22026012 0.1587563 -235.25349 0 861800 -235.25349 -235.25349 -0.53952779 -0.75502262 -0.54274391 -0.32081684 -235.25349 0 861900 -235.25349 -235.25349 -0.0095323288 -0.037539703 -0.049049457 0.057992174 -235.25349 0 862000 -235.25349 -235.25349 0.007124523 0.0055589444 0.0068434615 0.008971163 -235.25349 0 862082 -235.25349 -235.25349 -0.0008235963 -0.00048646052 -0.0013514675 -0.00063286085 -235.25349 0 Loop time of 0.252185 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 = -235.242427042 -235.253487524 -235.253487524 Force two-norm initial, final = 1.23493 3.90319e-06 Force max component initial, final = 1.09863 2.89975e-06 Final line search alpha, max atom move = 1 2.89975e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16506 | 0.16506 | 0.16506 | 0.0 | 65.45 Neigh | 0.042828 | 0.042828 | 0.042828 | 0.0 | 16.98 Comm | 0.012658 | 0.012658 | 0.012658 | 0.0 | 5.02 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.21 Other | | 0.03101 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 199 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862082 -235.30321 -235.30321 -215.38945 -77.919766 -145.29259 -422.95599 -235.30321 0 862100 -235.30834 -235.30834 -18.221021 -21.299817 -24.631403 -8.731844 -235.30834 0 862200 -235.30869 -235.30869 -8.0910899 -3.3974292 0.22029481 -21.096135 -235.30869 0 862300 -235.30887 -235.30887 6.6936288 5.266009 4.317244 10.497633 -235.30887 0 862400 -235.30897 -235.30897 -8.6654297 -10.952501 -13.066876 -1.9769121 -235.30897 0 862500 -235.30929 -235.30929 -0.49461078 -0.25034183 -0.029724699 -1.2037658 -235.30929 0 862600 -235.30937 -235.30937 -0.86095725 -0.58694543 -1.1786252 -0.81730115 -235.30937 0 862700 -235.30937 -235.30937 0.0063803928 -0.17808308 0.25155933 -0.054335078 -235.30937 0 862800 -235.30937 -235.30937 -0.025070605 -0.16740544 0.25689944 -0.16470581 -235.30937 0 862900 -235.30937 -235.30937 -0.00079400207 -0.00037151432 -0.0012974737 -0.00071301824 -235.30937 0 862934 -235.30937 -235.30937 -0.0016583748 0.00089401148 -0.0030256061 -0.0028435299 -235.30937 0 Loop time of 0.457525 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.303210158 -235.309366981 -235.309366981 Force two-norm initial, final = 0.987235 9.5124e-06 Force max component initial, final = 0.907441 6.48952e-06 Final line search alpha, max atom move = 1 6.48952e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22379 | 0.22379 | 0.22379 | 0.0 | 48.91 Neigh | 0.1623 | 0.1623 | 0.1623 | 0.0 | 35.47 Comm | 0.026879 | 0.026879 | 0.026879 | 0.0 | 5.87 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.16 Other | | 0.04366 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 730 Dangerous builds = 636 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862934 -235.35927 -235.35927 -149.14148 -46.877966 -84.989922 -315.55655 -235.35927 0 863000 -235.3616 -235.3616 -14.529809 -4.3114529 5.6134945 -44.891469 -235.3616 0 863100 -235.36212 -235.36212 8.676461 5.6375644 2.6879585 17.70386 -235.36212 0 863200 -235.36225 -235.36225 5.7710969 6.334062 7.1854825 3.7937463 -235.36225 0 863300 -235.36242 -235.36242 0.18511754 -0.59387591 0.16504273 0.9841858 -235.36242 0 863400 -235.36247 -235.36247 -0.28020919 -0.1194473 -0.32102206 -0.40015821 -235.36247 0 863500 -235.36247 -235.36247 -0.21523138 -0.27223938 -0.27326389 -0.10019086 -235.36247 0 863600 -235.36247 -235.36247 0.17053055 0.18264125 0.16736735 0.16158305 -235.36247 0 863700 -235.36247 -235.36247 -0.027217376 -0.022754149 -0.070735048 0.01183707 -235.36247 0 863800 -235.36247 -235.36247 -0.0075132857 -0.0066629259 -0.0093602045 -0.0065167266 -235.36247 0 863900 -235.36247 -235.36247 0.0060670145 -0.002732671 0.0068517603 0.014081954 -235.36247 0 863923 -235.36247 -235.36247 -0.0021259543 -0.0021197748 -0.00092687579 -0.0033312121 -235.36247 0 Loop time of 0.568304 on 1 procs for 989 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.359267382 -235.362474748 -235.362474748 Force two-norm initial, final = 0.718193 1.02587e-05 Force max component initial, final = 0.676737 7.1467e-06 Final line search alpha, max atom move = 1 7.1467e-06 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33307 | 0.33307 | 0.33307 | 0.0 | 58.61 Neigh | 0.14053 | 0.14053 | 0.14053 | 0.0 | 24.73 Comm | 0.0433 | 0.0433 | 0.0433 | 0.0 | 7.62 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.14 Other | | 0.05044 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 620 Dangerous builds = 547 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863923 -235.40291 -235.40291 -135.63036 -87.519132 -51.086482 -268.28547 -235.40291 0 864000 -235.40515 -235.40515 7.7162976 6.0248608 4.6258344 12.498198 -235.40515 0 864100 -235.40527 -235.40527 -22.403256 -24.293697 -26.710791 -16.20528 -235.40527 0 864200 -235.40543 -235.40543 -4.2961233 -3.8581594 -5.1456957 -3.8845146 -235.40543 0 864300 -235.40544 -235.40544 0.010190274 0.024454391 -0.080122352 0.086238784 -235.40544 0 864400 -235.40544 -235.40544 0.095611977 0.078618989 0.10332411 0.10489283 -235.40544 0 864500 -235.40544 -235.40544 0.0016164545 0.01171795 -0.017097436 0.01022885 -235.40544 0 864514 -235.40544 -235.40544 0.00058996274 -0.0014620731 0.0016119573 0.001620004 -235.40544 0 Loop time of 0.280952 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.402911657 -235.405442589 -235.405442589 Force two-norm initial, final = 0.623801 7.87351e-06 Force max component initial, final = 0.575207 3.47432e-06 Final line search alpha, max atom move = 1 3.47432e-06 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15453 | 0.15453 | 0.15453 | 0.0 | 55.00 Neigh | 0.080092 | 0.080092 | 0.080092 | 0.0 | 28.51 Comm | 0.015789 | 0.015789 | 0.015789 | 0.0 | 5.62 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.17 Other | | 0.02995 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 394 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864514 -235.43548 -235.43548 -93.38363 -71.0766 -2.5204536 -206.55383 -235.43548 0 864600 -235.43711 -235.43711 -20.664697 -24.437287 -27.473275 -10.08353 -235.43711 0 864700 -235.4374 -235.4374 -2.7150712 0.87609903 3.5593317 -12.580644 -235.4374 0 864800 -235.43758 -235.43758 0.7992828 0.96154346 1.2365805 0.19972445 -235.43758 0 864900 -235.43761 -235.43761 -1.0390523 -1.2682367 -0.82898724 -1.0199329 -235.43761 0 865000 -235.43761 -235.43761 0.0026964124 0.01151958 0.0094559989 -0.012886342 -235.43761 0 865100 -235.43761 -235.43761 -0.00019171912 0.00099610396 0.00052078445 -0.0020920458 -235.43761 0 865200 -235.43761 -235.43761 -7.0163093e-06 1.2927134e-05 8.1405688e-06 -4.2116631e-05 -235.43761 0 865228 -235.43761 -235.43761 9.3378947e-07 9.4626422e-07 9.1675176e-07 9.3835242e-07 -235.43761 0 Loop time of 0.413351 on 1 procs for 714 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.435480898 -235.437614818 -235.437614818 Force two-norm initial, final = 0.477457 7.32311e-09 Force max component initial, final = 0.442744 2.02798e-09 Final line search alpha, max atom move = 0.5 1.01399e-09 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2406 | 0.2406 | 0.2406 | 0.0 | 58.21 Neigh | 0.10845 | 0.10845 | 0.10845 | 0.0 | 26.24 Comm | 0.020445 | 0.020445 | 0.020445 | 0.0 | 4.95 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.15 Other | | 0.04313 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 502 Dangerous builds = 460 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865228 -235.45781 -235.45781 -63.305463 -51.042294 21.65539 -160.52949 -235.45781 0 865300 -235.45958 -235.45958 8.5286682 7.2422528 6.6054861 11.738266 -235.45958 0 865400 -235.4597 -235.4597 -0.78711265 -1.0339341 -1.1638116 -0.16359216 -235.4597 0 865500 -235.45972 -235.45972 -0.83102504 -0.43115028 -1.2208667 -0.84105813 -235.45972 0 865600 -235.45972 -235.45972 -0.0079283363 -0.062961161 0.0014932799 0.037682873 -235.45972 0 865676 -235.45972 -235.45972 -0.00708601 -0.010968368 -0.0094361536 -0.00085350888 -235.45972 0 Loop time of 0.239863 on 1 procs for 448 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457811526 -235.459718388 -235.459718388 Force two-norm initial, final = 0.373337 3.38772e-05 Force max component initial, final = 0.344036 2.35037e-05 Final line search alpha, max atom move = 1 2.35037e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11681 | 0.11681 | 0.11681 | 0.0 | 48.70 Neigh | 0.088315 | 0.088315 | 0.088315 | 0.0 | 36.82 Comm | 0.011638 | 0.011638 | 0.011638 | 0.0 | 4.85 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.16 Other | | 0.02265 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 260 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865676 -235.47108 -235.47108 -32.348563 -32.361383 35.195547 -99.879853 -235.47108 0 865700 -235.47207 -235.47207 2.723137 1.4627568 2.3241328 4.3825213 -235.47207 0 865800 -235.47214 -235.47214 -2.7147107 -2.6771076 -2.7975239 -2.6695005 -235.47214 0 865900 -235.47214 -235.47214 -0.30509686 -0.4706169 -0.13207849 -0.3125952 -235.47214 0 866000 -235.47214 -235.47214 -0.0043659996 0.038298235 -0.015987753 -0.035408481 -235.47214 0 866100 -235.47214 -235.47214 0.00059735211 -0.00034067066 -0.00047702592 0.0026097529 -235.47214 0 866184 -235.47214 -235.47214 -0.00018643246 -0.00010997252 -9.5241852e-05 -0.00035408302 -235.47214 0 Loop time of 0.183866 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471075994 -235.472143796 -235.472143796 Force two-norm initial, final = 0.24456 8.2139e-07 Force max component initial, final = 0.214034 7.59058e-07 Final line search alpha, max atom move = 1 7.59058e-07 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13005 | 0.13005 | 0.13005 | 0.0 | 70.73 Neigh | 0.020006 | 0.020006 | 0.020006 | 0.0 | 10.88 Comm | 0.008858 | 0.008858 | 0.008858 | 0.0 | 4.82 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.04 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.23 Other | | 0.02446 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 87 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 : 866184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866184 -235.47451 -235.47451 8.4431639 -13.843477 43.112999 -3.9400303 -235.47451 0 866200 -235.47455 -235.47455 -0.1069912 -0.56452164 -0.10659971 0.35014773 -235.47455 0 866300 -235.47455 -235.47455 0.12856573 0.067568443 0.11916244 0.19896632 -235.47455 0 866400 -235.47455 -235.47455 0.0015484377 0.052166298 0.0030427531 -0.050563738 -235.47455 0 866500 -235.47455 -235.47455 -0.0057285091 -0.019025314 -0.0066466296 0.0084864162 -235.47455 0 866600 -235.47455 -235.47455 4.7772734e-06 5.8662407e-06 2.52054e-06 5.9450397e-06 -235.47455 0 866700 -235.47455 -235.47455 1.6528828e-06 3.9422456e-06 -3.8550655e-07 1.4019093e-06 -235.47455 0 866730 -235.47455 -235.47455 -2.2821439e-06 -2.9936672e-06 -3.2884818e-06 -5.6428276e-07 -235.47455 0 Loop time of 0.180386 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.47450841 -235.474549903 -235.474549903 Force two-norm initial, final = 0.0978815 9.61103e-09 Force max component initial, final = 0.0923827 7.04471e-09 Final line search alpha, max atom move = 1 7.04471e-09 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14238 | 0.14238 | 0.14238 | 0.0 | 78.93 Neigh | 0.0029566 | 0.0029566 | 0.0029566 | 0.0 | 1.64 Comm | 0.0079846 | 0.0079846 | 0.0079846 | 0.0 | 4.43 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.06 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.24 Other | | 0.02654 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866730 -235.47014 -235.47014 39.457959 1.5807724 37.4672 79.325903 -235.47014 0 866800 -235.47065 -235.47065 -0.7766572 -0.023567854 -1.6684158 -0.63798798 -235.47065 0 866900 -235.47066 -235.47066 0.0096033988 0.060142881 -0.018941748 -0.012390936 -235.47066 0 867000 -235.47066 -235.47066 -0.022036514 -0.060663483 -0.026805399 0.02135934 -235.47066 0 867100 -235.47066 -235.47066 -0.0014307426 -0.0017675551 -0.0027803305 0.0002556578 -235.47066 0 867200 -235.47066 -235.47066 -8.1099296e-05 -0.0003843419 -0.00013436697 0.00027541098 -235.47066 0 867237 -235.47066 -235.47066 0.00013209296 6.3575821e-05 -6.5798082e-05 0.00039850114 -235.47066 0 Loop time of 0.171232 on 1 procs for 507 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470144895 -235.470658818 -235.470658818 Force two-norm initial, final = 0.192067 9.18047e-07 Force max component initial, final = 0.169984 8.53767e-07 Final line search alpha, max atom move = 1 8.53767e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12365 | 0.12365 | 0.12365 | 0.0 | 72.21 Neigh | 0.016443 | 0.016443 | 0.016443 | 0.0 | 9.60 Comm | 0.0080063 | 0.0080063 | 0.0080063 | 0.0 | 4.68 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.05 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.22 Other | | 0.02266 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8450 ave 8450 max 8450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8450 Ave neighs/atom = 72.8448 Neighbor list builds = 88 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 : 867237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867237 -235.46325 -235.46325 14.959123 -27.10304 12.526257 59.454152 -235.46325 0 867300 -235.46364 -235.46364 -0.97403719 -2.354544 0.69165614 -1.2592237 -235.46364 0 867400 -235.46365 -235.46365 0.089342693 0.37880845 0.15932635 -0.27010672 -235.46365 0 867500 -235.46365 -235.46365 -0.10288475 -0.046183901 -0.20236764 -0.060102706 -235.46365 0 867600 -235.46365 -235.46365 -0.027225932 -0.030455854 -0.031571642 -0.019650301 -235.46365 0 867700 -235.46365 -235.46365 -0.0012509779 -0.0016891945 -0.0013885899 -0.00067514923 -235.46365 0 867800 -235.46365 -235.46365 -0.00035772692 -0.00036499337 -0.00036369848 -0.00034448891 -235.46365 0 867815 -235.46365 -235.46365 0.00021625703 0.00024466539 0.00025667229 0.00014743341 -235.46365 0 Loop time of 0.195787 on 1 procs for 578 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 = -235.463253361 -235.463652405 -235.463652405 Force two-norm initial, final = 0.147721 8.24583e-07 Force max component initial, final = 0.127413 5.5006e-07 Final line search alpha, max atom move = 1 5.5006e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14105 | 0.14105 | 0.14105 | 0.0 | 72.04 Neigh | 0.018256 | 0.018256 | 0.018256 | 0.0 | 9.32 Comm | 0.0098324 | 0.0098324 | 0.0098324 | 0.0 | 5.02 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.05 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.22 Other | | 0.02613 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 90 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 : 867815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867815 -235.45109 -235.45109 -34.180392 -84.038059 -10.434379 -8.0687383 -235.45109 0 867900 -235.45116 -235.45116 0.048618666 -0.064392602 0.097752208 0.11249639 -235.45116 0 868000 -235.45116 -235.45116 -0.0013987375 -0.0031353201 -0.0031538811 0.0020929886 -235.45116 0 868100 -235.45116 -235.45116 -0.0019555948 -0.0023342409 -0.0020738689 -0.0014586746 -235.45116 0 868171 -235.45116 -235.45116 -3.4887512e-05 -4.4553353e-05 -1.1662872e-05 -4.8446312e-05 -235.45116 0 Loop time of 0.116858 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.451087607 -235.451161728 -235.451161728 Force two-norm initial, final = 0.182859 1.2174e-06 Force max component initial, final = 0.1801 2.24085e-07 Final line search alpha, max atom move = 0.5 1.12042e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086737 | 0.086737 | 0.086737 | 0.0 | 74.22 Neigh | 0.0082941 | 0.0082941 | 0.0082941 | 0.0 | 7.10 Comm | 0.0054879 | 0.0054879 | 0.0054879 | 0.0 | 4.70 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.04 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.25 Other | | 0.016 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 40 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 : 868171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868171 -235.43045 -235.43045 -70.178862 -131.50944 -27.108039 -51.919112 -235.43045 0 868200 -235.43055 -235.43055 -0.11537188 0.16106794 -1.7015151 1.1943315 -235.43055 0 868300 -235.43056 -235.43056 -0.1781169 0.066342459 0.096594598 -0.69728776 -235.43056 0 868400 -235.43056 -235.43056 -0.0046135947 -0.069578996 -0.02471699 0.080455202 -235.43056 0 868500 -235.43056 -235.43056 0.029883556 0.049565108 0.0365774 0.0035081593 -235.43056 0 868600 -235.43056 -235.43056 -0.00012436106 -0.0021761269 -0.001963343 0.0037663867 -235.43056 0 868700 -235.43056 -235.43056 -3.6302844e-05 -1.2360889e-06 -6.7687248e-05 -3.9985195e-05 -235.43056 0 868703 -235.43056 -235.43056 0.00011565781 0.00013685726 0.00015807716 5.203901e-05 -235.43056 0 Loop time of 0.186133 on 1 procs for 532 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 = -235.430451415 -235.430562163 -235.430562163 Force two-norm initial, final = 0.30862 4.62589e-07 Force max component initial, final = 0.28181 3.38585e-07 Final line search alpha, max atom move = 1 3.38585e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14337 | 0.14337 | 0.14337 | 0.0 | 77.03 Neigh | 0.0065112 | 0.0065112 | 0.0065112 | 0.0 | 3.50 Comm | 0.0083101 | 0.0083101 | 0.0083101 | 0.0 | 4.46 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.05 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.25 Other | | 0.02737 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 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 : 868703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868703 -235.40142 -235.40142 -79.393447 -146.52167 -38.049378 -53.609294 -235.40142 0 868800 -235.40155 -235.40155 0.18456348 -0.0088321429 0.053241821 0.50928075 -235.40155 0 868900 -235.40155 -235.40155 0.085475244 0.041899803 0.13751772 0.077008211 -235.40155 0 869000 -235.40155 -235.40155 0.0050538041 0.046769253 -0.044285456 0.012677615 -235.40155 0 869100 -235.40155 -235.40155 0.0083035691 0.011625422 0.008806416 0.0044788696 -235.40155 0 869200 -235.40155 -235.40155 0.017628952 0.016884341 0.024361676 0.011640839 -235.40155 0 869300 -235.40155 -235.40155 0.0089770709 0.0065997617 0.0049897764 0.015341675 -235.40155 0 869326 -235.40155 -235.40155 0.0069450032 0.0050818815 0.0071995411 0.0085535871 -235.40155 0 Loop time of 0.303614 on 1 procs for 623 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.401422255 -235.401554048 -235.401554048 Force two-norm initial, final = 0.344255 2.68527e-05 Force max component initial, final = 0.313931 1.8321e-05 Final line search alpha, max atom move = 1 1.8321e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22311 | 0.22311 | 0.22311 | 0.0 | 73.48 Neigh | 0.007303 | 0.007303 | 0.007303 | 0.0 | 2.41 Comm | 0.025828 | 0.025828 | 0.025828 | 0.0 | 8.51 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.18 Other | | 0.04672 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 869326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869326 -235.36744 -235.36744 -50.141775 -106.27004 -38.885297 -5.2699844 -235.36744 0 869400 -235.36764 -235.36764 -0.65445224 -0.18825757 -1.1199878 -0.65511137 -235.36764 0 869500 -235.36764 -235.36764 0.007898773 0.0061898441 0.0076711899 0.0098352851 -235.36764 0 869600 -235.36764 -235.36764 -0.0019775818 0.0041171397 0.0015289053 -0.01157879 -235.36764 0 869680 -235.36764 -235.36764 0.0014690791 0.0014483436 0.0013971361 0.0015617575 -235.36764 0 Loop time of 0.156885 on 1 procs for 354 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.367441904 -235.367642432 -235.367642432 Force two-norm initial, final = 0.244564 5.46229e-06 Force max component initial, final = 0.227649 3.34449e-06 Final line search alpha, max atom move = 1 3.34449e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097819 | 0.097819 | 0.097819 | 0.0 | 62.35 Neigh | 0.035934 | 0.035934 | 0.035934 | 0.0 | 22.90 Comm | 0.0062823 | 0.0062823 | 0.0062823 | 0.0 | 4.00 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.18 Other | | 0.01652 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 82 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 : 869680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869680 -235.33714 -235.33714 16.601515 -3.8675081 -29.317061 82.989113 -235.33714 0 869700 -235.33756 -235.33756 -9.6226181 7.3536274 -3.5597171 -32.661765 -235.33756 0 869800 -235.33824 -235.33824 -0.46075168 -0.80925063 3.0025061 -3.5755105 -235.33824 0 869900 -235.33826 -235.33826 -0.097104867 -0.26141282 -0.073842365 0.043940581 -235.33826 0 870000 -235.33826 -235.33826 -0.26971599 -0.26342237 -0.20946508 -0.33626053 -235.33826 0 870100 -235.33826 -235.33826 0.015415569 0.017009947 0.054629328 -0.025392569 -235.33826 0 870200 -235.33826 -235.33826 0.020786409 0.02560621 0.0062652399 0.030487776 -235.33826 0 870232 -235.33826 -235.33826 0.0013280625 -0.00058176116 0.002036762 0.0025291866 -235.33826 0 Loop time of 0.240408 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 = -235.337139821 -235.338256358 -235.338256358 Force two-norm initial, final = 0.200071 7.69391e-06 Force max component initial, final = 0.177758 5.41597e-06 Final line search alpha, max atom move = 1 5.41597e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15425 | 0.15425 | 0.15425 | 0.0 | 64.16 Neigh | 0.043546 | 0.043546 | 0.043546 | 0.0 | 18.11 Comm | 0.012233 | 0.012233 | 0.012233 | 0.0 | 5.09 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.05 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.21 Other | | 0.02974 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 180 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870232 -235.32352 -235.32352 90.392381 117.96057 -4.7537471 157.97032 -235.32352 0 870300 -235.3259 -235.3259 -3.4531283 -10.467561 -7.4268896 7.5350657 -235.3259 0 870400 -235.32598 -235.32598 5.2883281 7.2011136 6.3681877 2.295683 -235.32598 0 870500 -235.32604 -235.32604 -4.7072008 -3.6094387 -4.0968849 -6.4152787 -235.32604 0 870600 -235.32608 -235.32608 -1.5195813 -4.7980967 -3.4273051 3.6666578 -235.32608 0 870700 -235.32626 -235.32626 -2.7798917 0.47353692 -10.681193 1.8679812 -235.32626 0 870800 -235.32628 -235.32628 -0.10553293 -0.25613358 -0.14628575 0.085820526 -235.32628 0 870900 -235.32628 -235.32628 0.08378113 -0.26908234 0.12434068 0.39608505 -235.32628 0 871000 -235.32628 -235.32628 -0.0089548066 -0.0095225797 -0.013653077 -0.0036887626 -235.32628 0 871100 -235.32628 -235.32628 -0.00098751209 1.2237651e-05 0.0016260495 -0.0046008234 -235.32628 0 871200 -235.32628 -235.32628 -0.0017065571 -0.014197885 0.0078058252 0.001272388 -235.32628 0 871300 -235.32628 -235.32628 -0.013973417 -0.012064886 0.0067270313 -0.036582397 -235.32628 0 871400 -235.32628 -235.32628 -1.5167422e-05 -1.0097628e-05 -1.4811689e-05 -2.0592949e-05 -235.32628 0 871457 -235.32628 -235.32628 3.7928151e-07 6.6843305e-07 3.8224683e-07 8.7164646e-08 -235.32628 0 Loop time of 0.593347 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 = -235.32352339 -235.326279941 -235.326279941 Force two-norm initial, final = 0.431923 2.09646e-09 Force max component initial, final = 0.338397 1.43121e-09 Final line search alpha, max atom move = 1 1.43121e-09 Iterations, force evaluations = 1225 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3305 | 0.3305 | 0.3305 | 0.0 | 55.70 Neigh | 0.16508 | 0.16508 | 0.16508 | 0.0 | 27.82 Comm | 0.032752 | 0.032752 | 0.032752 | 0.0 | 5.52 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.18 Other | | 0.06378 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 756 Dangerous builds = 663 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871457 -235.32707 -235.32707 -13.151238 -18.919138 1.5685596 -22.103136 -235.32707 0 871500 -235.32713 -235.32713 0.48189013 2.8579584 -1.2236984 -0.18858966 -235.32713 0 871600 -235.32713 -235.32713 -0.29897636 -0.31295768 -0.45997086 -0.12400054 -235.32713 0 871700 -235.32713 -235.32713 -0.00692143 -0.11184922 0.0065432306 0.084541698 -235.32713 0 871800 -235.32713 -235.32713 -0.023959668 0.011823536 -0.073692643 -0.010009897 -235.32713 0 871900 -235.32713 -235.32713 -0.00031944036 0.014301228 -0.0019835519 -0.013275998 -235.32713 0 872000 -235.32713 -235.32713 -0.0029820251 -0.0022496913 -0.001562673 -0.0051337109 -235.32713 0 872012 -235.32713 -235.32713 -0.0020725321 -0.00082843691 0.0058205127 -0.011209672 -235.32713 0 Loop time of 0.185115 on 1 procs for 555 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.327069114 -235.327129636 -235.327129636 Force two-norm initial, final = 0.0636106 2.82783e-05 Force max component initial, final = 0.0473646 2.40214e-05 Final line search alpha, max atom move = 1 2.40214e-05 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14353 | 0.14353 | 0.14353 | 0.0 | 77.53 Neigh | 0.0058763 | 0.0058763 | 0.0058763 | 0.0 | 3.17 Comm | 0.0081713 | 0.0081713 | 0.0081713 | 0.0 | 4.41 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.05 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.25 Other | | 0.02698 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 29 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 : 872012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872012 -235.34017 -235.34017 -82.863407 -107.91096 11.79804 -152.4773 -235.34017 0 872100 -235.34263 -235.34263 -6.0029708 -18.785238 -11.130088 11.906414 -235.34263 0 872200 -235.3428 -235.3428 8.2914198 13.624881 10.425071 0.82430808 -235.3428 0 872300 -235.3429 -235.3429 -6.9339307 -7.1995444 -6.9846037 -6.6176441 -235.3429 0 872400 -235.34307 -235.34307 -0.43604434 1.0660638 -0.039014185 -2.3351826 -235.34307 0 872500 -235.34314 -235.34314 1.2245786 0.32817849 0.71939606 2.6261613 -235.34314 0 872600 -235.34314 -235.34314 0.070823207 -0.05028514 0.13821929 0.12453547 -235.34314 0 872700 -235.34314 -235.34314 -0.029880846 -0.024024419 -0.034938506 -0.030679612 -235.34314 0 872800 -235.34314 -235.34314 8.8525085e-05 0.0015849139 0.0013301412 -0.0026494798 -235.34314 0 872900 -235.34314 -235.34314 0.0023714996 0.0020047356 0.002049605 0.0030601582 -235.34314 0 873000 -235.34314 -235.34314 -0.00066909963 -0.0015186752 -0.0016701139 0.0011814903 -235.34314 0 873075 -235.34314 -235.34314 2.8502236e-05 1.3729926e-05 3.085763e-05 4.091915e-05 -235.34314 0 Loop time of 0.490777 on 1 procs for 1063 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.340171689 -235.343142979 -235.343142979 Force two-norm initial, final = 0.410742 5.50144e-07 Force max component initial, final = 0.326724 1.66612e-07 Final line search alpha, max atom move = 0.5 8.33061e-08 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27673 | 0.27673 | 0.27673 | 0.0 | 56.39 Neigh | 0.1323 | 0.1323 | 0.1323 | 0.0 | 26.96 Comm | 0.027355 | 0.027355 | 0.027355 | 0.0 | 5.57 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.04 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.18 Other | | 0.05333 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 654 Dangerous builds = 561 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873075 -235.3736 -235.3736 -8.8311315 13.289088 34.238847 -74.021329 -235.3736 0 873100 -235.37445 -235.37445 -4.2319393 -3.2845873 -3.8189395 -5.592291 -235.37445 0 873200 -235.37451 -235.37451 -5.1306059 -3.564629 -7.9205838 -3.9066049 -235.37451 0 873300 -235.37451 -235.37451 -0.047614824 -0.10167843 -0.011266116 -0.029899922 -235.37451 0 873400 -235.37451 -235.37451 -0.0057577843 0.024471277 0.018794989 -0.060539619 -235.37451 0 873500 -235.37451 -235.37451 -0.00044411992 -0.0069738405 -0.0038406611 0.0094821419 -235.37451 0 873529 -235.37451 -235.37451 -0.00022261199 -0.00036003399 -0.00015527683 -0.00015252514 -235.37451 0 Loop time of 0.179315 on 1 procs for 454 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.373598066 -235.374514167 -235.374514167 Force two-norm initial, final = 0.188357 2.02403e-06 Force max component initial, final = 0.158557 7.71245e-07 Final line search alpha, max atom move = 1 7.71245e-07 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12199 | 0.12199 | 0.12199 | 0.0 | 68.03 Neigh | 0.024244 | 0.024244 | 0.024244 | 0.0 | 13.52 Comm | 0.0088913 | 0.0088913 | 0.0088913 | 0.0 | 4.96 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.05 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.22 Other | | 0.02371 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 116 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 : 873529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873529 -235.40783 -235.40783 56.938789 115.19674 38.666101 16.953524 -235.40783 0 873600 -235.40798 -235.40798 0.6425239 1.3214503 -0.020441321 0.62656276 -235.40798 0 873700 -235.40798 -235.40798 -0.06948303 0.076033685 -0.028869386 -0.25561339 -235.40798 0 873800 -235.40798 -235.40798 -0.16129119 -0.19771566 -0.12115098 -0.16500693 -235.40798 0 873900 -235.40798 -235.40798 0.23978335 0.26260295 0.14436721 0.3123799 -235.40798 0 874000 -235.40798 -235.40798 0.0008964125 0.001330036 0.00060698359 0.00075221792 -235.40798 0 874100 -235.40798 -235.40798 9.2221326e-06 1.0462288e-05 1.1658767e-05 5.5453433e-06 -235.40798 0 874200 -235.40798 -235.40798 7.0196296e-08 -6.7141933e-07 4.7444821e-07 4.0756001e-07 -235.40798 0 874249 -235.40798 -235.40798 2.653158e-08 -9.2766372e-08 1.5936764e-07 1.2993467e-08 -235.40798 0 Loop time of 0.247073 on 1 procs for 720 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 = -235.407827844 -235.407983646 -235.407983646 Force two-norm initial, final = 0.263976 3.96769e-10 Force max component initial, final = 0.246748 3.4145e-10 Final line search alpha, max atom move = 1 3.4145e-10 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19167 | 0.19167 | 0.19167 | 0.0 | 77.58 Neigh | 0.0072963 | 0.0072963 | 0.0072963 | 0.0 | 2.95 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 4.43 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.06 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.25 Other | | 0.03639 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874249 -235.43531 -235.43531 80.113685 147.30741 36.080358 56.953284 -235.43531 0 874300 -235.43544 -235.43544 2.6522811 0.89178692 2.6324434 4.4326129 -235.43544 0 874400 -235.43544 -235.43544 0.38244781 0.45747199 0.40008012 0.28979131 -235.43544 0 874500 -235.43544 -235.43544 -0.0088123034 -0.018150278 0.012805078 -0.02109171 -235.43544 0 874600 -235.43544 -235.43544 0.0065945788 0.0076545426 0.0054279728 0.006701221 -235.43544 0 874700 -235.43544 -235.43544 -4.1427875e-05 -0.00012083854 0.00012962631 -0.0001330714 -235.43544 0 874800 -235.43544 -235.43544 -1.2034996e-06 -4.3041281e-06 -1.6420518e-06 2.3356811e-06 -235.43544 0 874836 -235.43544 -235.43544 3.8290964e-06 5.0735987e-06 3.9644845e-06 2.4492062e-06 -235.43544 0 Loop time of 0.202965 on 1 procs for 587 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.43530959 -235.435443802 -235.435443802 Force two-norm initial, final = 0.347196 1.53585e-08 Force max component initial, final = 0.315569 1.08643e-08 Final line search alpha, max atom move = 1 1.08643e-08 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15185 | 0.15185 | 0.15185 | 0.0 | 74.82 Neigh | 0.012115 | 0.012115 | 0.012115 | 0.0 | 5.97 Comm | 0.0094278 | 0.0094278 | 0.0094278 | 0.0 | 4.65 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.04 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.23 Other | | 0.02902 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874836 -235.4542 -235.4542 63.745907 123.0106 23.510577 44.716545 -235.4542 0 874900 -235.45429 -235.45429 -2.3063949 -2.0073248 -4.1017743 -0.81008578 -235.45429 0 875000 -235.45429 -235.45429 0.05563257 0.2316097 0.037312447 -0.10202444 -235.45429 0 875100 -235.45429 -235.45429 -0.16523182 -0.1674006 -0.16823093 -0.16006393 -235.45429 0 875200 -235.45429 -235.45429 -0.011407657 -0.012185171 -0.010969173 -0.011068626 -235.45429 0 875231 -235.45429 -235.45429 -4.3254034e-05 -5.4838097e-06 9.0130993e-05 -0.00021440928 -235.45429 0 Loop time of 0.135344 on 1 procs for 395 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.454196251 -235.454291267 -235.454291267 Force two-norm initial, final = 0.285038 1.18564e-06 Force max component initial, final = 0.263566 4.5951e-07 Final line search alpha, max atom move = 0.5 2.29755e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098278 | 0.098278 | 0.098278 | 0.0 | 72.61 Neigh | 0.011317 | 0.011317 | 0.011317 | 0.0 | 8.36 Comm | 0.0066652 | 0.0066652 | 0.0066652 | 0.0 | 4.92 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.05 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.25 Other | | 0.01868 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875231 -235.46532 -235.46532 26.515358 73.013194 6.9321547 -0.39927559 -235.46532 0 875300 -235.46541 -235.46541 -0.010995736 -0.042769844 -0.0085247255 0.018307363 -235.46541 0 875369 -235.46541 -235.46541 0.0059382584 0.0033775263 0.0072301112 0.0072071379 -235.46541 0 Loop time of 0.0602582 on 1 procs for 138 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.465323969 -235.46541236 -235.46541236 Force two-norm initial, final = 0.158009 2.36433e-05 Force max component initial, final = 0.156463 1.54972e-05 Final line search alpha, max atom move = 1 1.54972e-05 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043673 | 0.043673 | 0.043673 | 0.0 | 72.48 Neigh | 0.0052559 | 0.0052559 | 0.0052559 | 0.0 | 8.72 Comm | 0.0028133 | 0.0028133 | 0.0028133 | 0.0 | 4.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.25 Other | | 0.008352 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875369 -235.47127 -235.47127 -18.601904 18.024394 -15.628506 -58.201599 -235.47127 0 875400 -235.47163 -235.47163 -86.316046 -80.228808 -84.270057 -94.449272 -235.47163 0 875500 -235.4717 -235.4717 0.38392953 0.14558104 0.57060805 0.4355995 -235.4717 0 875600 -235.4717 -235.4717 -0.011315006 0.026606708 -0.032643142 -0.027908584 -235.4717 0 875700 -235.4717 -235.4717 -0.0069560222 0.016707848 -0.040166727 0.0025908122 -235.4717 0 875800 -235.4717 -235.4717 -0.0046948722 0.015061562 -0.043390993 0.014244815 -235.4717 0 875817 -235.4717 -235.4717 -0.0028060164 -0.0039089397 0.0041440325 -0.008653142 -235.4717 0 Loop time of 0.165414 on 1 procs for 448 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471271591 -235.471697828 -235.471697828 Force two-norm initial, final = 0.139363 2.83045e-05 Force max component initial, final = 0.124731 1.8549e-05 Final line search alpha, max atom move = 1 1.8549e-05 Iterations, force evaluations = 448 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11598 | 0.11598 | 0.11598 | 0.0 | 70.11 Neigh | 0.019062 | 0.019062 | 0.019062 | 0.0 | 11.52 Comm | 0.0079818 | 0.0079818 | 0.0079818 | 0.0 | 4.83 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.04 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.22 Other | | 0.02196 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 96 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 : 875817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875817 -235.4744 -235.4744 -38.173697 -5.8385296 -38.398917 -70.283644 -235.4744 0 875900 -235.47477 -235.47477 -1.0460204 -1.8385902 -0.77095411 -0.52851685 -235.47477 0 876000 -235.47477 -235.47477 -0.076377758 -0.044393204 -0.077385561 -0.10735451 -235.47477 0 876045 -235.47477 -235.47477 -0.038130508 -0.02992549 -0.059143907 -0.025322129 -235.47477 0 Loop time of 0.102546 on 1 procs for 228 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474401446 -235.474772167 -235.474772167 Force two-norm initial, final = 0.175131 0.000152375 Force max component initial, final = 0.150618 0.000126744 Final line search alpha, max atom move = 1 0.000126744 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062304 | 0.062304 | 0.062304 | 0.0 | 60.76 Neigh | 0.022198 | 0.022198 | 0.022198 | 0.0 | 21.65 Comm | 0.005568 | 0.005568 | 0.005568 | 0.0 | 5.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.03 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.19 Other | | 0.01225 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 94 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876045 -235.47027 -235.47027 2.979176 21.525939 -43.836317 31.247906 -235.47027 0 876100 -235.47044 -235.47044 -0.33934721 -1.5230817 -1.4424121 1.9474522 -235.47044 0 876200 -235.47044 -235.47044 -0.03325586 -0.17413583 0.17025959 -0.095891336 -235.47044 0 876300 -235.47044 -235.47044 -0.041373646 -0.16475693 0.039285206 0.0013507899 -235.47044 0 876400 -235.47044 -235.47044 0.0055768896 0.0047089571 0.0043987118 0.007623 -235.47044 0 876500 -235.47044 -235.47044 0.00023350152 0.00037983922 -0.0037442888 0.0040649541 -235.47044 0 876550 -235.47044 -235.47044 0.00078756687 -0.0023279218 0.0027660408 0.0019245816 -235.47044 0 Loop time of 0.169982 on 1 procs for 505 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470270287 -235.470436511 -235.470436511 Force two-norm initial, final = 0.126609 9.08356e-06 Force max component initial, final = 0.0939336 5.92905e-06 Final line search alpha, max atom move = 1 5.92905e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13212 | 0.13212 | 0.13212 | 0.0 | 77.73 Neigh | 0.0051646 | 0.0051646 | 0.0051646 | 0.0 | 3.04 Comm | 0.007477 | 0.007477 | 0.007477 | 0.0 | 4.40 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.05 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.25 Other | | 0.02473 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 876550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876550 -235.4544 -235.4544 49.730689 42.673495 -35.66453 142.1831 -235.4544 0 876600 -235.45594 -235.45594 -2.8930529 -2.6188027 -2.5923625 -3.4679935 -235.45594 0 876700 -235.45598 -235.45598 0.56673819 2.2355372 -2.2375482 1.7022255 -235.45598 0 876800 -235.45598 -235.45598 -0.074783022 -0.097081226 -0.12680568 -0.00046215649 -235.45598 0 876900 -235.45598 -235.45598 0.00069978428 0.0026422227 -0.0026888279 0.0021459581 -235.45598 0 877000 -235.45598 -235.45598 0.0041213613 0.003171398 0.0042378533 0.0049548326 -235.45598 0 877100 -235.45598 -235.45598 -1.4846631e-05 0.00029397025 0.00016806423 -0.00050657438 -235.45598 0 877200 -235.45598 -235.45598 -0.00013191592 -0.00014969164 -0.00016362401 -8.2432122e-05 -235.45598 0 877300 -235.45598 -235.45598 -2.2263086e-05 -1.5369806e-05 -1.7303379e-05 -3.4116072e-05 -235.45598 0 877386 -235.45598 -235.45598 -4.3924177e-06 -5.1116777e-06 -6.050626e-06 -2.0149494e-06 -235.45598 0 Loop time of 0.280162 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 = -235.454401698 -235.455984572 -235.455984572 Force two-norm initial, final = 0.337205 1.76998e-08 Force max component initial, final = 0.304672 1.29717e-08 Final line search alpha, max atom move = 1 1.29717e-08 Iterations, force evaluations = 836 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2046 | 0.2046 | 0.2046 | 0.0 | 73.03 Neigh | 0.022442 | 0.022442 | 0.022442 | 0.0 | 8.01 Comm | 0.013334 | 0.013334 | 0.013334 | 0.0 | 4.76 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.24 Other | | 0.03901 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 106 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877386 -235.42945 -235.42945 81.931013 56.917726 -21.023654 209.89897 -235.42945 0 877400 -235.43169 -235.43169 36.000779 49.54761 0.56577988 57.888948 -235.43169 0 877500 -235.4319 -235.4319 -1.0707096 -0.43396962 -0.83843767 -1.9397214 -235.4319 0 877600 -235.43191 -235.43191 -0.54335315 -1.043608 -0.39251734 -0.19393413 -235.43191 0 877700 -235.43191 -235.43191 0.034971347 0.019149473 0.055871547 0.02989302 -235.43191 0 877800 -235.43191 -235.43191 0.0078536152 0.082727184 -0.016229635 -0.042936704 -235.43191 0 877840 -235.43191 -235.43191 0.00076857573 0.002477215 0.0046204863 -0.0047919741 -235.43191 0 Loop time of 0.175492 on 1 procs for 454 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.429453622 -235.431907862 -235.431907862 Force two-norm initial, final = 0.480854 1.79889e-05 Force max component initial, final = 0.449804 1.02643e-05 Final line search alpha, max atom move = 1 1.02643e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12637 | 0.12637 | 0.12637 | 0.0 | 72.01 Neigh | 0.01584 | 0.01584 | 0.01584 | 0.0 | 9.03 Comm | 0.0084 | 0.0084 | 0.0084 | 0.0 | 4.79 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.04 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.24 Other | | 0.02438 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877840 -235.39496 -235.39496 112.28028 73.939851 6.7790626 256.12194 -235.39496 0 877900 -235.3975 -235.3975 -0.45847473 7.3594072 -10.428058 1.693227 -235.3975 0 878000 -235.39756 -235.39756 0.63407129 2.1056813 0.47957565 -0.68304305 -235.39756 0 878100 -235.39756 -235.39756 0.0035302697 0.028265619 0.0075614355 -0.025236246 -235.39756 0 878200 -235.39756 -235.39756 0.074124564 0.07530203 0.069673078 0.077398583 -235.39756 0 878300 -235.39756 -235.39756 -0.0016244536 -0.0014461978 -0.0013777531 -0.00204941 -235.39756 0 878400 -235.39756 -235.39756 0.00023875209 0.00016779057 0.00018095929 0.00036750641 -235.39756 0 878426 -235.39756 -235.39756 -0.00022587529 -0.00027754005 -0.00025040697 -0.00014967886 -235.39756 0 Loop time of 0.237032 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394955138 -235.397560302 -235.397560302 Force two-norm initial, final = 0.583617 8.72957e-07 Force max component initial, final = 0.548918 5.94922e-07 Final line search alpha, max atom move = 1 5.94922e-07 Iterations, force evaluations = 586 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16642 | 0.16642 | 0.16642 | 0.0 | 70.21 Neigh | 0.025569 | 0.025569 | 0.025569 | 0.0 | 10.79 Comm | 0.011567 | 0.011567 | 0.011567 | 0.0 | 4.88 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.24 Other | | 0.03279 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 108 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878426 -235.34946 -235.34946 144.7198 76.568387 51.129419 306.4616 -235.34946 0 878500 -235.35226 -235.35226 0.80645197 1.8138256 3.1586523 -2.553122 -235.35226 0 878600 -235.35235 -235.35235 -7.8079365 -8.1837478 -9.0786189 -6.1614427 -235.35235 0 878700 -235.35236 -235.35236 -0.18033286 -0.016099341 0.41872264 -0.94362188 -235.35236 0 878800 -235.35236 -235.35236 -0.14699611 -0.17334974 -0.22790745 -0.039731132 -235.35236 0 878900 -235.35236 -235.35236 -0.0016063721 0.0013062393 0.0042915929 -0.010416948 -235.35236 0 879000 -235.35236 -235.35236 -0.0013707391 5.3519009e-05 0.0037573614 -0.0079230976 -235.35236 0 879056 -235.35236 -235.35236 -0.00010237723 -0.002669555 0.0011258981 0.0012365252 -235.35236 0 Loop time of 0.234792 on 1 procs for 630 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.349457277 -235.352364222 -235.352364222 Force two-norm initial, final = 0.697195 7.12603e-06 Force max component initial, final = 0.656923 5.72446e-06 Final line search alpha, max atom move = 1 5.72446e-06 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15202 | 0.15202 | 0.15202 | 0.0 | 64.75 Neigh | 0.04137 | 0.04137 | 0.04137 | 0.0 | 17.62 Comm | 0.012122 | 0.012122 | 0.012122 | 0.0 | 5.16 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.20 Other | | 0.02871 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 186 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 : 879056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879056 -235.29406 -235.29406 165.89919 50.203342 88.775687 358.71855 -235.29406 0 879100 -235.29723 -235.29723 -5.8775506 -14.024968 -20.375521 16.767837 -235.29723 0 879200 -235.29746 -235.29746 5.8684498 7.5038247 8.8641356 1.2373892 -235.29746 0 879300 -235.29755 -235.29755 -5.6260643 -4.7492723 -4.2095187 -7.919402 -235.29755 0 879400 -235.2976 -235.2976 -1.8515993 -4.4828706 -6.5492543 5.4773268 -235.2976 0 879500 -235.2978 -235.2978 -0.27496984 0.30713614 -0.2596087 -0.87243697 -235.2978 0 879600 -235.29782 -235.29782 -0.7991637 -1.1461235 -1.212378 -0.038989565 -235.29782 0 879700 -235.29782 -235.29782 -0.15800702 -0.0088844438 -0.12809252 -0.33704409 -235.29782 0 879800 -235.29782 -235.29782 -0.073651399 -0.076747169 -0.071518463 -0.072688563 -235.29782 0 879900 -235.29782 -235.29782 0.00018611349 0.0010440372 0.001876653 -0.0023623497 -235.29782 0 879988 -235.29782 -235.29782 -0.00068943011 -0.0007878179 0.002487368 -0.0037678405 -235.29782 0 Loop time of 0.449677 on 1 procs for 932 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.294062156 -235.297824048 -235.297824048 Force two-norm initial, final = 0.81181 1.31005e-05 Force max component initial, final = 0.769135 8.07572e-06 Final line search alpha, max atom move = 1 8.07572e-06 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23968 | 0.23968 | 0.23968 | 0.0 | 53.30 Neigh | 0.13729 | 0.13729 | 0.13729 | 0.0 | 30.53 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 5.72 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.17 Other | | 0.0461 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 680 Dangerous builds = 598 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879988 -235.23622 -235.23622 235.49839 87.271205 149.3654 469.85855 -235.23622 0 880000 -235.24196 -235.24196 -17.127642 -81.5252 41.694571 -11.552297 -235.24196 0 880100 -235.24308 -235.24308 3.6853235 2.799324 4.3847769 3.8718697 -235.24308 0 880200 -235.2432 -235.2432 -2.0244726 -3.0494546 -1.8221608 -1.2018023 -235.2432 0 880300 -235.24321 -235.24321 0.47116326 0.6866804 0.5834411 0.14336829 -235.24321 0 880400 -235.24321 -235.24321 -0.00043602053 0.020989946 0.0092987142 -0.031596721 -235.24321 0 880500 -235.24321 -235.24321 -0.025144473 -0.021154112 -0.024527237 -0.029752069 -235.24321 0 880573 -235.24321 -235.24321 1.833805e-06 9.6579784e-06 4.6985989e-06 -8.8551621e-06 -235.24321 0 Loop time of 0.217942 on 1 procs for 585 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.236218097 -235.243206983 -235.243206983 Force two-norm initial, final = 1.08921 2.84287e-07 Force max component initial, final = 1.00772 8.89417e-08 Final line search alpha, max atom move = 0.5 4.44709e-08 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13998 | 0.13998 | 0.13998 | 0.0 | 64.23 Neigh | 0.039495 | 0.039495 | 0.039495 | 0.0 | 18.12 Comm | 0.01174 | 0.01174 | 0.01174 | 0.0 | 5.39 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.05 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.21 Other | | 0.02617 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 209 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880573 -235.19431 -235.19431 328.94964 170.16462 220.96216 595.72214 -235.19431 0 880600 -235.20573 -235.20573 -10.622349 -26.640272 -11.844086 6.6173096 -235.20573 0 880700 -235.2066 -235.2066 -8.8640107 -12.016166 -12.721802 -1.8540646 -235.2066 0 880800 -235.20669 -235.20669 -0.35476195 -0.0017494637 -0.53033418 -0.53220219 -235.20669 0 880900 -235.2067 -235.2067 0.063115255 -0.18682839 0.26468718 0.11148698 -235.2067 0 881000 -235.2067 -235.2067 0.0098342743 0.10699019 0.052582396 -0.13006976 -235.2067 0 881100 -235.2067 -235.2067 0.0040098922 0.0045948895 0.0040065891 0.0034281979 -235.2067 0 881200 -235.2067 -235.2067 -8.5110171e-06 4.4921405e-05 -6.4452572e-05 -6.0018845e-06 -235.2067 0 881300 -235.2067 -235.2067 1.9992245e-06 6.7070917e-06 2.6108511e-05 -2.6817929e-05 -235.2067 0 881305 -235.2067 -235.2067 -1.588607e-06 -1.6700704e-05 -1.0891686e-05 2.2826569e-05 -235.2067 0 Loop time of 0.281944 on 1 procs for 732 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194306701 -235.206697422 -235.206697422 Force two-norm initial, final = 1.42967 6.52393e-08 Force max component initial, final = 1.27825 4.89673e-08 Final line search alpha, max atom move = 1 4.89673e-08 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1928 | 0.1928 | 0.1928 | 0.0 | 68.38 Neigh | 0.038192 | 0.038192 | 0.038192 | 0.0 | 13.55 Comm | 0.013772 | 0.013772 | 0.013772 | 0.0 | 4.88 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.05 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.22 Other | | 0.03643 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 195 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881305 -235.18491 -235.18491 332.48293 209.48928 233.89069 554.06882 -235.18491 0 881400 -235.19339 -235.19339 -1.6318795 0.6795348 0.91802975 -6.4932031 -235.19339 0 881500 -235.1936 -235.1936 -0.78252187 -0.76483236 -0.77135734 -0.8113759 -235.1936 0 881600 -235.19362 -235.19362 0.42377778 0.55529295 0.92867034 -0.21262995 -235.19362 0 881700 -235.19362 -235.19362 0.13243296 -0.048466509 -0.011394394 0.45715978 -235.19362 0 881800 -235.19362 -235.19362 0.1718826 0.10567751 0.20400121 0.20596908 -235.19362 0 881900 -235.19362 -235.19362 0.0013240622 -0.0024787666 -0.012465527 0.01891648 -235.19362 0 882000 -235.19362 -235.19362 -0.0071492706 -0.019340575 0.0089850025 -0.011092239 -235.19362 0 882044 -235.19362 -235.19362 0.0001987624 -0.0022068239 0.0031256023 -0.00032249122 -235.19362 0 Loop time of 0.30712 on 1 procs for 739 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.184914461 -235.193615592 -235.193615592 Force two-norm initial, final = 1.38076 8.26961e-06 Force max component initial, final = 1.18966 6.71556e-06 Final line search alpha, max atom move = 1 6.71556e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19499 | 0.19499 | 0.19499 | 0.0 | 63.49 Neigh | 0.058567 | 0.058567 | 0.058567 | 0.0 | 19.07 Comm | 0.015906 | 0.015906 | 0.015906 | 0.0 | 5.18 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.21 Other | | 0.0369 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 288 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882044 -235.19311 -235.19311 60.490321 48.44158 41.951427 91.077958 -235.19311 0 882100 -235.19333 -235.19333 -0.94700209 -0.85699826 1.1357644 -3.1197724 -235.19333 0 882200 -235.19334 -235.19334 0.036283742 0.58232941 0.15773936 -0.63121755 -235.19334 0 882300 -235.19334 -235.19334 0.013011502 0.026099515 0.018536804 -0.0056018136 -235.19334 0 882400 -235.19334 -235.19334 0.153829 0.13828712 0.1730302 0.15016969 -235.19334 0 882500 -235.19334 -235.19334 0.0016760159 -0.007143271 0.013187313 -0.0010159943 -235.19334 0 882600 -235.19334 -235.19334 0.00082916953 0.002785837 0.0027254578 -0.0030237861 -235.19334 0 882700 -235.19334 -235.19334 0.0010495993 0.0015698197 0.00068776603 0.00089121229 -235.19334 0 882776 -235.19334 -235.19334 3.5584984e-05 0.00011512367 8.9748179e-06 -1.7343534e-05 -235.19334 0 Loop time of 0.290052 on 1 procs for 732 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193109614 -235.193335705 -235.193335705 Force two-norm initial, final = 0.241236 6.604e-07 Force max component initial, final = 0.195663 2.47333e-07 Final line search alpha, max atom move = 0.5 1.23666e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21631 | 0.21631 | 0.21631 | 0.0 | 74.58 Neigh | 0.013374 | 0.013374 | 0.013374 | 0.0 | 4.61 Comm | 0.012523 | 0.012523 | 0.012523 | 0.0 | 4.32 Output | 0.0068221 | 0.0068221 | 0.0068221 | 0.0 | 2.35 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.24 Other | | 0.04032 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882776 -235.1917 -235.1917 279.28529 194.97188 230.72119 412.16281 -235.1917 0 882800 -235.19433 -235.19433 -67.361393 -99.740375 -101.12145 -1.2223527 -235.19433 0 882900 -235.1946 -235.1946 1.7330268 1.3798793 1.7915273 2.0276739 -235.1946 0 883000 -235.19463 -235.19463 0.15668796 0.15501746 0.1646914 0.15035502 -235.19463 0 883100 -235.19463 -235.19463 0.042892009 0.038585159 0.11513298 -0.02504211 -235.19463 0 883200 -235.19463 -235.19463 -0.14088992 -0.0027322793 -0.24791894 -0.17201854 -235.19463 0 883300 -235.19463 -235.19463 -0.0014592897 9.1605102e-05 -0.0018103872 -0.0026590871 -235.19463 0 883400 -235.19463 -235.19463 -1.5898059e-05 -0.0021714572 0.0021412643 -1.7501363e-05 -235.19463 0 883500 -235.19463 -235.19463 2.5179462e-05 0.00026354953 -0.00015597591 -3.2035234e-05 -235.19463 0 883537 -235.19463 -235.19463 -5.2369557e-06 -2.29147e-05 5.7282158e-06 1.4756165e-06 -235.19463 0 Loop time of 0.264993 on 1 procs for 761 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191700635 -235.194628581 -235.194628581 Force two-norm initial, final = 1.1037 5.18063e-08 Force max component initial, final = 0.885531 4.9256e-08 Final line search alpha, max atom move = 1 4.9256e-08 Iterations, force evaluations = 761 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1903 | 0.1903 | 0.1903 | 0.0 | 71.81 Neigh | 0.026044 | 0.026044 | 0.026044 | 0.0 | 9.83 Comm | 0.012508 | 0.012508 | 0.012508 | 0.0 | 4.72 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.22 Other | | 0.03545 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 128 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883537 -235.19482 -235.19482 277.88061 206.97026 233.03023 393.64135 -235.19482 0 883600 -235.19682 -235.19682 -27.564883 -29.501513 -29.65146 -23.541675 -235.19682 0 883700 -235.19719 -235.19719 -4.0313118 -6.6945155 -0.10636917 -5.2930507 -235.19719 0 883800 -235.19722 -235.19722 0.0049442242 -0.019368523 -0.023775656 0.057976851 -235.19722 0 883900 -235.19722 -235.19722 0.41954107 0.7113963 0.1219138 0.42531312 -235.19722 0 884000 -235.19722 -235.19722 -0.096517037 -0.09788611 -0.10474333 -0.086921669 -235.19722 0 884100 -235.19722 -235.19722 -0.0050848006 -0.0029123188 -0.0028576575 -0.0094844257 -235.19722 0 884184 -235.19722 -235.19722 -9.8721126e-05 -8.5762151e-05 -9.6136526e-05 -0.0001142647 -235.19722 0 Loop time of 0.276128 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 = -235.194816061 -235.197215691 -235.197215691 Force two-norm initial, final = 1.08406 4.08205e-07 Force max component initial, final = 0.846055 2.45611e-07 Final line search alpha, max atom move = 1 2.45611e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17598 | 0.17598 | 0.17598 | 0.0 | 63.73 Neigh | 0.050463 | 0.050463 | 0.050463 | 0.0 | 18.28 Comm | 0.014183 | 0.014183 | 0.014183 | 0.0 | 5.14 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.04 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.22 Other | | 0.0348 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 231 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884184 -235.19841 -235.19841 263.91099 204.69977 221.46067 365.57253 -235.19841 0 884200 -235.19931 -235.19931 144.07958 154.65935 154.87335 122.70605 -235.19931 0 884300 -235.20012 -235.20012 -7.5078337 -16.890816 -17.219839 11.587153 -235.20012 0 884400 -235.20035 -235.20035 2.2378292 -1.9482302 6.2916855 2.3700324 -235.20035 0 884500 -235.20036 -235.20036 -0.13158572 0.11076206 -0.3286779 -0.17684133 -235.20036 0 884600 -235.20036 -235.20036 0.006568574 -0.0095596142 -0.020366791 0.049632128 -235.20036 0 884700 -235.20036 -235.20036 0.0036309839 -0.011563421 0.018806845 0.0036495275 -235.20036 0 884800 -235.20036 -235.20036 0.0012859402 0.00086678609 0.0018279978 0.0011630367 -235.20036 0 884900 -235.20036 -235.20036 -0.00010154946 2.0444883e-05 -0.00021832115 -0.00010677212 -235.20036 0 884934 -235.20036 -235.20036 8.9671455e-07 2.4529132e-07 2.4189736e-07 2.202955e-06 -235.20036 0 Loop time of 0.326911 on 1 procs for 750 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198413129 -235.200364583 -235.200364583 Force two-norm initial, final = 1.02331 6.4738e-09 Force max component initial, final = 0.786016 4.73716e-09 Final line search alpha, max atom move = 1 4.73716e-09 Iterations, force evaluations = 750 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19661 | 0.19661 | 0.19661 | 0.0 | 60.14 Neigh | 0.074479 | 0.074479 | 0.074479 | 0.0 | 22.78 Comm | 0.017402 | 0.017402 | 0.017402 | 0.0 | 5.32 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.05 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.20 Other | | 0.03763 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 330 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884934 -235.20216 -235.20216 232.78041 185.63103 195.76295 316.94726 -235.20216 0 885000 -235.20336 -235.20336 5.9882651 8.6412127 8.6754451 0.64813736 -235.20336 0 885100 -235.20354 -235.20354 -1.174651 1.014975 -4.3709142 -0.168014 -235.20354 0 885200 -235.20356 -235.20356 0.64566969 0.49830048 0.68809571 0.75061289 -235.20356 0 885300 -235.20356 -235.20356 0.062169507 0.076882983 0.11386698 -0.00424144 -235.20356 0 885400 -235.20356 -235.20356 0.24026631 0.21102634 0.25911097 0.25066161 -235.20356 0 885500 -235.20356 -235.20356 0.018553396 0.010753558 -0.026011773 0.070918403 -235.20356 0 885600 -235.20356 -235.20356 0.056215065 0.04433923 0.082980788 0.041325176 -235.20356 0 885700 -235.20356 -235.20356 -0.030070428 -0.026415064 -0.030952859 -0.03284336 -235.20356 0 885800 -235.20356 -235.20356 -0.00051583574 0.0034354456 -0.0014520327 -0.0035309201 -235.20356 0 885900 -235.20356 -235.20356 -7.7485134e-05 -3.7660505e-05 0.00031272288 -0.00050751777 -235.20356 0 885977 -235.20356 -235.20356 4.0332782e-05 3.2724579e-05 6.188855e-05 2.6385216e-05 -235.20356 0 Loop time of 0.419765 on 1 procs for 1043 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202158955 -235.203560778 -235.203560778 Force two-norm initial, final = 0.89885 2.05499e-07 Force max component initial, final = 0.681703 1.33139e-07 Final line search alpha, max atom move = 1 1.33139e-07 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2782 | 0.2782 | 0.2782 | 0.0 | 66.28 Neigh | 0.065316 | 0.065316 | 0.065316 | 0.0 | 15.56 Comm | 0.021086 | 0.021086 | 0.021086 | 0.0 | 5.02 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.04 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.21 Other | | 0.0541 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 294 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885977 -235.20555 -235.20555 186.6748 152.18886 157.68623 250.1493 -235.20555 0 886000 -235.20624 -235.20624 -5.2642906 -13.683873 -13.403998 11.295 -235.20624 0 886100 -235.20638 -235.20638 -0.089471841 -0.30536311 -0.16769279 0.20464038 -235.20638 0 886200 -235.20639 -235.20639 -0.73985464 -0.64367956 -0.70235155 -0.87353282 -235.20639 0 886300 -235.20639 -235.20639 0.082001872 0.07841436 0.057287749 0.11030351 -235.20639 0 886400 -235.20639 -235.20639 -0.0030904746 -0.0042232426 -0.0029759413 -0.0020722399 -235.20639 0 886500 -235.20639 -235.20639 -0.0027936219 -0.0038139641 0.00025322907 -0.0048201306 -235.20639 0 886567 -235.20639 -235.20639 0.00058501758 0.0021098373 0.00034788703 -0.00070267155 -235.20639 0 Loop time of 0.229031 on 1 procs for 590 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 = -235.205552326 -235.206391338 -235.206391338 Force two-norm initial, final = 0.718268 4.9196e-06 Force max component initial, final = 0.538194 4.54019e-06 Final line search alpha, max atom move = 1 4.54019e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15442 | 0.15442 | 0.15442 | 0.0 | 67.42 Neigh | 0.033781 | 0.033781 | 0.033781 | 0.0 | 14.75 Comm | 0.011267 | 0.011267 | 0.011267 | 0.0 | 4.92 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.20 Other | | 0.02901 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 160 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 : 886567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886567 -235.20802 -235.20802 123.83891 103.68523 104.09782 163.73367 -235.20802 0 886600 -235.20828 -235.20828 -5.3276697 -3.9394391 -3.94424 -8.09933 -235.20828 0 886700 -235.20837 -235.20837 0.20391248 -0.45986319 1.8773451 -0.80574445 -235.20837 0 886800 -235.20837 -235.20837 -0.24071589 -0.2614271 -0.15607517 -0.3046454 -235.20837 0 886900 -235.20837 -235.20837 0.099757699 -0.13654881 0.11215171 0.32367019 -235.20837 0 887000 -235.20837 -235.20837 0.0070540827 0.0055188013 0.01010537 0.0055380764 -235.20837 0 887100 -235.20837 -235.20837 0.00061678938 -0.0002976879 -0.0019406178 0.0040886739 -235.20837 0 887141 -235.20837 -235.20837 -0.0010472466 -0.0015963284 -0.0022778875 0.00073247593 -235.20837 0 Loop time of 0.219914 on 1 procs for 574 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 = -235.208019829 -235.208373047 -235.208373047 Force two-norm initial, final = 0.4752 8.54377e-06 Force max component initial, final = 0.352358 4.9026e-06 Final line search alpha, max atom move = 1 4.9026e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15058 | 0.15058 | 0.15058 | 0.0 | 68.47 Neigh | 0.029429 | 0.029429 | 0.029429 | 0.0 | 13.38 Comm | 0.010839 | 0.010839 | 0.010839 | 0.0 | 4.93 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.05 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.22 Other | | 0.02847 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 140 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 : 887141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887141 -235.20895 -235.20895 37.889945 32.485523 31.538409 49.645903 -235.20895 0 887200 -235.20898 -235.20898 1.746634 1.6864237 2.3762799 1.1771985 -235.20898 0 887300 -235.20898 -235.20898 0.28963126 0.12019941 0.55184445 0.19684992 -235.20898 0 887400 -235.20898 -235.20898 0.095225997 0.022293425 0.33656485 -0.073180286 -235.20898 0 887500 -235.20898 -235.20898 0.017752414 0.02836802 0.045550194 -0.020660971 -235.20898 0 887600 -235.20898 -235.20898 0.00099844449 0.0032306571 0.002437602 -0.0026729256 -235.20898 0 887700 -235.20898 -235.20898 0.01456622 0.012296067 0.015764951 0.01563764 -235.20898 0 887800 -235.20898 -235.20898 0.00055530544 0.0018442771 -0.0001235776 -5.4783196e-05 -235.20898 0 887900 -235.20898 -235.20898 0.00010652979 8.7055721e-05 0.00012589082 0.00010664282 -235.20898 0 888000 -235.20898 -235.20898 8.2441693e-07 -1.8688526e-06 -2.395602e-06 6.7377055e-06 -235.20898 0 888100 -235.20898 -235.20898 2.288286e-08 -4.4408123e-08 5.6956812e-07 -4.5651142e-07 -235.20898 0 888165 -235.20898 -235.20898 -3.5895472e-07 -3.6994837e-07 -4.4997976e-07 -2.5693602e-07 -235.20898 0 Loop time of 0.329134 on 1 procs for 1024 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 = -235.208945999 -235.208978365 -235.208978365 Force two-norm initial, final = 0.145168 1.37138e-09 Force max component initial, final = 0.106856 9.68556e-10 Final line search alpha, max atom move = 1 9.68556e-10 Iterations, force evaluations = 1024 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2564 | 0.2564 | 0.2564 | 0.0 | 77.90 Neigh | 0.008781 | 0.008781 | 0.008781 | 0.0 | 2.67 Comm | 0.014382 | 0.014382 | 0.014382 | 0.0 | 4.37 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.05 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.24 Other | | 0.04861 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 38 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888165 -235.2079 -235.2079 -63.144055 -53.975516 -53.174477 -82.282172 -235.2079 0 888200 -235.20798 -235.20798 -4.471294 -1.3896749 -8.1710938 -3.8531132 -235.20798 0 888300 -235.20798 -235.20798 -0.55358655 0.5270714 -1.4346582 -0.75317284 -235.20798 0 888400 -235.20798 -235.20798 0.040356429 0.01789984 0.092355408 0.010814038 -235.20798 0 888500 -235.20798 -235.20798 -0.013030162 -0.007339483 -0.018305091 -0.013445913 -235.20798 0 888600 -235.20798 -235.20798 -9.5576375e-06 0.0029151515 -0.0012864455 -0.0016573789 -235.20798 0 888695 -235.20798 -235.20798 -7.8760609e-07 -7.09871e-07 -7.8821479e-07 -8.6473247e-07 -235.20798 0 Loop time of 0.176679 on 1 procs for 530 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207897479 -235.207983548 -235.207983548 Force two-norm initial, final = 0.24163 3.85692e-09 Force max component initial, final = 0.17711 1.86121e-09 Final line search alpha, max atom move = 1 1.86121e-09 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13789 | 0.13789 | 0.13789 | 0.0 | 78.04 Neigh | 0.0045474 | 0.0045474 | 0.0045474 | 0.0 | 2.57 Comm | 0.007817 | 0.007817 | 0.007817 | 0.0 | 4.42 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.04 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.25 Other | | 0.02591 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888695 -235.20526 -235.20526 -148.98383 -125.28644 -127.34262 -194.32242 -235.20526 0 888700 -235.20562 -235.20562 9.4273344 -3.4210947 18.109788 13.59331 -235.20562 0 888800 -235.20572 -235.20572 -0.37979537 -0.073630411 0.11689766 -1.1826534 -235.20572 0 888900 -235.20573 -235.20573 -0.44563883 0.24565881 0.15681562 -1.7393909 -235.20573 0 889000 -235.20573 -235.20573 0.015696772 -0.0054344846 0.093129091 -0.040604291 -235.20573 0 889100 -235.20573 -235.20573 0.064942556 0.011915849 0.086570637 0.096341182 -235.20573 0 889200 -235.20573 -235.20573 -0.00034490451 0.0013076095 0.00024790038 -0.0025902234 -235.20573 0 889300 -235.20573 -235.20573 -0.0041484611 -0.0074411614 -0.0037729848 -0.0012312371 -235.20573 0 889400 -235.20573 -235.20573 0.0021589821 0.0019791275 0.0023969332 0.0021008856 -235.20573 0 889500 -235.20573 -235.20573 0.00014732025 -0.00034597434 -0.00025932052 0.0010472556 -235.20573 0 889600 -235.20573 -235.20573 -5.6241746e-05 -6.8095159e-06 -1.319287e-05 -0.00014872285 -235.20573 0 889700 -235.20573 -235.20573 2.3493082e-05 1.7826095e-05 1.7708225e-05 3.4944927e-05 -235.20573 0 889754 -235.20573 -235.20573 6.7397237e-08 8.6493635e-08 7.2315061e-08 4.3383014e-08 -235.20573 0 Loop time of 0.347581 on 1 procs for 1059 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.205256959 -235.205729811 -235.205729811 Force two-norm initial, final = 0.570089 8.2743e-09 Force max component initial, final = 0.41824 2.60896e-09 Final line search alpha, max atom move = 0.5 1.30448e-09 Iterations, force evaluations = 1059 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26152 | 0.26152 | 0.26152 | 0.0 | 75.24 Neigh | 0.019084 | 0.019084 | 0.019084 | 0.0 | 5.49 Comm | 0.016165 | 0.016165 | 0.016165 | 0.0 | 4.65 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.05 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.25 Other | | 0.04975 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889754 -235.2018 -235.2018 -211.08617 -173.82415 -182.34745 -277.08692 -235.2018 0 889800 -235.20272 -235.20272 3.8380569 4.5903686 3.9939032 2.9298987 -235.20272 0 889900 -235.20277 -235.20277 -0.030916178 -0.024512984 -0.56460543 0.49636988 -235.20277 0 890000 -235.20277 -235.20277 0.48040725 0.097308071 0.56608195 0.77783172 -235.20277 0 890100 -235.20277 -235.20277 -0.00014180186 -0.0070978036 0.0046259232 0.0020464748 -235.20277 0 890177 -235.20277 -235.20277 -5.6427267e-05 0.00025222117 9.9845524e-05 -0.00052134849 -235.20277 0 Loop time of 0.160056 on 1 procs for 423 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 = -235.201795566 -235.202772179 -235.202772179 Force two-norm initial, final = 0.808639 2.50604e-06 Force max component initial, final = 0.596263 1.12173e-06 Final line search alpha, max atom move = 1 1.12173e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10721 | 0.10721 | 0.10721 | 0.0 | 66.98 Neigh | 0.025034 | 0.025034 | 0.025034 | 0.0 | 15.64 Comm | 0.0078723 | 0.0078723 | 0.0078723 | 0.0 | 4.92 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.04 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.19 Other | | 0.01958 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 106 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 : 890177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890177 -235.19802 -235.19802 -256.11321 -206.84793 -222.45375 -339.03795 -235.19802 0 890200 -235.19929 -235.19929 -49.333769 -44.151808 -50.065477 -53.784024 -235.19929 0 890300 -235.19952 -235.19952 -2.0677249 1.1996643 1.778828 -9.1816671 -235.19952 0 890400 -235.19954 -235.19954 0.26095241 0.48629455 0.10269609 0.19386659 -235.19954 0 890500 -235.19955 -235.19955 0.17648505 0.15815674 0.15258933 0.21870908 -235.19955 0 890600 -235.19955 -235.19955 0.0044885631 0.013055968 0.0066811659 -0.0062714445 -235.19955 0 890700 -235.19955 -235.19955 0.0032847649 0.0051242148 0.0038776409 0.00085243918 -235.19955 0 890800 -235.19955 -235.19955 0.0016121195 0.0022873318 -0.0043452101 0.0068942369 -235.19955 0 890900 -235.19955 -235.19955 0.0027148103 0.0058559865 -0.0003841093 0.0026725539 -235.19955 0 891000 -235.19955 -235.19955 7.790075e-07 3.4861228e-06 3.6880281e-06 -4.8371284e-06 -235.19955 0 891011 -235.19955 -235.19955 7.7929688e-07 8.7764308e-07 6.8897505e-07 7.712725e-07 -235.19955 0 Loop time of 0.32749 on 1 procs for 834 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.198022081 -235.199545032 -235.199545032 Force two-norm initial, final = 0.982732 1.81263e-08 Force max component initial, final = 0.729385 3.96599e-09 Final line search alpha, max atom move = 0.5 1.983e-09 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22275 | 0.22275 | 0.22275 | 0.0 | 68.02 Neigh | 0.043897 | 0.043897 | 0.043897 | 0.0 | 13.40 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 5.01 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.04 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.21 Other | | 0.04362 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 200 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 : 891011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891011 -235.19449 -235.19449 -279.35904 -218.69321 -244.58165 -374.80227 -235.19449 0 891100 -235.19624 -235.19624 -6.8002291 -6.3182514 -6.3307947 -7.7516412 -235.19624 0 891200 -235.19629 -235.19629 -1.8193646 -4.5749732 -4.7257218 3.8426012 -235.19629 0 891300 -235.19637 -235.19637 -1.831903 -11.59186 -13.107114 19.203265 -235.19637 0 891400 -235.19647 -235.19647 -0.71702973 1.7275308 -3.5893772 -0.28924282 -235.19647 0 891500 -235.19648 -235.19648 -0.045755151 -0.34528329 0.40978426 -0.20176642 -235.19648 0 891600 -235.19649 -235.19649 -0.070271974 -0.067946781 -0.071993326 -0.070875816 -235.19649 0 891700 -235.19649 -235.19649 0.00063679809 0.00058243749 -0.0073679786 0.0086959354 -235.19649 0 891753 -235.19649 -235.19649 2.329121e-05 0.0005426739 -0.00058325053 0.00011045026 -235.19649 0 Loop time of 0.400865 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 = -235.194486874 -235.196486284 -235.196486284 Force two-norm initial, final = 1.07511 1.98857e-06 Force max component initial, final = 0.806072 1.25408e-06 Final line search alpha, max atom move = 1 1.25408e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19142 | 0.19142 | 0.19142 | 0.0 | 47.75 Neigh | 0.14727 | 0.14727 | 0.14727 | 0.0 | 36.74 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 5.93 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.16 Other | | 0.03765 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 672 Dangerous builds = 635 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891753 -235.19182 -235.19182 -278.97543 -207.0023 -246.86223 -383.06178 -235.19182 0 891800 -235.19294 -235.19294 29.410417 17.81691 16.875261 53.539081 -235.19294 0 891900 -235.19357 -235.19357 -18.379005 -22.615432 -23.286947 -9.2346355 -235.19357 0 892000 -235.19377 -235.19377 -4.4781401 0.011519417 0.51539731 -13.961337 -235.19377 0 892100 -235.19386 -235.19386 7.7986906 4.9853543 4.744005 13.666712 -235.19386 0 892200 -235.19412 -235.19412 -2.241004 -0.31198405 -4.861334 -1.5496939 -235.19412 0 892300 -235.19414 -235.19414 0.17314648 0.10046468 -0.39708658 0.81606136 -235.19414 0 892400 -235.19414 -235.19414 -0.084562927 -0.16724658 -0.29362898 0.20718678 -235.19414 0 892500 -235.19414 -235.19414 0.012867551 0.013452235 0.0085267242 0.016623695 -235.19414 0 892600 -235.19414 -235.19414 -0.0043586779 -0.0028807635 0.0036727946 -0.013868065 -235.19414 0 892693 -235.19414 -235.19414 -1.4256784e-05 -2.4274333e-05 -3.748415e-05 1.8988133e-05 -235.19414 0 Loop time of 0.520604 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 = -235.191824964 -235.194136197 -235.194136197 Force two-norm initial, final = 1.0801 1.77688e-07 Force max component initial, final = 0.823544 8.05676e-08 Final line search alpha, max atom move = 1 8.05676e-08 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25822 | 0.25822 | 0.25822 | 0.0 | 49.60 Neigh | 0.17914 | 0.17914 | 0.17914 | 0.0 | 34.41 Comm | 0.030624 | 0.030624 | 0.030624 | 0.0 | 5.88 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.15 Other | | 0.05164 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 802 Dangerous builds = 769 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892693 -235.19086 -235.19086 -261.14091 -176.08049 -231.33872 -376.00351 -235.19086 0 892700 -235.1913 -235.1913 -15.365047 16.838845 11.485579 -74.419566 -235.1913 0 892800 -235.19273 -235.19273 22.852125 14.139923 13.030772 41.38568 -235.19273 0 892900 -235.19315 -235.19315 -16.411605 -19.903661 -20.773722 -8.5574317 -235.19315 0 893000 -235.19333 -235.19333 -4.2899864 -0.06844819 0.62868149 -13.430192 -235.19333 0 893100 -235.19369 -235.19369 -1.3989227 -2.2682143 -0.8279769 -1.1005769 -235.19369 0 893200 -235.19374 -235.19374 1.5894157 3.0198143 -1.0223468 2.7707796 -235.19374 0 893300 -235.19376 -235.19376 0.20200622 -0.050944592 0.25251219 0.40445108 -235.19376 0 893400 -235.19376 -235.19376 0.18336497 0.17773824 0.14931346 0.22304321 -235.19376 0 893500 -235.19376 -235.19376 0.00093259496 0.0016103276 -8.0347474e-05 0.0012678048 -235.19376 0 893598 -235.19376 -235.19376 1.9768314e-06 4.3077537e-06 -2.0000635e-06 3.6228039e-06 -235.19376 0 Loop time of 0.473534 on 1 procs for 905 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190863825 -235.193762126 -235.193762126 Force two-norm initial, final = 1.02586 2.52047e-08 Force max component initial, final = 0.80807 9.2531e-09 Final line search alpha, max atom move = 1 9.2531e-09 Iterations, force evaluations = 905 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24785 | 0.24785 | 0.24785 | 0.0 | 52.34 Neigh | 0.14901 | 0.14901 | 0.14901 | 0.0 | 31.47 Comm | 0.027243 | 0.027243 | 0.027243 | 0.0 | 5.75 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.18 Other | | 0.04842 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 717 Dangerous builds = 612 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893598 -235.19878 -235.19878 -285.23946 -167.89541 -226.11707 -461.70589 -235.19878 0 893600 -235.19926 -235.19926 120.89049 179.5665 152.44118 30.663796 -235.19926 0 893700 -235.20354 -235.20354 -52.609954 -47.609379 -47.463174 -62.75731 -235.20354 0 893800 -235.20525 -235.20525 -14.095645 -29.27818 -33.01148 20.002723 -235.20525 0 893900 -235.20602 -235.20602 16.984392 21.749411 23.228563 5.975203 -235.20602 0 894000 -235.20724 -235.20724 6.0707436 8.8252992 9.5013449 -0.11441328 -235.20724 0 894100 -235.20728 -235.20728 -5.684856 -5.2675649 -5.2702117 -6.5167913 -235.20728 0 894200 -235.20756 -235.20756 -3.3885966 -4.7664104 -5.0672737 -0.33210561 -235.20756 0 894300 -235.20761 -235.20761 -0.74537398 -0.70381753 -0.65843151 -0.87387291 -235.20761 0 894400 -235.20762 -235.20762 0.11465192 0.10119734 -0.02048353 0.26324196 -235.20762 0 894500 -235.20762 -235.20762 0.1625045 1.0157441 -0.075502027 -0.45272854 -235.20762 0 894600 -235.21166 -235.21166 -13.915884 -40.584957 -38.826053 37.663358 -235.21166 0 894700 -235.21265 -235.21265 -10.414229 -10.953808 -10.949385 -9.3394925 -235.21265 0 894800 -235.2128 -235.2128 -0.62835572 -0.27157223 -1.1467994 -0.46669553 -235.2128 0 894900 -235.21284 -235.21284 -0.58555773 -1.3470207 -0.64252368 0.2328712 -235.21284 0 895000 -235.21284 -235.21284 0.047590567 0.067608246 0.012162489 0.063000967 -235.21284 0 895100 -235.21284 -235.21284 0.019288213 0.01683191 0.042613293 -0.0015805656 -235.21284 0 895200 -235.21284 -235.21284 0.00098835167 0.0042469798 -0.0018209372 0.00053901239 -235.21284 0 895300 -235.21284 -235.21284 0.00029114045 0.00082628594 0.00027556854 -0.00022843312 -235.21284 0 895326 -235.21284 -235.21284 0.00024696081 0.00035020122 0.00022389136 0.00016678984 -235.21284 0 Loop time of 0.886693 on 1 procs for 1728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198781658 -235.212839557 -235.212839557 Force two-norm initial, final = 1.17098 1.81599e-06 Force max component initial, final = 0.991861 9.0207e-07 Final line search alpha, max atom move = 1 9.0207e-07 Iterations, force evaluations = 1728 3456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45567 | 0.45567 | 0.45567 | 0.0 | 51.39 Neigh | 0.29032 | 0.29032 | 0.29032 | 0.0 | 32.74 Comm | 0.051062 | 0.051062 | 0.051062 | 0.0 | 5.76 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.03 Modify | 0.0014427 | 0.0014427 | 0.0014427 | 0.0 | 0.16 Other | | 0.08793 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8307 ave 8307 max 8307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8307 Ave neighs/atom = 71.6121 Neighbor list builds = 1398 Dangerous builds = 1186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895326 -235.23728 -235.23728 -253.70416 -141.85383 -196.52737 -422.73127 -235.23728 0 895400 -235.24056 -235.24056 45.449671 53.568696 60.104868 22.675447 -235.24056 0 895500 -235.24198 -235.24198 -29.203035 -27.230524 -26.580967 -33.797615 -235.24198 0 895600 -235.25168 -235.25168 1.4597441 8.5268801 13.646035 -17.793683 -235.25168 0 895700 -235.25264 -235.25264 0.223887 4.4909957 6.510277 -10.329612 -235.25264 0 895800 -235.25373 -235.25373 -2.4247298 -3.2714288 -3.315898 -0.68686253 -235.25373 0 895900 -235.25385 -235.25385 -0.67225947 -0.63299475 -0.46938469 -0.91439898 -235.25385 0 896000 -235.25387 -235.25387 0.090566806 0.087910861 0.08425113 0.099538426 -235.25387 0 896100 -235.25387 -235.25387 0.099571493 0.23887433 0.0073476436 0.05249251 -235.25387 0 896200 -235.25387 -235.25387 -0.10654021 0.13238559 -0.12586135 -0.32614486 -235.25387 0 896300 -235.25387 -235.25387 0.11255747 0.17453686 0.059002282 0.10413328 -235.25387 0 896400 -235.25387 -235.25387 0.17971318 -0.02776353 0.28926195 0.27764111 -235.25387 0 896500 -235.25387 -235.25387 -0.0099221016 -0.011217206 -0.0084164141 -0.010132685 -235.25387 0 896600 -235.25387 -235.25387 -0.00037337548 -0.0027765469 -0.0002453003 0.0019017207 -235.25387 0 896700 -235.25387 -235.25387 -5.4902832e-05 0.00093679467 -0.0004522978 -0.00064920537 -235.25387 0 896752 -235.25387 -235.25387 -6.9107224e-06 3.7560441e-05 -3.469372e-05 -2.3598889e-05 -235.25387 0 Loop time of 0.706868 on 1 procs for 1426 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.237280604 -235.2538715 -235.2538715 Force two-norm initial, final = 1.05517 3.66375e-07 Force max component initial, final = 0.907819 1.21057e-07 Final line search alpha, max atom move = 0.5 6.05285e-08 Iterations, force evaluations = 1426 2852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40061 | 0.40061 | 0.40061 | 0.0 | 56.67 Neigh | 0.18832 | 0.18832 | 0.18832 | 0.0 | 26.64 Comm | 0.03884 | 0.03884 | 0.03884 | 0.0 | 5.49 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.03 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.18 Other | | 0.07757 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8443 ave 8443 max 8443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8443 Ave neighs/atom = 72.7845 Neighbor list builds = 856 Dangerous builds = 729 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896752 -235.3087 -235.3087 -196.82495 -57.296085 -125.27808 -407.90067 -235.3087 0 896800 -235.31212 -235.31212 -16.006573 -4.2556129 4.1155959 -47.879702 -235.31212 0 896900 -235.31351 -235.31351 30.702288 26.781701 24.664828 40.660334 -235.31351 0 897000 -235.31379 -235.31379 -12.216374 -13.863414 -15.574977 -7.2107308 -235.31379 0 897100 -235.3139 -235.3139 -1.9791739 0.24669466 2.0456925 -8.2299089 -235.3139 0 897200 -235.31425 -235.31425 1.122971 -2.8331969 -2.1609597 8.3630697 -235.31425 0 897300 -235.31427 -235.31427 -3.0269724 -4.2219742 -1.2730942 -3.5858488 -235.31427 0 897400 -235.31427 -235.31427 -0.057379605 -0.054078957 -0.061030803 -0.057029054 -235.31427 0 897500 -235.31427 -235.31427 0.10610749 0.086547908 0.11536745 0.11640712 -235.31427 0 897600 -235.31427 -235.31427 -6.0876635e-05 -0.0005748238 0.00064598552 -0.00025379163 -235.31427 0 897644 -235.31427 -235.31427 -1.4635114e-06 2.6658754e-06 -4.784273e-06 -2.2721367e-06 -235.31427 0 Loop time of 0.440877 on 1 procs for 892 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30870052 -235.314271131 -235.314271131 Force two-norm initial, final = 0.937008 3.59782e-08 Force max component initial, final = 0.875102 1.02614e-08 Final line search alpha, max atom move = 1 1.02614e-08 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22618 | 0.22618 | 0.22618 | 0.0 | 51.30 Neigh | 0.14524 | 0.14524 | 0.14524 | 0.0 | 32.94 Comm | 0.025251 | 0.025251 | 0.025251 | 0.0 | 5.73 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.16 Other | | 0.04336 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 695 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897644 -235.36681 -235.36681 -133.18549 -39.194762 -65.487682 -294.87403 -235.36681 0 897700 -235.36873 -235.36873 -26.661081 -29.173807 -32.596093 -18.213344 -235.36873 0 897800 -235.3692 -235.3692 -2.3849962 0.51386675 3.4255687 -11.094424 -235.3692 0 897900 -235.36943 -235.36943 -1.8977099 -2.3848759 -3.2130736 -0.095180291 -235.36943 0 898000 -235.36949 -235.36949 1.8419545 -0.38730096 12.120938 -6.2077739 -235.36949 0 898100 -235.36951 -235.36951 0.070111486 0.024424497 0.14217103 0.043738934 -235.36951 0 898200 -235.36951 -235.36951 0.000830007 0.0083645731 0.0052269016 -0.011101454 -235.36951 0 898300 -235.36951 -235.36951 -0.033265329 -0.039491584 -0.037828499 -0.022475905 -235.36951 0 898337 -235.36951 -235.36951 0.0084536603 0.0059384108 0.0079997312 0.011422839 -235.36951 0 Loop time of 0.355242 on 1 procs for 693 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 = -235.366805284 -235.369513483 -235.369513483 Force two-norm initial, final = 0.663029 3.26147e-05 Force max component initial, final = 0.632383 2.45067e-05 Final line search alpha, max atom move = 1 2.45067e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18303 | 0.18303 | 0.18303 | 0.0 | 51.52 Neigh | 0.11492 | 0.11492 | 0.11492 | 0.0 | 32.35 Comm | 0.020593 | 0.020593 | 0.020593 | 0.0 | 5.80 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.16 Other | | 0.036 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 496 Dangerous builds = 425 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898337 -235.41018 -235.41018 -124.10195 -82.107751 -41.427493 -248.7706 -235.41018 0 898400 -235.41165 -235.41165 -4.886653 -14.621028 -23.201914 23.162983 -235.41165 0 898500 -235.41217 -235.41217 -2.9607952 -5.7683685 -8.5984038 5.4843866 -235.41217 0 898600 -235.41223 -235.41223 3.879343 2.0851416 7.5966507 1.9562365 -235.41223 0 898700 -235.41224 -235.41224 -0.095684403 -0.29531739 -0.19373781 0.20200199 -235.41224 0 898800 -235.41224 -235.41224 -0.050647957 0.0018079905 -0.093609539 -0.060142323 -235.41224 0 898900 -235.41224 -235.41224 -0.024439412 -0.033848329 0.053458554 -0.09292846 -235.41224 0 898971 -235.41224 -235.41224 0.0026917908 0.0096815644 -0.0018447709 0.00023857875 -235.41224 0 Loop time of 0.287695 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.410175913 -235.412238138 -235.412238138 Force two-norm initial, final = 0.576796 2.42838e-05 Force max component initial, final = 0.533389 2.07533e-05 Final line search alpha, max atom move = 1 2.07533e-05 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16229 | 0.16229 | 0.16229 | 0.0 | 56.41 Neigh | 0.077345 | 0.077345 | 0.077345 | 0.0 | 26.88 Comm | 0.015771 | 0.015771 | 0.015771 | 0.0 | 5.48 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.18 Other | | 0.03167 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 338 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898971 -235.4408 -235.4408 -87.8092 -69.186701 -2.0131472 -192.22775 -235.4408 0 899000 -235.44169 -235.44169 -29.027473 -25.657752 -24.153578 -37.271089 -235.44169 0 899100 -235.44231 -235.44231 -3.8164888 -9.8270508 -13.910674 12.288258 -235.44231 0 899200 -235.44242 -235.44242 10.886195 13.297438 15.137521 4.2236245 -235.44242 0 899300 -235.44254 -235.44254 12.874901 8.7239449 3.7556088 26.145148 -235.44254 0 899400 -235.44257 -235.44257 0.12915989 -0.14441392 0.21440917 0.31748443 -235.44257 0 899500 -235.44257 -235.44257 0.20586422 0.074533956 0.3577862 0.1852725 -235.44257 0 899600 -235.44257 -235.44257 -0.005180893 -0.021146429 0.0059985085 -0.00039475853 -235.44257 0 899700 -235.44257 -235.44257 0.079196215 0.074821121 0.10143159 0.061335931 -235.44257 0 899800 -235.44257 -235.44257 0.04022742 0.063359646 0.043531938 0.013790676 -235.44257 0 899863 -235.44257 -235.44257 -0.00028209385 -0.0017527687 -0.0010677047 0.0019741919 -235.44257 0 Loop time of 0.463341 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.440795947 -235.442570602 -235.442570602 Force two-norm initial, final = 0.44627 9.14095e-06 Force max component initial, final = 0.412066 4.23346e-06 Final line search alpha, max atom move = 1 4.23346e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25136 | 0.25136 | 0.25136 | 0.0 | 54.25 Neigh | 0.13513 | 0.13513 | 0.13513 | 0.0 | 29.16 Comm | 0.025867 | 0.025867 | 0.025867 | 0.0 | 5.58 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.18 Other | | 0.04997 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 595 Dangerous builds = 556 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899863 -235.46058 -235.46058 -65.771433 -54.814211 14.956008 -157.4561 -235.46058 0 899900 -235.46236 -235.46236 -3.3803608 -1.8652623 -3.9136363 -4.3621838 -235.46236 0 900000 -235.46242 -235.46242 1.7328757 2.5209875 1.5314179 1.1462217 -235.46242 0 900100 -235.46243 -235.46243 -0.017016204 -0.013994654 -0.031986845 -0.0050671115 -235.46243 0 900200 -235.46243 -235.46243 -0.1910719 -0.16466166 -0.15714892 -0.25140513 -235.46243 0 900300 -235.46243 -235.46243 0.024333293 0.056877636 0.02561249 -0.009490247 -235.46243 0 900400 -235.46243 -235.46243 0.0039208024 0.013344989 -0.0074445191 0.005861937 -235.46243 0 900417 -235.46243 -235.46243 -0.014149485 -0.013218236 -0.013535358 -0.015694862 -235.46243 0 Loop time of 0.211884 on 1 procs for 554 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.460582336 -235.462429812 -235.462429812 Force two-norm initial, final = 0.367538 5.87185e-05 Force max component initial, final = 0.337479 3.36542e-05 Final line search alpha, max atom move = 1 3.36542e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1566 | 0.1566 | 0.1566 | 0.0 | 73.91 Neigh | 0.018916 | 0.018916 | 0.018916 | 0.0 | 8.93 Comm | 0.0092726 | 0.0092726 | 0.0092726 | 0.0 | 4.38 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.05 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.21 Other | | 0.02655 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900417 -235.47253 -235.47253 -45.399022 -39.566378 22.169733 -118.80042 -235.47253 0 900500 -235.47412 -235.47412 13.11995 11.751472 11.207671 16.400707 -235.47412 0 900600 -235.47414 -235.47414 0.26684342 0.57606244 0.70102389 -0.47655608 -235.47414 0 900700 -235.47414 -235.47414 0.014603062 0.030212367 -0.062968923 0.076565741 -235.47414 0 900800 -235.47414 -235.47414 -0.00015376225 -0.004000686 0.0074037812 -0.0038643819 -235.47414 0 900900 -235.47414 -235.47414 -7.1272622e-05 -0.0068419616 -0.0014089079 0.0080370517 -235.47414 0 901000 -235.47414 -235.47414 0.00089475667 0.00058649107 0.0014857639 0.00061201506 -235.47414 0 901021 -235.47414 -235.47414 -0.00016509014 0.0015549302 -0.0012233132 -0.0008268875 -235.47414 0 Loop time of 0.214078 on 1 procs for 604 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 = -235.472528038 -235.474136191 -235.474136191 Force two-norm initial, final = 0.280615 6.39681e-06 Force max component initial, final = 0.254599 3.33184e-06 Final line search alpha, max atom move = 1 3.33184e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15662 | 0.15662 | 0.15662 | 0.0 | 73.16 Neigh | 0.017607 | 0.017607 | 0.017607 | 0.0 | 8.22 Comm | 0.0099242 | 0.0099242 | 0.0099242 | 0.0 | 4.64 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.04 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.22 Other | | 0.02936 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 95 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 : 901021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901021 -235.47754 -235.47754 -13.61312 -24.580411 27.854932 -44.113882 -235.47754 0 901100 -235.47784 -235.47784 -0.12612912 -1.1467488 -0.8807832 1.6491446 -235.47784 0 901200 -235.47784 -235.47784 -0.046315249 -0.040042253 -0.031860715 -0.067042781 -235.47784 0 901300 -235.47784 -235.47784 -0.014889135 -0.00031758304 -0.0087409425 -0.035608881 -235.47784 0 901400 -235.47784 -235.47784 -0.01002033 0.033319293 0.04897855 -0.11235883 -235.47784 0 901454 -235.47784 -235.47784 0.023662012 0.027974185 0.030766122 0.012245729 -235.47784 0 Loop time of 0.145198 on 1 procs for 433 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477538575 -235.477841399 -235.477841399 Force two-norm initial, final = 0.126805 9.46834e-05 Force max component initial, final = 0.0945303 6.59049e-05 Final line search alpha, max atom move = 1 6.59049e-05 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10747 | 0.10747 | 0.10747 | 0.0 | 74.02 Neigh | 0.010919 | 0.010919 | 0.010919 | 0.0 | 7.52 Comm | 0.0068078 | 0.0068078 | 0.0068078 | 0.0 | 4.69 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.04 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.26 Other | | 0.01957 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901454 -235.47489 -235.47489 20.456454 -11.739657 26.372798 46.736223 -235.47489 0 901500 -235.47505 -235.47505 -39.261165 -19.342614 -22.565298 -75.875582 -235.47505 0 901600 -235.47512 -235.47512 -0.13420243 -0.19917689 -0.16192177 -0.041508638 -235.47512 0 901700 -235.47512 -235.47512 -0.035392981 -0.068644873 -0.046491998 0.0089579285 -235.47512 0 901800 -235.47512 -235.47512 -0.078443011 -0.23418208 0.034711417 -0.035858366 -235.47512 0 901900 -235.47512 -235.47512 -0.00076535942 -0.0012537297 -0.0035741684 0.0025318199 -235.47512 0 902000 -235.47512 -235.47512 -0.0049372152 -0.01004115 -0.0013299715 -0.0034405238 -235.47512 0 902100 -235.47512 -235.47512 -0.00039407672 -0.00022773214 -0.0016403777 0.00068587971 -235.47512 0 902200 -235.47512 -235.47512 -0.00015224037 -0.00014229451 -0.00013691712 -0.00017750947 -235.47512 0 902300 -235.47512 -235.47512 3.3993075e-05 3.4989242e-05 2.7309071e-05 3.9680913e-05 -235.47512 0 902400 -235.47512 -235.47512 -6.0913542e-07 -6.1097465e-07 -7.4468106e-07 -4.7175054e-07 -235.47512 0 902485 -235.47512 -235.47512 2.2468432e-08 3.4775726e-08 5.1223144e-08 -1.8593575e-08 -235.47512 0 Loop time of 0.379185 on 1 procs for 1031 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474891942 -235.47512153 -235.47512153 Force two-norm initial, final = 0.120428 1.84505e-10 Force max component initial, final = 0.100146 1.09759e-10 Final line search alpha, max atom move = 1 1.09759e-10 Iterations, force evaluations = 1031 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27821 | 0.27821 | 0.27821 | 0.0 | 73.37 Neigh | 0.029263 | 0.029263 | 0.029263 | 0.0 | 7.72 Comm | 0.017444 | 0.017444 | 0.017444 | 0.0 | 4.60 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.05 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.25 Other | | 0.05315 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 128 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 : 902485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902485 -235.46889 -235.46889 6.7085107 -33.89868 5.1863629 48.837849 -235.46889 0 902500 -235.4691 -235.4691 -2.8945788 38.73846 36.702671 -84.124868 -235.4691 0 902600 -235.46925 -235.46925 0.15723014 -0.015929988 0.28721779 0.20040263 -235.46925 0 902700 -235.46925 -235.46925 0.16012384 0.25962815 0.025233235 0.19551012 -235.46925 0 902800 -235.46925 -235.46925 0.054985815 -0.10271316 -0.015298475 0.28296909 -235.46925 0 902900 -235.46925 -235.46925 -0.16211842 -0.23488682 -0.099399414 -0.15206901 -235.46925 0 903000 -235.46925 -235.46925 -0.019118269 -0.035421664 -0.011633427 -0.010299715 -235.46925 0 903084 -235.46925 -235.46925 -0.0014283495 -0.0017333842 -0.0018195372 -0.00073212711 -235.46925 0 Loop time of 0.21447 on 1 procs for 599 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 = -235.468889042 -235.469252199 -235.469252199 Force two-norm initial, final = 0.133128 5.62228e-06 Force max component initial, final = 0.104655 3.89907e-06 Final line search alpha, max atom move = 1 3.89907e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16181 | 0.16181 | 0.16181 | 0.0 | 75.45 Neigh | 0.012634 | 0.012634 | 0.012634 | 0.0 | 5.89 Comm | 0.0096145 | 0.0096145 | 0.0096145 | 0.0 | 4.48 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.04 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.25 Other | | 0.02978 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 58 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903084 -235.45832 -235.45832 -36.830456 -86.869504 -14.670483 -8.9513818 -235.45832 0 903100 -235.45837 -235.45837 7.7799015 11.209605 10.510144 1.6199553 -235.45837 0 903200 -235.45841 -235.45841 0.065928079 -0.10898861 0.2376238 0.069149047 -235.45841 0 903300 -235.45841 -235.45841 -0.038427513 0.031363064 -0.11513395 -0.031511649 -235.45841 0 903400 -235.45841 -235.45841 -0.088696165 -0.108746 -0.0208188 -0.13652369 -235.45841 0 903500 -235.45841 -235.45841 0.0096540629 0.020409979 0.0039826772 0.004569533 -235.45841 0 903600 -235.45841 -235.45841 0.004339502 -0.0025921392 0.0068951427 0.0087155025 -235.45841 0 903700 -235.45841 -235.45841 0.0030896123 0.0095513157 0.0029647172 -0.0032471959 -235.45841 0 903800 -235.45841 -235.45841 -0.024409962 -0.038846642 -0.0087273534 -0.025655892 -235.45841 0 903820 -235.45841 -235.45841 -0.00057633253 -0.0033520184 -0.0012965092 0.00291953 -235.45841 0 Loop time of 0.275843 on 1 procs for 736 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.458323761 -235.458414398 -235.458414398 Force two-norm initial, final = 0.190498 1.04602e-05 Force max component initial, final = 0.186153 7.18527e-06 Final line search alpha, max atom move = 1 7.18527e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19463 | 0.19463 | 0.19463 | 0.0 | 70.56 Neigh | 0.029797 | 0.029797 | 0.029797 | 0.0 | 10.80 Comm | 0.013319 | 0.013319 | 0.013319 | 0.0 | 4.83 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.05 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.23 Other | | 0.03732 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 140 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 : 903820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903820 -235.43949 -235.43949 -73.844526 -137.69228 -30.326954 -53.514347 -235.43949 0 903900 -235.43961 -235.43961 -2.8084919 -2.7459074 -2.0065618 -3.6730065 -235.43961 0 904000 -235.43961 -235.43961 0.034099784 0.018407193 0.012858513 0.071033646 -235.43961 0 904100 -235.43961 -235.43961 -0.10620905 -0.16662694 -0.022771579 -0.12922862 -235.43961 0 904200 -235.43961 -235.43961 -0.048985036 -0.082994982 -0.018270866 -0.045689262 -235.43961 0 904300 -235.43961 -235.43961 0.00044756355 0.00089563665 -0.00018178456 0.00062883856 -235.43961 0 904400 -235.43961 -235.43961 -0.0014360365 -0.00092593567 -0.0018598054 -0.0015223683 -235.43961 0 904500 -235.43961 -235.43961 2.5075285e-06 3.0861167e-06 -2.686142e-06 7.1226108e-06 -235.43961 0 904600 -235.43961 -235.43961 -4.9385187e-06 -2.8784786e-06 -3.6053285e-06 -8.331749e-06 -235.43961 0 904700 -235.43961 -235.43961 6.6129782e-06 7.0389533e-06 6.8931558e-06 5.9068254e-06 -235.43961 0 904800 -235.43961 -235.43961 -3.7950203e-07 -7.2009817e-07 -5.3837167e-07 1.1996375e-07 -235.43961 0 904812 -235.43961 -235.43961 -1.3548146e-07 -5.5083237e-07 -3.17744e-07 4.6213197e-07 -235.43961 0 Loop time of 0.318715 on 1 procs for 992 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.439487801 -235.43961075 -235.43961075 Force two-norm initial, final = 0.323272 1.69293e-09 Force max component initial, final = 0.295032 1.18075e-09 Final line search alpha, max atom move = 1 1.18075e-09 Iterations, force evaluations = 992 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25123 | 0.25123 | 0.25123 | 0.0 | 78.82 Neigh | 0.0046208 | 0.0046208 | 0.0046208 | 0.0 | 1.45 Comm | 0.014138 | 0.014138 | 0.014138 | 0.0 | 4.44 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.06 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.26 Other | | 0.04774 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 904812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904812 -235.41183 -235.41183 -87.346148 -159.14182 -42.136207 -60.760415 -235.41183 0 904900 -235.41198 -235.41198 -0.29625337 -0.43920814 -0.094319851 -0.35523213 -235.41198 0 905000 -235.41199 -235.41199 -0.025230801 -0.031356145 -0.11701804 0.072681775 -235.41199 0 905100 -235.41199 -235.41199 -0.086591642 -0.10679776 -0.030888343 -0.12208882 -235.41199 0 905200 -235.41199 -235.41199 0.0076583482 0.0099951903 0.0024586347 0.01052122 -235.41199 0 905300 -235.41199 -235.41199 0.0019440122 0.0016396182 0.0017639293 0.0024284892 -235.41199 0 905400 -235.41199 -235.41199 7.7187511e-05 6.2061339e-05 9.7358426e-05 7.2142767e-05 -235.41199 0 905442 -235.41199 -235.41199 2.5400616e-06 -1.2946772e-06 6.6279371e-06 2.2869249e-06 -235.41199 0 Loop time of 0.207712 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.411827122 -235.411986546 -235.411986546 Force two-norm initial, final = 0.376126 1.55917e-08 Force max component initial, final = 0.340934 1.41918e-08 Final line search alpha, max atom move = 1 1.41918e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15823 | 0.15823 | 0.15823 | 0.0 | 76.18 Neigh | 0.0078011 | 0.0078011 | 0.0078011 | 0.0 | 3.76 Comm | 0.0095479 | 0.0095479 | 0.0095479 | 0.0 | 4.60 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.05 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.26 Other | | 0.03151 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 905442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905442 -235.37822 -235.37822 -64.059499 -125.69755 -45.404919 -21.07603 -235.37822 0 905500 -235.37841 -235.37841 0.41438263 0.44722717 0.56782713 0.22809359 -235.37841 0 905600 -235.37841 -235.37841 -0.031707827 -0.024331692 -0.055162409 -0.015629378 -235.37841 0 905700 -235.37841 -235.37841 -0.0019290245 -0.0018962772 -0.0018427238 -0.0020480725 -235.37841 0 905800 -235.37841 -235.37841 -7.0836553e-05 -7.0938343e-05 -7.1110056e-05 -7.0461261e-05 -235.37841 0 905900 -235.37841 -235.37841 -5.2096239e-06 -7.4532025e-06 -5.8314538e-06 -2.3442154e-06 -235.37841 0 905990 -235.37841 -235.37841 -1.2801997e-07 -1.9536883e-07 -1.5737566e-07 -3.1315402e-08 -235.37841 0 Loop time of 0.198628 on 1 procs for 548 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 = -235.378219916 -235.378407936 -235.378407936 Force two-norm initial, final = 0.291168 5.98541e-10 Force max component initial, final = 0.269233 4.1859e-10 Final line search alpha, max atom move = 1 4.1859e-10 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15502 | 0.15502 | 0.15502 | 0.0 | 78.04 Neigh | 0.0045092 | 0.0045092 | 0.0045092 | 0.0 | 2.27 Comm | 0.0088012 | 0.0088012 | 0.0088012 | 0.0 | 4.43 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.25 Other | | 0.02973 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905990 -235.34642 -235.34642 -6.8589573 -33.022122 -43.701754 56.147004 -235.34642 0 906000 -235.34708 -235.34708 14.984836 18.051833 13.169377 13.733297 -235.34708 0 906100 -235.34721 -235.34721 0.20639059 0.3503248 -0.44067492 0.70952189 -235.34721 0 906200 -235.34721 -235.34721 0.063033367 -0.072289628 0.18192418 0.079465549 -235.34721 0 906300 -235.34721 -235.34721 0.018619985 0.022645165 0.010917227 0.022297564 -235.34721 0 906302 -235.34721 -235.34721 0.00041082867 -0.010281665 0.0049066733 0.0066074777 -235.34721 0 Loop time of 0.106362 on 1 procs for 312 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.346423465 -235.347208548 -235.347208548 Force two-norm initial, final = 0.178827 3.13218e-05 Force max component initial, final = 0.120244 2.20164e-05 Final line search alpha, max atom move = 1 2.20164e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077052 | 0.077052 | 0.077052 | 0.0 | 72.44 Neigh | 0.009903 | 0.009903 | 0.009903 | 0.0 | 9.31 Comm | 0.0049422 | 0.0049422 | 0.0049422 | 0.0 | 4.65 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.05 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.22 Other | | 0.01417 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 906302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906302 -235.32917 -235.32917 67.107276 87.947301 -17.030647 130.40517 -235.32917 0 906400 -235.33122 -235.33122 -2.4562625 3.67086 0.51782453 -11.557472 -235.33122 0 906500 -235.33131 -235.33131 10.914673 8.065976 9.5102925 15.16775 -235.33131 0 906600 -235.33136 -235.33136 -6.0032032 -8.2865929 -7.1770746 -2.5459421 -235.33136 0 906700 -235.33151 -235.33151 -3.4020461 -3.0387084 -5.0008917 -2.1665383 -235.33151 0 906800 -235.33154 -235.33154 -0.65862719 -0.73161741 -0.74224231 -0.50202185 -235.33154 0 906900 -235.33154 -235.33154 0.0070928707 0.0011833987 0.062481328 -0.042386114 -235.33154 0 907000 -235.33154 -235.33154 0.024595792 0.10226452 0.0098917764 -0.038368922 -235.33154 0 907100 -235.33154 -235.33154 -6.8538998e-05 2.2262068e-05 0.00063646945 -0.00086434851 -235.33154 0 907200 -235.33154 -235.33154 -3.1885958e-05 -2.6648228e-05 -4.8503661e-05 -2.0505984e-05 -235.33154 0 907300 -235.33154 -235.33154 1.3700958e-07 7.9891311e-08 1.4997789e-07 1.8115954e-07 -235.33154 0 907361 -235.33154 -235.33154 2.4029695e-08 3.2117587e-08 2.0169345e-08 1.9802153e-08 -235.33154 0 Loop time of 0.607852 on 1 procs for 1059 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.32917196 -235.331541166 -235.331541166 Force two-norm initial, final = 0.349339 9.23647e-11 Force max component initial, final = 0.279278 6.8745e-11 Final line search alpha, max atom move = 1 6.8745e-11 Iterations, force evaluations = 1059 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39089 | 0.39089 | 0.39089 | 0.0 | 64.31 Neigh | 0.13625 | 0.13625 | 0.13625 | 0.0 | 22.42 Comm | 0.027248 | 0.027248 | 0.027248 | 0.0 | 4.48 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.15 Other | | 0.05238 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 658 Dangerous builds = 573 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907361 -235.33378 -235.33378 -27.284662 -37.709729 -0.96879086 -43.175465 -235.33378 0 907400 -235.33399 -235.33399 -5.4117135 -13.556599 -9.7463804 7.0678386 -235.33399 0 907500 -235.33401 -235.33401 -1.7747516 -1.2711508 -2.9680895 -1.0850144 -235.33401 0 907600 -235.33401 -235.33401 0.0055072159 0.18137005 -0.099122443 -0.065725964 -235.33401 0 907700 -235.33401 -235.33401 -0.02451853 -0.081033963 0.014781648 -0.0073032751 -235.33401 0 907800 -235.33401 -235.33401 0.06350746 0.031982036 0.022373318 0.13616703 -235.33401 0 907900 -235.33401 -235.33401 0.013580429 0.0063753507 0.027195889 0.0071700474 -235.33401 0 908000 -235.33401 -235.33401 0.010357235 0.018982996 0.011137628 0.0009510824 -235.33401 0 908100 -235.33401 -235.33401 -4.6355269e-05 -8.4123489e-05 -0.00037608778 0.00032114546 -235.33401 0 908200 -235.33401 -235.33401 -4.0261261e-07 3.6305255e-07 -2.3029802e-06 7.320898e-07 -235.33401 0 908300 -235.33401 -235.33401 -9.7603489e-08 -1.683207e-07 -2.7036248e-08 -9.7453518e-08 -235.33401 0 908337 -235.33401 -235.33401 7.9718098e-10 6.0775931e-09 7.1315528e-11 -3.7573657e-09 -235.33401 0 Loop time of 0.417209 on 1 procs for 976 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.333778948 -235.334014504 -235.334014504 Force two-norm initial, final = 0.125303 2.12702e-11 Force max component initial, final = 0.0924934 1.3022e-11 Final line search alpha, max atom move = 0.5 6.51099e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29842 | 0.29842 | 0.29842 | 0.0 | 71.53 Neigh | 0.044218 | 0.044218 | 0.044218 | 0.0 | 10.60 Comm | 0.015494 | 0.015494 | 0.015494 | 0.0 | 3.71 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.04 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.19 Other | | 0.05809 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 90 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 : 908337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908337 -235.35325 -235.35325 -62.567699 -81.392196 27.009644 -133.32054 -235.35325 0 908400 -235.35554 -235.35554 -21.032585 -10.224151 -25.881551 -26.992053 -235.35554 0 908500 -235.3556 -235.3556 -0.45475856 -0.56774154 -1.8168484 1.0203143 -235.3556 0 908600 -235.3556 -235.3556 -0.1534248 -0.084700955 -0.27123712 -0.10433634 -235.3556 0 908700 -235.3556 -235.3556 -0.088895809 -0.053932908 -0.054262055 -0.15849246 -235.3556 0 908800 -235.3556 -235.3556 -0.063909282 -0.20302847 -0.0019714576 0.013272085 -235.3556 0 908900 -235.3556 -235.3556 -0.040023666 -0.10550385 -0.036189645 0.021622498 -235.3556 0 909000 -235.3556 -235.3556 -0.0289946 -0.091654856 0.029398639 -0.024727582 -235.3556 0 909100 -235.3556 -235.3556 0.0011695179 0.0012141471 0.0011646692 0.0011297375 -235.3556 0 909200 -235.3556 -235.3556 3.0184111e-06 -3.9431081e-06 4.5395088e-06 8.4588326e-06 -235.3556 0 909225 -235.3556 -235.3556 -2.749149e-06 -4.555483e-06 -2.7604161e-06 -9.3154793e-07 -235.3556 0 Loop time of 0.337137 on 1 procs for 888 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353246888 -235.355604867 -235.355604867 Force two-norm initial, final = 0.351495 1.34053e-08 Force max component initial, final = 0.285576 9.7628e-09 Final line search alpha, max atom move = 1 9.7628e-09 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25094 | 0.25094 | 0.25094 | 0.0 | 74.43 Neigh | 0.022119 | 0.022119 | 0.022119 | 0.0 | 6.56 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 4.53 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.25 Other | | 0.04782 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 103 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909225 -235.38827 -235.38827 18.862839 52.912754 43.187255 -39.511491 -235.38827 0 909300 -235.38876 -235.38876 14.303385 10.539529 12.76857 19.602058 -235.38876 0 909400 -235.38881 -235.38881 0.00040171098 0.91384211 -0.89174013 -0.020896838 -235.38881 0 909500 -235.38881 -235.38881 0.029996647 0.0079876733 0.075477921 0.0065243482 -235.38881 0 909600 -235.38881 -235.38881 0.003206055 0.00023446504 0.0041096689 0.0052740312 -235.38881 0 909631 -235.38881 -235.38881 -0.014902604 -0.010518552 -0.014906721 -0.019282539 -235.38881 0 Loop time of 0.175553 on 1 procs for 406 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.388267494 -235.388806166 -235.388806166 Force two-norm initial, final = 0.177539 5.72497e-05 Force max component initial, final = 0.113315 4.13076e-05 Final line search alpha, max atom move = 1 4.13076e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1007 | 0.1007 | 0.1007 | 0.0 | 57.36 Neigh | 0.045461 | 0.045461 | 0.045461 | 0.0 | 25.90 Comm | 0.0097339 | 0.0097339 | 0.0097339 | 0.0 | 5.54 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.05 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.17 Other | | 0.01928 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 206 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909631 -235.42103 -235.42103 76.98644 143.05031 47.698358 40.21065 -235.42103 0 909700 -235.42119 -235.42119 -1.0618026 -1.3520973 -0.98890347 -0.84440699 -235.42119 0 909800 -235.42119 -235.42119 -0.040538669 -0.052352352 -0.040538072 -0.028725582 -235.42119 0 909900 -235.42119 -235.42119 0.0089340722 0.019345492 0.0061340787 0.0013226455 -235.42119 0 910000 -235.42119 -235.42119 -0.0012814579 -0.0033290573 0.0028533652 -0.0033686818 -235.42119 0 910100 -235.42119 -235.42119 2.2794033e-06 2.6808357e-05 -1.9966403e-05 -3.7440498e-09 -235.42119 0 910200 -235.42119 -235.42119 6.6186265e-08 1.0103157e-06 -1.4907993e-06 6.7904235e-07 -235.42119 0 910296 -235.42119 -235.42119 3.5062766e-09 4.1589031e-09 2.9188448e-09 3.4410818e-09 -235.42119 0 Loop time of 0.219307 on 1 procs for 665 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.421034334 -235.421189794 -235.421189794 Force two-norm initial, final = 0.334824 1.42741e-11 Force max component initial, final = 0.306365 8.90362e-12 Final line search alpha, max atom move = 1 8.90362e-12 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16768 | 0.16768 | 0.16768 | 0.0 | 76.46 Neigh | 0.0092349 | 0.0092349 | 0.0092349 | 0.0 | 4.21 Comm | 0.0099843 | 0.0099843 | 0.0099843 | 0.0 | 4.55 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.04 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.25 Other | | 0.03176 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910296 -235.44611 -235.44611 84.94489 156.08144 37.481177 61.272056 -235.44611 0 910300 -235.44619 -235.44619 1.5993537 1.2461734 1.6208656 1.931022 -235.44619 0 910400 -235.44626 -235.44626 0.062162571 -0.017810608 0.24409585 -0.03979753 -235.44626 0 910500 -235.44626 -235.44626 0.34613504 0.34297675 0.30485695 0.39057142 -235.44626 0 910600 -235.44626 -235.44626 0.0010330108 0.03315791 -0.022381878 -0.0076769992 -235.44626 0 910700 -235.44626 -235.44626 3.1497372e-05 0.00017787741 4.8277333e-05 -0.00013166263 -235.44626 0 910722 -235.44626 -235.44626 7.6267344e-05 6.5043799e-05 6.1802814e-05 0.00010195542 -235.44626 0 Loop time of 0.164905 on 1 procs for 426 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.446105614 -235.446261816 -235.446261816 Force two-norm initial, final = 0.368194 5.47484e-07 Force max component initial, final = 0.334332 2.18459e-07 Final line search alpha, max atom move = 1 2.18459e-07 Iterations, force evaluations = 426 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12212 | 0.12212 | 0.12212 | 0.0 | 74.06 Neigh | 0.010977 | 0.010977 | 0.010977 | 0.0 | 6.66 Comm | 0.0076146 | 0.0076146 | 0.0076146 | 0.0 | 4.62 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.05 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.24 Other | | 0.02372 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 910722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910722 -235.46234 -235.46234 63.61471 123.19322 25.219237 42.431672 -235.46234 0 910800 -235.46243 -235.46243 -1.2454373 -2.9476442 -1.1196992 0.33103145 -235.46243 0 910900 -235.46244 -235.46244 0.031254132 0.092244 0.034377601 -0.032859205 -235.46244 0 911000 -235.46244 -235.46244 0.025587248 0.074076036 -0.0062319063 0.0089176152 -235.46244 0 911100 -235.46244 -235.46244 -0.041154354 -0.047335685 -0.031100987 -0.04502639 -235.46244 0 911170 -235.46244 -235.46244 0.00070445374 0.00060870943 0.00035132584 0.0011533259 -235.46244 0 Loop time of 0.162894 on 1 procs for 448 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462337154 -235.462435582 -235.462435582 Force two-norm initial, final = 0.284477 3.6934e-06 Force max component initial, final = 0.263935 2.47157e-06 Final line search alpha, max atom move = 1 2.47157e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12112 | 0.12112 | 0.12112 | 0.0 | 74.35 Neigh | 0.010573 | 0.010573 | 0.010573 | 0.0 | 6.49 Comm | 0.0075786 | 0.0075786 | 0.0075786 | 0.0 | 4.65 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.04 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.24 Other | | 0.02317 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 911170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911170 -235.47129 -235.47129 26.543669 70.528408 10.672976 -1.5703768 -235.47129 0 911200 -235.4714 -235.4714 -0.0062574484 -0.088235743 0.19684577 -0.12738238 -235.4714 0 911300 -235.4714 -235.4714 0.073573397 0.11641672 0.053854848 0.05044862 -235.4714 0 911400 -235.4714 -235.4714 0.0042194901 0.012746293 -0.002243625 0.0021558022 -235.4714 0 911500 -235.4714 -235.4714 -0.00012702894 0.00071075862 -0.0013337813 0.00024193583 -235.4714 0 911600 -235.4714 -235.4714 0.00010891312 0.00050608066 -7.2567425e-05 -0.00010677387 -235.4714 0 911660 -235.4714 -235.4714 2.0242994e-05 -2.3184067e-05 -4.9895765e-05 0.00013380881 -235.4714 0 Loop time of 0.159355 on 1 procs for 490 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471288413 -235.471404117 -235.471404117 Force two-norm initial, final = 0.154051 3.12762e-07 Force max component initial, final = 0.151127 2.8679e-07 Final line search alpha, max atom move = 1 2.8679e-07 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12586 | 0.12586 | 0.12586 | 0.0 | 78.98 Neigh | 0.0023768 | 0.0023768 | 0.0023768 | 0.0 | 1.49 Comm | 0.0069439 | 0.0069439 | 0.0069439 | 0.0 | 4.36 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.05 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.27 Other | | 0.02365 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 911660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911660 -235.47598 -235.47598 -9.3591682 23.226327 -7.193082 -44.11075 -235.47598 0 911700 -235.47633 -235.47633 13.525715 16.594859 16.578569 7.4037166 -235.47633 0 911800 -235.47634 -235.47634 0.073559348 -0.82696828 1.5268715 -0.47922514 -235.47634 0 911900 -235.47634 -235.47634 -0.0028536904 -0.015298888 -0.0053524913 0.012090308 -235.47634 0 912000 -235.47634 -235.47634 -0.00025610502 -0.0048421936 -0.00078266723 0.0048565457 -235.47634 0 912100 -235.47634 -235.47634 -0.0023961869 -0.005707092 0.0039548347 -0.0054363035 -235.47634 0 912101 -235.47634 -235.47634 0.0084640517 0.0054124328 0.014253175 0.0057265468 -235.47634 0 Loop time of 0.162098 on 1 procs for 441 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475982617 -235.47633944 -235.47633944 Force two-norm initial, final = 0.112347 3.52627e-05 Force max component initial, final = 0.0945259 3.05421e-05 Final line search alpha, max atom move = 1 3.05421e-05 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11267 | 0.11267 | 0.11267 | 0.0 | 69.51 Neigh | 0.01962 | 0.01962 | 0.01962 | 0.0 | 12.10 Comm | 0.0079179 | 0.0079179 | 0.0079179 | 0.0 | 4.88 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.06 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.23 Other | | 0.02142 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 86 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 : 912101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912101 -235.47753 -235.47753 -13.882284 11.312979 -27.824836 -25.134995 -235.47753 0 912200 -235.47758 -235.47758 -0.30545032 -0.26119196 -0.33064748 -0.32451152 -235.47758 0 912300 -235.47758 -235.47758 0.0011067699 0.0067558216 0.0020295488 -0.0054650608 -235.47758 0 912339 -235.47758 -235.47758 -1.077974e-05 -6.7580071e-05 2.8451893e-05 6.7889586e-06 -235.47758 0 Loop time of 0.084805 on 1 procs for 238 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477528065 -235.477584524 -235.477584524 Force two-norm initial, final = 0.084701 4.5632e-07 Force max component initial, final = 0.0596249 1.44781e-07 Final line search alpha, max atom move = 1 1.44781e-07 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062453 | 0.062453 | 0.062453 | 0.0 | 73.64 Neigh | 0.0063915 | 0.0063915 | 0.0063915 | 0.0 | 7.54 Comm | 0.0039396 | 0.0039396 | 0.0039396 | 0.0 | 4.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.04 Modify | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.22 Other | | 0.0118 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912339 -235.47054 -235.47054 32.667717 38.239796 -29.870073 89.63343 -235.47054 0 912400 -235.47137 -235.47137 -2.510605 -2.2741245 -3.0241925 -2.2334981 -235.47137 0 912500 -235.47138 -235.47138 0.46733533 0.61377366 0.2784739 0.50975844 -235.47138 0 912600 -235.47138 -235.47138 0.11244099 0.17294137 0.063898942 0.10048265 -235.47138 0 912700 -235.47138 -235.47138 0.022039625 0.019788256 -0.0033239096 0.049654529 -235.47138 0 912800 -235.47138 -235.47138 -0.00080601934 -0.0045492903 -0.034386849 0.036518081 -235.47138 0 912900 -235.47138 -235.47138 -0.065990464 -0.063964117 -0.068310317 -0.065696958 -235.47138 0 912927 -235.47138 -235.47138 -0.0026528773 -0.0076099508 -0.0074332755 0.0070845944 -235.47138 0 Loop time of 0.200048 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 = -235.470536442 -235.47137541 -235.47137541 Force two-norm initial, final = 0.224836 2.80156e-05 Force max component initial, final = 0.192066 1.63067e-05 Final line search alpha, max atom move = 1 1.63067e-05 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14612 | 0.14612 | 0.14612 | 0.0 | 73.04 Neigh | 0.016577 | 0.016577 | 0.016577 | 0.0 | 8.29 Comm | 0.0095131 | 0.0095131 | 0.0095131 | 0.0 | 4.76 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.24 Other | | 0.02728 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 77 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912927 -235.45496 -235.45496 69.109983 52.408259 -22.096796 177.01849 -235.45496 0 913000 -235.4573 -235.4573 -0.29197033 0.35693694 0.42981468 -1.6626626 -235.4573 0 913100 -235.45733 -235.45733 -1.9617649 -0.70440571 -2.3687637 -2.8121252 -235.45733 0 913200 -235.45733 -235.45733 -0.003023668 -0.007464847 0.0058642147 -0.0074703719 -235.45733 0 913258 -235.45733 -235.45733 -0.0031003132 -0.0014414174 -0.0091989952 0.0013394731 -235.45733 0 Loop time of 0.135706 on 1 procs for 331 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.454963569 -235.45733064 -235.45733064 Force two-norm initial, final = 0.410372 2.77474e-05 Force max component initial, final = 0.379338 1.97229e-05 Final line search alpha, max atom move = 1 1.97229e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091807 | 0.091807 | 0.091807 | 0.0 | 67.65 Neigh | 0.018985 | 0.018985 | 0.018985 | 0.0 | 13.99 Comm | 0.0067453 | 0.0067453 | 0.0067453 | 0.0 | 4.97 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.04 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.21 Other | | 0.01784 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 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 : 913258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913258 -235.43223 -235.43223 85.806579 60.759486 -13.941267 210.60152 -235.43223 0 913300 -235.43427 -235.43427 -10.030922 -12.695644 -15.25253 -2.1445911 -235.43427 0 913400 -235.43455 -235.43455 5.7785398 6.1089203 5.3314928 5.8952063 -235.43455 0 913500 -235.43456 -235.43456 -0.33032396 -0.41494223 -0.37581375 -0.20021591 -235.43456 0 913600 -235.43456 -235.43456 -0.030369411 -0.047872363 -0.094013826 0.050777956 -235.43456 0 913700 -235.43456 -235.43456 0.012018209 0.01717111 0.0017095733 0.017173943 -235.43456 0 913800 -235.43456 -235.43456 0.0026586103 0.0065603189 -0.010777246 0.012192758 -235.43456 0 913826 -235.43456 -235.43456 0.00061384669 0.0030671594 -0.00099478764 -0.00023083166 -235.43456 0 Loop time of 0.225979 on 1 procs for 568 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.432231334 -235.434564298 -235.434564298 Force two-norm initial, final = 0.482877 7.42618e-06 Force max component initial, final = 0.451351 6.57422e-06 Final line search alpha, max atom move = 1 6.57422e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14609 | 0.14609 | 0.14609 | 0.0 | 64.65 Neigh | 0.039779 | 0.039779 | 0.039779 | 0.0 | 17.60 Comm | 0.011545 | 0.011545 | 0.011545 | 0.0 | 5.11 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.04 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.21 Other | | 0.028 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 186 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913826 -235.39842 -235.39842 106.95427 72.468917 7.097138 241.29676 -235.39842 0 913900 -235.4004 -235.4004 -7.250498 -8.257981 -9.4918954 -4.0016175 -235.4004 0 914000 -235.4005 -235.4005 -2.2097384 -1.8513026 -1.5715057 -3.2064069 -235.4005 0 914100 -235.40058 -235.40058 -0.98281201 -0.96785822 -1.2377383 -0.74283953 -235.40058 0 914200 -235.40058 -235.40058 0.084255251 0.032839008 0.28470051 -0.064773763 -235.40058 0 914300 -235.40058 -235.40058 -0.016612584 -0.08661127 0.1106683 -0.073894788 -235.40058 0 914400 -235.40058 -235.40058 -0.0043445622 -0.0065398974 0.0212967 -0.02779049 -235.40058 0 914500 -235.40058 -235.40058 -0.16627221 -0.18397579 -0.10844095 -0.20639988 -235.40058 0 914600 -235.40058 -235.40058 -0.0005979887 0.00044055226 0.00093714636 -0.0031716647 -235.40058 0 914700 -235.40058 -235.40058 -7.676561e-07 7.3131499e-05 -4.8746744e-05 -2.6687723e-05 -235.40058 0 914760 -235.40058 -235.40058 1.9201559e-07 3.2699383e-07 -1.0582483e-07 3.5487777e-07 -235.40058 0 Loop time of 0.404916 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.398423978 -235.400579245 -235.400579245 Force two-norm initial, final = 0.551053 1.6837e-09 Force max component initial, final = 0.517196 7.60397e-10 Final line search alpha, max atom move = 0.5 3.80198e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24807 | 0.24807 | 0.24807 | 0.0 | 61.26 Neigh | 0.085606 | 0.085606 | 0.085606 | 0.0 | 21.14 Comm | 0.021719 | 0.021719 | 0.021719 | 0.0 | 5.36 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.04 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.19 Other | | 0.04859 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 376 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914760 -235.35148 -235.35148 134.67937 70.854078 44.154762 289.02928 -235.35148 0 914800 -235.35354 -235.35354 -3.9803483 -0.30088227 2.8654465 -14.505609 -235.35354 0 914900 -235.35367 -235.35367 9.2962378 7.4529017 5.84836 14.587452 -235.35367 0 915000 -235.35373 -235.35373 -5.8547495 -7.3953648 -9.1855273 -0.98335642 -235.35373 0 915100 -235.35388 -235.35388 -0.19886525 -0.24195603 0.44728074 -0.80192045 -235.35388 0 915200 -235.3539 -235.3539 -0.5442133 -0.90608083 0.14532222 -0.87188128 -235.3539 0 915300 -235.3539 -235.3539 -0.58454704 -0.49581569 -0.5314589 -0.72636654 -235.3539 0 915400 -235.3539 -235.3539 -0.010599386 0.011003507 -0.039475374 -0.0033262897 -235.3539 0 915500 -235.3539 -235.3539 -0.00019600492 -0.00023203333 -0.00024684743 -0.00010913399 -235.3539 0 915581 -235.3539 -235.3539 -6.0016282e-07 -1.031903e-06 -7.4019114e-07 -2.8394358e-08 -235.3539 0 Loop time of 0.401394 on 1 procs for 821 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.351475143 -235.353903922 -235.353903922 Force two-norm initial, final = 0.655192 1.91143e-08 Force max component initial, final = 0.619609 5.74084e-09 Final line search alpha, max atom move = 0.5 2.87042e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21945 | 0.21945 | 0.21945 | 0.0 | 54.67 Neigh | 0.11503 | 0.11503 | 0.11503 | 0.0 | 28.66 Comm | 0.02269 | 0.02269 | 0.02269 | 0.0 | 5.65 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.18 Other | | 0.04336 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 508 Dangerous builds = 441 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915581 -235.2925 -235.2925 149.35988 35.445081 71.964505 340.67006 -235.2925 0 915600 -235.295 -235.295 -30.877422 -37.142892 -42.421141 -13.068232 -235.295 0 915700 -235.29577 -235.29577 19.385718 14.918535 23.251991 19.986629 -235.29577 0 915800 -235.29582 -235.29582 -1.1268238 -0.80140924 -2.2623939 -0.31666812 -235.29582 0 915900 -235.29583 -235.29583 -0.63014742 -1.2111597 -0.34858235 -0.33070025 -235.29583 0 916000 -235.29583 -235.29583 0.011184498 0.070348383 0.0019890143 -0.038783904 -235.29583 0 916081 -235.29583 -235.29583 -0.0031749734 -0.011135947 -0.0045631834 0.0061742101 -235.29583 0 Loop time of 0.206183 on 1 procs for 500 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.292499344 -235.295829903 -235.295829903 Force two-norm initial, final = 0.762265 2.90377e-05 Force max component initial, final = 0.73048 2.38937e-05 Final line search alpha, max atom move = 1 2.38937e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12666 | 0.12666 | 0.12666 | 0.0 | 61.43 Neigh | 0.044057 | 0.044057 | 0.044057 | 0.0 | 21.37 Comm | 0.010999 | 0.010999 | 0.010999 | 0.0 | 5.33 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.03 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.18 Other | | 0.02402 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 226 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916081 -235.23 -235.23 236.50273 85.154513 146.49344 477.86024 -235.23 0 916100 -235.23655 -235.23655 -83.398724 -74.664904 -73.441222 -102.09005 -235.23655 0 916200 -235.23694 -235.23694 5.45554 6.8124615 7.3878192 2.1663392 -235.23694 0 916300 -235.23708 -235.23708 -8.0222129 -3.4163957 -10.823634 -9.8266092 -235.23708 0 916400 -235.23709 -235.23709 -0.40526038 -0.14699765 -0.29111062 -0.77767288 -235.23709 0 916500 -235.23709 -235.23709 -0.067929328 -0.1382559 -0.058791763 -0.0067403227 -235.23709 0 916600 -235.23709 -235.23709 0.016494497 -0.02745405 0.083172159 -0.0062346193 -235.23709 0 916700 -235.23709 -235.23709 -0.041593407 -0.025877049 -0.040094149 -0.058809021 -235.23709 0 916775 -235.23709 -235.23709 0.010465692 0.0080935391 0.015019016 0.008284521 -235.23709 0 Loop time of 0.286271 on 1 procs for 694 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.230004077 -235.237090135 -235.237090135 Force two-norm initial, final = 1.10296 4.07596e-05 Force max component initial, final = 1.0249 3.22228e-05 Final line search alpha, max atom move = 1 3.22228e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17625 | 0.17625 | 0.17625 | 0.0 | 61.57 Neigh | 0.06052 | 0.06052 | 0.06052 | 0.0 | 21.14 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 5.30 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.20 Other | | 0.03364 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 282 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916775 -235.18507 -235.18507 351.0845 187.8108 230.16282 635.27989 -235.18507 0 916800 -235.19916 -235.19916 -91.273779 -21.189662 -229.075 -23.556672 -235.19916 0 916900 -235.20026 -235.20026 -3.6106702 -4.725088 -3.484678 -2.6222447 -235.20026 0 917000 -235.20036 -235.20036 -1.2089221 -2.757135 -2.3840478 1.5144165 -235.20036 0 917100 -235.20037 -235.20037 0.015732553 0.081223581 -0.060961141 0.026935219 -235.20037 0 917200 -235.20037 -235.20037 -0.10834715 -0.1640789 -0.12886573 -0.03209681 -235.20037 0 917300 -235.20214 -235.20214 15.333831 11.168149 10.156165 24.67718 -235.20214 0 917400 -235.20229 -235.20229 -9.5989 -11.119007 -11.691135 -5.9865578 -235.20229 0 917500 -235.20413 -235.20413 -5.2336005 -6.9055643 -6.7515113 -2.0437259 -235.20413 0 917600 -235.20426 -235.20426 -0.08696609 -2.3933847 5.8880144 -3.755528 -235.20426 0 917700 -235.20428 -235.20428 -1.9038187 -1.6885287 -2.3861974 -1.63673 -235.20428 0 917800 -235.20428 -235.20428 -0.82188551 -0.78441523 -0.86227758 -0.81896372 -235.20428 0 917900 -235.20428 -235.20428 0.023504911 0.037230928 0.046848353 -0.013564547 -235.20428 0 918000 -235.20428 -235.20428 0.017006856 0.015714643 0.016113982 0.019191942 -235.20428 0 918100 -235.20428 -235.20428 0.0012922832 0.0012153799 0.0012183593 0.0014431105 -235.20428 0 918157 -235.20428 -235.20428 0.00014895674 -7.658919e-05 -0.00028961123 0.00081307063 -235.20428 0 Loop time of 0.615552 on 1 procs for 1382 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.185072989 -235.204284261 -235.204284261 Force two-norm initial, final = 1.5247 1.97997e-06 Force max component initial, final = 1.36315 1.74212e-06 Final line search alpha, max atom move = 1 1.74212e-06 Iterations, force evaluations = 1382 2759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37043 | 0.37043 | 0.37043 | 0.0 | 60.18 Neigh | 0.14006 | 0.14006 | 0.14006 | 0.0 | 22.75 Comm | 0.032728 | 0.032728 | 0.032728 | 0.0 | 5.32 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.04 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.20 Other | | 0.07085 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8276 ave 8276 max 8276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8276 Ave neighs/atom = 71.3448 Neighbor list builds = 676 Dangerous builds = 540 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918157 -235.17349 -235.17349 305.89097 189.98141 230.99103 496.70047 -235.17349 0 918200 -235.1909 -235.1909 42.441678 5.6531381 80.338716 41.333178 -235.1909 0 918300 -235.19332 -235.19332 0.49963909 2.5024355 1.7925807 -2.7960989 -235.19332 0 918400 -235.19333 -235.19333 -0.0014506479 0.0054944621 0.002277262 -0.012123668 -235.19333 0 918500 -235.19333 -235.19333 -0.00022809629 1.2668651e-06 0.0005868953 -0.001272451 -235.19333 0 918600 -235.19333 -235.19333 3.498191e-06 3.5087617e-06 3.5197091e-06 3.4661023e-06 -235.19333 0 918606 -235.19333 -235.19333 -2.9946088e-09 -3.7297754e-08 -1.5908025e-08 4.4221952e-08 -235.19333 0 Loop time of 0.190448 on 1 procs for 449 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.173490285 -235.193325241 -235.193325241 Force two-norm initial, final = 1.25585 8.39654e-10 Force max component initial, final = 1.06681 3.87432e-10 Final line search alpha, max atom move = 0.5 1.93716e-10 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13243 | 0.13243 | 0.13243 | 0.0 | 69.54 Neigh | 0.022867 | 0.022867 | 0.022867 | 0.0 | 12.01 Comm | 0.0091162 | 0.0091162 | 0.0091162 | 0.0 | 4.79 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.23 Other | | 0.02552 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 97 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918606 -235.19355 -235.19355 25.141778 19.325513 20.526053 35.573769 -235.19355 0 918700 -235.19357 -235.19357 -0.014077774 0.28829832 -0.14523576 -0.18529588 -235.19357 0 918800 -235.19358 -235.19358 -0.11178019 -0.078494285 -0.095060787 -0.1617855 -235.19358 0 918900 -235.19358 -235.19358 -0.0010969344 -0.0021927849 0.0023892531 -0.0034872713 -235.19358 0 918962 -235.19358 -235.19358 0.00020867586 0.00026154537 0.00017015355 0.00019432868 -235.19358 0 Loop time of 0.13256 on 1 procs for 356 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193548594 -235.193575139 -235.193575139 Force two-norm initial, final = 0.0981032 1.24039e-06 Force max component initial, final = 0.0764317 5.61959e-07 Final line search alpha, max atom move = 0.5 2.8098e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097794 | 0.097794 | 0.097794 | 0.0 | 73.77 Neigh | 0.0098159 | 0.0098159 | 0.0098159 | 0.0 | 7.40 Comm | 0.0060987 | 0.0060987 | 0.0060987 | 0.0 | 4.60 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.04 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.28 Other | | 0.01843 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 46 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 : 918962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918962 -235.19242 -235.19242 272.74093 191.21208 228.34241 398.66828 -235.19242 0 919000 -235.1945 -235.1945 -15.274357 -12.996369 -12.897946 -19.928756 -235.1945 0 919100 -235.19472 -235.19472 -3.2107105 -8.1193405 -8.6039178 7.0911266 -235.19472 0 919200 -235.19481 -235.19481 8.120914 10.289238 10.538218 3.5352852 -235.19481 0 919300 -235.19486 -235.19486 -4.5220025 -3.690365 -3.6493552 -6.2262873 -235.19486 0 919400 -235.19506 -235.19506 0.027380217 1.58672 0.60390582 -2.1084852 -235.19506 0 919500 -235.19508 -235.19508 0.90653941 0.57463 0.51317412 1.6318141 -235.19508 0 919600 -235.19508 -235.19508 0.0081080193 0.0046526631 -0.18847657 0.20814797 -235.19508 0 919700 -235.19508 -235.19508 0.045783192 0.046884179 0.055653168 0.034812228 -235.19508 0 919800 -235.19508 -235.19508 -0.00028312889 -0.00079008671 -0.00019475893 0.00013545898 -235.19508 0 919900 -235.19508 -235.19508 9.3685011e-06 7.8216673e-06 7.9160936e-05 -5.88771e-05 -235.19508 0 920000 -235.19508 -235.19508 5.7255853e-08 5.0465255e-08 2.334545e-08 9.7956854e-08 -235.19508 0 920083 -235.19508 -235.19508 6.3940267e-10 2.226048e-09 1.5855909e-10 -4.6639906e-10 -235.19508 0 Loop time of 0.580763 on 1 procs for 1121 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 = -235.192424719 -235.195082293 -235.195082293 Force two-norm initial, final = 1.07451 5.97224e-11 Force max component initial, final = 0.856587 2.51227e-11 Final line search alpha, max atom move = 0.5 1.25614e-11 Iterations, force evaluations = 1121 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29726 | 0.29726 | 0.29726 | 0.0 | 51.18 Neigh | 0.1905 | 0.1905 | 0.1905 | 0.0 | 32.80 Comm | 0.033481 | 0.033481 | 0.033481 | 0.0 | 5.77 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.17 Other | | 0.05835 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 814 Dangerous builds = 784 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920083 -235.19535 -235.19535 277.72545 207.70391 232.50395 392.96847 -235.19535 0 920100 -235.19632 -235.19632 -64.895933 -92.220753 -94.161259 -8.3057879 -235.19632 0 920200 -235.1977 -235.1977 -8.4007787 -13.502923 -1.2008491 -10.498564 -235.1977 0 920300 -235.19774 -235.19774 0.36952153 1.1734656 -1.5605153 1.4956143 -235.19774 0 920400 -235.19774 -235.19774 0.15138346 0.32391624 0.33076513 -0.20053098 -235.19774 0 920500 -235.19774 -235.19774 0.19884862 0.19634596 0.29244812 0.10775177 -235.19774 0 920600 -235.19774 -235.19774 0.015742725 0.011449722 -0.022132393 0.057910848 -235.19774 0 920700 -235.19774 -235.19774 0.019443115 0.022764451 0.022428985 0.013135909 -235.19774 0 920800 -235.19774 -235.19774 2.156722e-05 0.00042691286 0.00011862406 -0.00048083526 -235.19774 0 920900 -235.19774 -235.19774 -3.4915325e-06 -7.4785818e-06 3.1003503e-06 -6.0963661e-06 -235.19774 0 920928 -235.19774 -235.19774 -3.2483488e-07 1.3733858e-06 5.8981111e-06 -8.2460015e-06 -235.19774 0 Loop time of 0.360048 on 1 procs for 845 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195352785 -235.197737406 -235.197737406 Force two-norm initial, final = 1.08308 2.21806e-08 Force max component initial, final = 0.844651 1.77257e-08 Final line search alpha, max atom move = 1 1.77257e-08 Iterations, force evaluations = 845 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23832 | 0.23832 | 0.23832 | 0.0 | 66.19 Neigh | 0.049611 | 0.049611 | 0.049611 | 0.0 | 13.78 Comm | 0.016557 | 0.016557 | 0.016557 | 0.0 | 4.60 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.04 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.22 Other | | 0.05463 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 188 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 : 920928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920928 -235.19899 -235.19899 262.84962 204.50776 220.19358 363.84751 -235.19899 0 921000 -235.20067 -235.20067 -66.243659 -69.45466 -69.696775 -59.579544 -235.20067 0 921100 -235.2009 -235.2009 3.3110092 3.1762756 2.6408545 4.1158975 -235.2009 0 921200 -235.20092 -235.20092 -0.097730569 -0.19807401 0.11642401 -0.2115417 -235.20092 0 921300 -235.20092 -235.20092 -0.18009098 -0.16218466 -0.14943164 -0.22865663 -235.20092 0 921400 -235.20092 -235.20092 0.19443204 0.20082854 0.1705928 0.21187478 -235.20092 0 921500 -235.20092 -235.20092 -0.020811978 -0.02286381 -0.0092009543 -0.030371168 -235.20092 0 921600 -235.20092 -235.20092 0.017944226 0.020921001 0.0028002041 0.030111474 -235.20092 0 921700 -235.20092 -235.20092 0.0058126107 0.0046211207 0.0086313392 0.0041853722 -235.20092 0 921800 -235.20092 -235.20092 1.0655451e-05 -3.4667704e-05 5.4700154e-05 1.1933902e-05 -235.20092 0 921900 -235.20092 -235.20092 -1.3625327e-07 -8.1373709e-07 2.5677233e-07 1.4820494e-07 -235.20092 0 921926 -235.20092 -235.20092 5.5767567e-08 -7.7256663e-08 4.7323577e-07 -2.2867641e-07 -235.20092 0 Loop time of 0.37479 on 1 procs for 998 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 = -235.19898713 -235.200916743 -235.200916743 Force two-norm initial, final = 1.01901 1.14847e-09 Force max component initial, final = 0.782347 1.01778e-09 Final line search alpha, max atom move = 1 1.01778e-09 Iterations, force evaluations = 998 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25336 | 0.25336 | 0.25336 | 0.0 | 67.60 Neigh | 0.053919 | 0.053919 | 0.053919 | 0.0 | 14.39 Comm | 0.018396 | 0.018396 | 0.018396 | 0.0 | 4.91 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.04 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.20 Other | | 0.0482 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 238 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921926 -235.20275 -235.20275 231.05432 184.73669 194.01685 314.40941 -235.20275 0 922000 -235.20406 -235.20406 5.4827301 8.9816571 9.0176099 -1.5510767 -235.20406 0 922100 -235.20412 -235.20412 -2.767783 -2.6585261 -2.4481499 -3.1966732 -235.20412 0 922200 -235.20412 -235.20412 -0.068225292 -0.039838606 -0.027187685 -0.13764958 -235.20412 0 922300 -235.20412 -235.20412 0.026290732 0.0017760637 0.082372203 -0.0052760708 -235.20412 0 922400 -235.20413 -235.20413 0.0029913851 0.008218794 0.004364418 -0.0036090567 -235.20413 0 922500 -235.20413 -235.20413 0.0012437378 0.0015632095 0.00073191268 0.0014360912 -235.20413 0 922600 -235.20413 -235.20413 0.0015060978 0.0014509012 -0.0028187557 0.0058861481 -235.20413 0 922646 -235.20413 -235.20413 -0.00040547986 -0.003547124 0.0037047567 -0.0013740722 -235.20413 0 Loop time of 0.259784 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202746736 -235.204125019 -235.204125019 Force two-norm initial, final = 0.892073 1.52986e-05 Force max component initial, final = 0.676278 7.97031e-06 Final line search alpha, max atom move = 1 7.97031e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17684 | 0.17684 | 0.17684 | 0.0 | 68.07 Neigh | 0.036587 | 0.036587 | 0.036587 | 0.0 | 14.08 Comm | 0.012799 | 0.012799 | 0.012799 | 0.0 | 4.93 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.04 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.22 Other | | 0.03287 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 188 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922646 -235.20613 -235.20613 184.17123 150.42448 155.47639 246.61281 -235.20613 0 922700 -235.2069 -235.2069 -0.66368072 -1.2094059 -1.1069857 0.32534943 -235.2069 0 922800 -235.20694 -235.20694 -0.3269265 -0.001035456 0.87660759 -1.8563516 -235.20694 0 922900 -235.20694 -235.20694 -1.1710774 -1.2645546 -0.71793747 -1.53074 -235.20694 0 923000 -235.20694 -235.20694 -0.12924479 0.094199001 -0.5705978 0.088664441 -235.20694 0 923100 -235.20694 -235.20694 0.0011802795 0.0041531039 -0.0047184912 0.0041062258 -235.20694 0 923200 -235.20694 -235.20694 0.0028153782 -0.018040031 0.0029624311 0.023523734 -235.20694 0 923300 -235.20694 -235.20694 0.00090697043 -0.0016440384 0.0028206284 0.0015443213 -235.20694 0 923400 -235.20694 -235.20694 -0.00010199478 -0.00013291197 -0.00014146214 -3.1610235e-05 -235.20694 0 923500 -235.20694 -235.20694 -1.5366566e-10 1.2513006e-10 -4.3126295e-09 3.7265024e-09 -235.20694 0 923519 -235.20694 -235.20694 -3.1942079e-09 2.5772637e-09 -1.3428716e-08 1.2688289e-09 -235.20694 0 Loop time of 0.31376 on 1 procs for 873 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206129294 -235.206944627 -235.206944627 Force two-norm initial, final = 0.708534 2.97914e-11 Force max component initial, final = 0.530612 2.88977e-11 Final line search alpha, max atom move = 1 2.88977e-11 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22807 | 0.22807 | 0.22807 | 0.0 | 72.69 Neigh | 0.027161 | 0.027161 | 0.027161 | 0.0 | 8.66 Comm | 0.014598 | 0.014598 | 0.014598 | 0.0 | 4.65 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.05 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.26 Other | | 0.04296 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 118 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923519 -235.20862 -235.20862 123.36447 103.85518 103.63197 162.60626 -235.20862 0 923600 -235.20896 -235.20896 -3.780025 -1.9541633 -3.0294408 -6.3564708 -235.20896 0 923700 -235.20897 -235.20897 -0.22061779 -0.25829252 -0.011260561 -0.39230029 -235.20897 0 923800 -235.20897 -235.20897 0.034786956 0.059584008 0.039834432 0.0049424287 -235.20897 0 923900 -235.20897 -235.20897 0.01189864 0.006788166 0.011711355 0.0171964 -235.20897 0 924000 -235.20897 -235.20897 0.0013198317 0.0029223011 0.0011297026 -9.2508608e-05 -235.20897 0 924002 -235.20897 -235.20897 -0.0016444232 -0.0015428607 -0.0018942676 -0.0014961413 -235.20897 0 Loop time of 0.175966 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208621216 -235.208969639 -235.208969639 Force two-norm initial, final = 0.473094 6.29043e-06 Force max component initial, final = 0.349948 4.07714e-06 Final line search alpha, max atom move = 1 4.07714e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1233 | 0.1233 | 0.1233 | 0.0 | 70.07 Neigh | 0.019593 | 0.019593 | 0.019593 | 0.0 | 11.13 Comm | 0.0084934 | 0.0084934 | 0.0084934 | 0.0 | 4.83 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.05 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.23 Other | | 0.0241 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 82 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 : 924002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924002 -235.20947 -235.20947 33.104759 28.531705 27.356428 43.426144 -235.20947 0 924100 -235.20949 -235.20949 -0.012141069 0.0034461674 0.016471716 -0.056341091 -235.20949 0 924200 -235.20949 -235.20949 0.028083131 0.039910893 0.039318593 0.0050199055 -235.20949 0 924300 -235.20949 -235.20949 0.0035043558 0.0031060443 0.0025154201 0.0048916028 -235.20949 0 924365 -235.20949 -235.20949 8.1413767e-06 1.0113427e-05 5.7081072e-06 8.6025962e-06 -235.20949 0 Loop time of 0.130235 on 1 procs for 363 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 = -235.20946629 -235.209491297 -235.209491297 Force two-norm initial, final = 0.126883 7.24012e-08 Force max component initial, final = 0.0934734 2.17693e-08 Final line search alpha, max atom move = 0.5 1.08847e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099537 | 0.099537 | 0.099537 | 0.0 | 76.43 Neigh | 0.0057187 | 0.0057187 | 0.0057187 | 0.0 | 4.39 Comm | 0.0057905 | 0.0057905 | 0.0057905 | 0.0 | 4.45 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.04 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.26 Other | | 0.0188 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924365 -235.20829 -235.20829 -70.859436 -61.307756 -58.916879 -92.353672 -235.20829 0 924400 -235.20839 -235.20839 6.4683329 8.3364783 9.1542855 1.9142349 -235.20839 0 924500 -235.2084 -235.2084 0.31549588 0.56045998 0.23439142 0.15163623 -235.2084 0 924600 -235.2084 -235.2084 0.075377175 0.04681735 -0.01410244 0.19341662 -235.2084 0 924700 -235.2084 -235.2084 0.0065628755 0.057576932 -0.063839881 0.025951575 -235.2084 0 924800 -235.2084 -235.2084 0.0018194024 0.0026537699 -0.00023340784 0.0030378451 -235.2084 0 924900 -235.2084 -235.2084 -1.2385592e-05 -5.2837e-07 7.3339373e-07 -3.7361799e-05 -235.2084 0 925000 -235.2084 -235.2084 2.9842888e-07 -1.5302929e-08 3.4957712e-08 8.7563184e-07 -235.2084 0 925100 -235.2084 -235.2084 2.1356965e-07 6.1157649e-07 1.4677265e-07 -1.1764018e-07 -235.2084 0 925151 -235.2084 -235.2084 -7.6202333e-10 -1.6261705e-09 2.9083043e-10 -9.507299e-10 -235.2084 0 Loop time of 0.246058 on 1 procs for 786 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208286488 -235.208396018 -235.208396018 Force two-norm initial, final = 0.271226 1.16212e-11 Force max component initial, final = 0.198797 3.86111e-12 Final line search alpha, max atom move = 1 3.86111e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19155 | 0.19155 | 0.19155 | 0.0 | 77.85 Neigh | 0.0069814 | 0.0069814 | 0.0069814 | 0.0 | 2.84 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 4.44 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.05 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.24 Other | | 0.03586 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925151 -235.20551 -235.20551 -154.04434 -129.2197 -132.36603 -200.54727 -235.20551 0 925200 -235.20598 -235.20598 -0.87260442 0.4987192 -1.596314 -1.5202185 -235.20598 0 925300 -235.20601 -235.20601 -2.3090099 -2.5001477 -2.4010504 -2.0258316 -235.20601 0 925400 -235.20601 -235.20601 -0.044376884 -0.056960617 -0.0011063241 -0.075063712 -235.20601 0 925500 -235.20601 -235.20601 -0.012400232 -0.013244208 -0.025313091 0.0013566028 -235.20601 0 925600 -235.20601 -235.20601 -0.00055828294 -9.3167057e-06 -0.0016323261 -3.3206067e-05 -235.20601 0 925700 -235.20601 -235.20601 -0.0027303283 -0.010498432 -0.0088129479 0.011120395 -235.20601 0 925741 -235.20601 -235.20601 0.00054354724 0.0014499576 -0.00084950406 0.0010301882 -235.20601 0 Loop time of 0.207276 on 1 procs for 590 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 = -235.205513167 -235.206013602 -235.206013602 Force two-norm initial, final = 0.589228 7.16675e-06 Force max component initial, final = 0.431652 3.12039e-06 Final line search alpha, max atom move = 1 3.12039e-06 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14567 | 0.14567 | 0.14567 | 0.0 | 70.28 Neigh | 0.023417 | 0.023417 | 0.023417 | 0.0 | 11.30 Comm | 0.010101 | 0.010101 | 0.010101 | 0.0 | 4.87 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.04 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.21 Other | | 0.02756 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 114 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 : 925741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925741 -235.20201 -235.20201 -214.40873 -176.74049 -184.91235 -281.57336 -235.20201 0 925800 -235.20298 -235.20298 0.83537879 1.6078391 1.2607772 -0.36247984 -235.20298 0 925900 -235.20302 -235.20302 -1.4595721 -1.9709726 -1.1541032 -1.2536404 -235.20302 0 926000 -235.20302 -235.20302 -0.19571399 -0.3099344 -0.30279784 0.025590275 -235.20302 0 926100 -235.20302 -235.20302 -0.06051617 -0.072746836 -0.073245911 -0.035555762 -235.20302 0 926200 -235.20302 -235.20302 -0.00072200462 -0.00093567882 -0.0031612362 0.0019309011 -235.20302 0 926300 -235.20302 -235.20302 0.00010721841 -0.0015814081 -0.00037546333 0.0022785266 -235.20302 0 926369 -235.20302 -235.20302 -8.8346932e-06 4.1709514e-05 1.039757e-05 -7.8611164e-05 -235.20302 0 Loop time of 0.245443 on 1 procs for 628 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 = -235.202006353 -235.203016498 -235.203016498 Force two-norm initial, final = 0.821447 7.01717e-07 Force max component initial, final = 0.605933 1.69144e-07 Final line search alpha, max atom move = 1 1.69144e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16926 | 0.16926 | 0.16926 | 0.0 | 68.96 Neigh | 0.030152 | 0.030152 | 0.030152 | 0.0 | 12.28 Comm | 0.012102 | 0.012102 | 0.012102 | 0.0 | 4.93 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.22 Other | | 0.03329 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 132 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 : 926369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926369 -235.19821 -235.19821 -258.28941 -208.67349 -224.07549 -342.11925 -235.19821 0 926400 -235.19954 -235.19954 -14.853746 -17.253858 -8.0775085 -19.229871 -235.19954 0 926500 -235.19976 -235.19976 -0.38146499 -1.0207061 0.081483349 -0.20517221 -235.19976 0 926600 -235.19977 -235.19977 0.20592162 0.24658992 0.055489472 0.31568546 -235.19977 0 926700 -235.19977 -235.19977 0.47271052 0.27457398 0.56057015 0.58298742 -235.19977 0 926800 -235.19977 -235.19977 -0.029636657 -0.075667753 -0.0094103195 -0.003831898 -235.19977 0 926900 -235.19977 -235.19977 -0.062549789 -0.11235178 -0.035581715 -0.039715871 -235.19977 0 927000 -235.19977 -235.19977 -0.015527917 -0.010188573 -0.058601569 0.022206392 -235.19977 0 927100 -235.19977 -235.19977 -0.0011176229 -0.004121542 -0.00025515987 0.0010238331 -235.19977 0 927200 -235.19977 -235.19977 -0.0076731905 -0.0075942783 -0.014518471 -0.00090682207 -235.19977 0 927214 -235.19977 -235.19977 -0.00042181156 -0.00031183117 -0.0029827518 0.0020291483 -235.19977 0 Loop time of 0.299943 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 = -235.198213424 -235.199767667 -235.199767667 Force two-norm initial, final = 0.991206 9.38816e-06 Force max component initial, final = 0.736029 6.4157e-06 Final line search alpha, max atom move = 1 6.4157e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21837 | 0.21837 | 0.21837 | 0.0 | 72.80 Neigh | 0.023189 | 0.023189 | 0.023189 | 0.0 | 7.73 Comm | 0.015672 | 0.015672 | 0.015672 | 0.0 | 5.23 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.05 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.23 Other | | 0.04186 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 114 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 : 927214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927214 -235.19468 -235.19468 -280.46805 -219.54527 -245.26469 -376.59419 -235.19468 0 927300 -235.19646 -235.19646 -2.9661916 -7.5631652 -7.8243036 6.4888939 -235.19646 0 927400 -235.19651 -235.19651 5.0204734 6.8151934 6.9390032 1.3072235 -235.19651 0 927500 -235.19655 -235.19655 -4.9868046 -4.6203502 -4.6265168 -5.7135468 -235.19655 0 927600 -235.19669 -235.19669 16.631806 23.889117 23.121969 2.8843327 -235.19669 0 927700 -235.19671 -235.19671 -0.008330478 0.049509283 -0.0035042218 -0.070996496 -235.19671 0 927800 -235.19671 -235.19671 -0.055852928 -0.063202686 -0.063519542 -0.040836558 -235.19671 0 927860 -235.19671 -235.19671 0.034084694 0.026982623 0.025285585 0.049985873 -235.19671 0 Loop time of 0.363626 on 1 procs for 646 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194682648 -235.19670946 -235.19670946 Force two-norm initial, final = 1.07957 0.000134506 Force max component initial, final = 0.809939 0.000107492 Final line search alpha, max atom move = 1 0.000107492 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16579 | 0.16579 | 0.16579 | 0.0 | 45.59 Neigh | 0.14253 | 0.14253 | 0.14253 | 0.0 | 39.20 Comm | 0.022193 | 0.022193 | 0.022193 | 0.0 | 6.10 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.15 Other | | 0.0325 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 681 Dangerous builds = 636 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927860 -235.19206 -235.19206 -278.74758 -206.48321 -246.5051 -383.25444 -235.19206 0 927900 -235.19309 -235.19309 -14.616005 -32.970961 -35.299716 24.422662 -235.19309 0 928000 -235.19378 -235.19378 14.441289 19.282758 20.069075 3.9720353 -235.19378 0 928100 -235.194 -235.194 -11.224637 -10.171939 -10.145672 -13.356301 -235.194 0 928200 -235.1941 -235.1941 -3.2080629 -7.4266938 -7.9582489 5.760754 -235.1941 0 928300 -235.19436 -235.19436 3.7400029 -0.65294453 1.8273374 10.045616 -235.19436 0 928400 -235.19438 -235.19438 0.02391514 0.11950834 0.042294552 -0.090057473 -235.19438 0 928500 -235.19438 -235.19438 0.0077184857 0.097216834 -0.048097871 -0.025963505 -235.19438 0 928570 -235.19438 -235.19438 -0.00019090645 -0.00037301313 -2.8907996e-05 -0.00017079821 -235.19438 0 Loop time of 0.448569 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.192057406 -235.194383027 -235.194383027 Force two-norm initial, final = 1.07959 1.71115e-06 Force max component initial, final = 0.823969 8.01605e-07 Final line search alpha, max atom move = 0.5 4.00802e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2022 | 0.2022 | 0.2022 | 0.0 | 45.08 Neigh | 0.17701 | 0.17701 | 0.17701 | 0.0 | 39.46 Comm | 0.027395 | 0.027395 | 0.027395 | 0.0 | 6.11 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.15 Other | | 0.04117 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 784 Dangerous builds = 746 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928570 -235.19106 -235.19106 -252.97987 -168.96887 -227.04676 -362.92398 -235.19106 0 928600 -235.19215 -235.19215 -37.764561 -32.414338 -31.808658 -49.070687 -235.19215 0 928700 -235.19283 -235.19283 -7.7604783 -17.000874 -19.125519 12.844958 -235.19283 0 928800 -235.19307 -235.19307 9.2913495 12.127894 12.955264 2.7908907 -235.19307 0 928900 -235.19319 -235.19319 -8.1622095 -7.3976867 -7.3565123 -9.7324295 -235.19319 0 929000 -235.19347 -235.19347 1.6176787 1.6124461 1.6390753 1.6015148 -235.19347 0 929100 -235.19351 -235.19351 0.5322899 0.89839821 0.46192366 0.23654784 -235.19351 0 929200 -235.19351 -235.19351 0.59128643 0.60849876 0.13491166 1.0304489 -235.19351 0 929300 -235.19351 -235.19351 -0.0010895797 -0.0039199133 -0.00012284725 0.00077402147 -235.19351 0 929400 -235.19351 -235.19351 3.2536803e-05 -0.0012105338 -0.00096800509 0.0022761493 -235.19351 0 929441 -235.19351 -235.19351 -0.00025575817 -0.00088875153 -0.00042989795 0.00055137495 -235.19351 0 Loop time of 0.4379 on 1 procs for 871 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191063114 -235.19351405 -235.19351405 Force two-norm initial, final = 0.993136 3.93102e-06 Force max component initial, final = 0.779971 1.90907e-06 Final line search alpha, max atom move = 1 1.90907e-06 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22501 | 0.22501 | 0.22501 | 0.0 | 51.38 Neigh | 0.14328 | 0.14328 | 0.14328 | 0.0 | 32.72 Comm | 0.025585 | 0.025585 | 0.025585 | 0.0 | 5.84 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.04 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.16 Other | | 0.04315 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 700 Dangerous builds = 629 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929441 -235.19608 -235.19608 -285.3822 -166.225 -227.72204 -462.19956 -235.19608 0 929500 -235.19966 -235.19966 52.888469 32.167664 27.986025 98.511719 -235.19966 0 929600 -235.20251 -235.20251 -45.183792 -53.204664 -56.215603 -26.131109 -235.20251 0 929700 -235.20383 -235.20383 -11.999409 -0.4708649 2.1859471 -37.713308 -235.20383 0 929800 -235.20529 -235.20529 -59.290508 -90.406856 -83.864826 -3.5998414 -235.20529 0 929900 -235.20578 -235.20578 3.1325885 1.9956895 1.7917714 5.6103044 -235.20578 0 930000 -235.20603 -235.20603 -52.211562 -46.890611 -39.032681 -70.711395 -235.20603 0 930100 -235.20619 -235.20619 0.46037015 2.1576861 -0.93542355 0.15884786 -235.20619 0 930200 -235.20619 -235.20619 -0.45356729 -1.2541764 0.90717619 -1.0137017 -235.20619 0 930300 -235.20671 -235.20671 9.6058765 6.1819308 5.5659773 17.069721 -235.20671 0 930400 -235.20683 -235.20683 -12.845815 -16.75632 -17.866407 -3.9147167 -235.20683 0 930500 -235.20701 -235.20701 -13.607848 -6.6499809 -5.1994829 -28.974081 -235.20701 0 930600 -235.21236 -235.21236 -24.098501 -32.781367 -36.96033 -2.5538051 -235.21236 0 930700 -235.2132 -235.2132 -21.317271 -40.332528 -50.243385 26.6241 -235.2132 0 930800 -235.21471 -235.21471 -9.1408093 -6.4339886 -17.144471 -3.8439684 -235.21471 0 930900 -235.21481 -235.21481 6.566609 6.3662435 7.9427282 5.3908554 -235.21481 0 931000 -235.21484 -235.21484 -0.38575045 -0.2788963 -0.54281323 -0.33554181 -235.21484 0 931100 -235.21484 -235.21484 -0.090346439 0.086339857 -0.32619026 -0.031188917 -235.21484 0 931200 -235.21484 -235.21484 0.14801677 0.16075794 0.15747916 0.12581321 -235.21484 0 931300 -235.21484 -235.21484 -0.0014994975 0.013463687 -0.015453573 -0.0025086073 -235.21484 0 931375 -235.21484 -235.21484 0.00022113535 -0.0044004687 0.0034807477 0.001583127 -235.21484 0 Loop time of 1.07396 on 1 procs for 1934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196083929 -235.21483676 -235.21483676 Force two-norm initial, final = 1.17244 1.36448e-05 Force max component initial, final = 0.99296 9.45523e-06 Final line search alpha, max atom move = 1 9.45523e-06 Iterations, force evaluations = 1934 3867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50113 | 0.50113 | 0.50113 | 0.0 | 46.66 Neigh | 0.40947 | 0.40947 | 0.40947 | 0.0 | 38.13 Comm | 0.065051 | 0.065051 | 0.065051 | 0.0 | 6.06 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.03 Modify | 0.0016766 | 0.0016766 | 0.0016766 | 0.0 | 0.16 Other | | 0.09631 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8299 ave 8299 max 8299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8299 Ave neighs/atom = 71.5431 Neighbor list builds = 2013 Dangerous builds = 1789 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931375 -235.23898 -235.23898 -240.48792 -136.62744 -188.05105 -396.78527 -235.23898 0 931400 -235.24035 -235.24035 -16.974451 1.2817468 11.700204 -63.905304 -235.24035 0 931500 -235.24241 -235.24241 37.391763 25.146631 17.39571 69.632947 -235.24241 0 931600 -235.24334 -235.24334 -25.380472 -28.525941 -31.331867 -16.283608 -235.24334 0 931700 -235.24405 -235.24405 -6.3954451 1.1209706 6.1894953 -26.496801 -235.24405 0 931800 -235.25445 -235.25445 9.1944196 6.5847829 5.4915286 15.506947 -235.25445 0 931900 -235.25506 -235.25506 -10.348662 -7.1169571 -6.0386167 -17.890412 -235.25506 0 932000 -235.25569 -235.25569 -2.7601556 -3.8523511 -3.6155899 -0.81252593 -235.25569 0 932100 -235.25585 -235.25585 -1.2037382 0.10650832 -2.4232552 -1.2944677 -235.25585 0 932200 -235.25586 -235.25586 -0.9552199 -0.74243331 -0.80269124 -1.3205352 -235.25586 0 932300 -235.25586 -235.25586 -0.37652896 -0.4234868 -0.63741326 -0.068686823 -235.25586 0 932400 -235.25586 -235.25586 0.037201771 0.0063092218 0.035122651 0.07017344 -235.25586 0 932500 -235.25586 -235.25586 -0.055910307 -0.04367465 -0.065208402 -0.058847869 -235.25586 0 932600 -235.25586 -235.25586 -0.057516308 -0.025658045 -0.10611118 -0.040779695 -235.25586 0 932700 -235.25586 -235.25586 -0.018796632 -0.010062945 -0.020318744 -0.026008206 -235.25586 0 932800 -235.25586 -235.25586 -0.11696501 -0.11401717 -0.15459374 -0.082284133 -235.25586 0 932900 -235.25586 -235.25586 -4.26101e-06 3.3505469e-05 -2.646531e-05 -1.9823189e-05 -235.25586 0 933000 -235.25586 -235.25586 -2.0941802e-06 -2.6354234e-06 -2.1713707e-06 -1.4757465e-06 -235.25586 0 933095 -235.25586 -235.25586 6.8753527e-09 4.2605435e-09 1.5319318e-08 1.0461972e-09 -235.25586 0 Loop time of 0.796982 on 1 procs for 1720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.238977834 -235.255856156 -235.255856156 Force two-norm initial, final = 0.995155 3.56643e-11 Force max component initial, final = 0.852122 3.28447e-11 Final line search alpha, max atom move = 1 3.28447e-11 Iterations, force evaluations = 1720 3440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44539 | 0.44539 | 0.44539 | 0.0 | 55.88 Neigh | 0.22058 | 0.22058 | 0.22058 | 0.0 | 27.68 Comm | 0.044325 | 0.044325 | 0.044325 | 0.0 | 5.56 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.04 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.17 Other | | 0.08502 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 1048 Dangerous builds = 909 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933095 -235.31339 -235.31339 -181.85453 -42.122157 -110.90367 -392.53777 -235.31339 0 933100 -235.31416 -235.31416 -105.42744 -87.836199 -82.196203 -146.24991 -235.31416 0 933200 -235.31755 -235.31755 -7.0744384 -13.663367 -19.112728 11.55278 -235.31755 0 933300 -235.31796 -235.31796 13.290358 15.186926 17.249515 7.4346334 -235.31796 0 933400 -235.3181 -235.3181 -9.1946856 -8.2753649 -7.7939488 -11.514743 -235.3181 0 933500 -235.31841 -235.31841 -1.3442757 1.7307558 -3.1003674 -2.6632156 -235.31841 0 933600 -235.31846 -235.31846 0.38285291 -0.52531831 0.47272031 1.2011567 -235.31846 0 933700 -235.31846 -235.31846 0.14046297 0.35461549 0.066885425 -0.00011200407 -235.31846 0 933800 -235.31846 -235.31846 -0.090510156 -0.3706316 0.57050583 -0.47140469 -235.31846 0 933900 -235.31846 -235.31846 -0.083220394 -0.089641389 0.087068562 -0.24708836 -235.31846 0 934000 -235.31846 -235.31846 -0.0017265861 -0.0028742574 -0.0018223947 -0.00048310618 -235.31846 0 934084 -235.31846 -235.31846 -0.00038699867 -9.8438738e-05 -0.00075465227 -0.000307905 -235.31846 0 Loop time of 0.497859 on 1 procs for 989 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313391074 -235.318461088 -235.318461088 Force two-norm initial, final = 0.892852 2.73235e-06 Force max component initial, final = 0.842113 1.61856e-06 Final line search alpha, max atom move = 1 1.61856e-06 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26902 | 0.26902 | 0.26902 | 0.0 | 54.04 Neigh | 0.14768 | 0.14768 | 0.14768 | 0.0 | 29.66 Comm | 0.027969 | 0.027969 | 0.027969 | 0.0 | 5.62 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.18 Other | | 0.05215 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 702 Dangerous builds = 615 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934084 -235.37192 -235.37192 -124.51706 -36.784941 -54.621427 -282.14483 -235.37192 0 934100 -235.37275 -235.37275 78.334926 64.088331 54.937418 115.97903 -235.37275 0 934200 -235.37402 -235.37402 -11.478919 -12.683565 -14.249774 -7.5034178 -235.37402 0 934300 -235.37416 -235.37416 -1.612085 -0.17417964 1.2182293 -5.8803045 -235.37416 0 934400 -235.37434 -235.37434 0.39787229 -0.76775178 2.0649051 -0.10353643 -235.37434 0 934500 -235.37436 -235.37436 6.4449954 7.1782235 4.9248361 7.2319267 -235.37436 0 934600 -235.37437 -235.37437 0.04324133 -0.016772905 -0.0047049552 0.15120185 -235.37437 0 934700 -235.37437 -235.37437 -0.023327943 -0.19149704 0.050371741 0.071141472 -235.37437 0 934800 -235.37437 -235.37437 -0.18577986 -0.22833814 -0.19861276 -0.13038867 -235.37437 0 934883 -235.37437 -235.37437 -0.00069994066 0.00026144725 -0.00046963333 -0.0018916359 -235.37437 0 Loop time of 0.388817 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.371924882 -235.374365948 -235.374365948 Force two-norm initial, final = 0.630869 6.02329e-06 Force max component initial, final = 0.605082 4.05834e-06 Final line search alpha, max atom move = 1 4.05834e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21533 | 0.21533 | 0.21533 | 0.0 | 55.38 Neigh | 0.10881 | 0.10881 | 0.10881 | 0.0 | 27.98 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 5.54 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.18 Other | | 0.04231 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 490 Dangerous builds = 424 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934883 -235.41472 -235.41472 -116.50492 -79.11896 -34.241329 -236.15447 -235.41472 0 934900 -235.4154 -235.4154 -42.675714 -38.206931 -36.073348 -53.746864 -235.4154 0 935000 -235.41627 -235.41627 -9.3996563 -17.0431 -23.890401 12.734532 -235.41627 0 935100 -235.41639 -235.41639 0.60663918 1.5023862 2.3151763 -1.9976449 -235.41639 0 935200 -235.41653 -235.41653 -2.4984212 -1.1292605 -8.0013135 1.6353104 -235.41653 0 935300 -235.41655 -235.41655 -0.75667978 -0.60946883 -0.85237806 -0.80819246 -235.41655 0 935400 -235.41655 -235.41655 -0.10791019 -0.024145129 -0.045407712 -0.25417773 -235.41655 0 935500 -235.41655 -235.41655 -0.038598952 0.0080443594 -0.060128656 -0.063712559 -235.41655 0 935600 -235.41655 -235.41655 -0.014885877 -0.018239459 -0.023983315 -0.0024348584 -235.41655 0 935700 -235.41655 -235.41655 -0.004334314 -0.039235922 0.0014982018 0.024734778 -235.41655 0 935738 -235.41655 -235.41655 -0.0018917305 -0.0034108082 -0.0039979247 0.0017335415 -235.41655 0 Loop time of 0.409837 on 1 procs for 855 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.414722503 -235.41654942 -235.41654942 Force two-norm initial, final = 0.546699 1.82122e-05 Force max component initial, final = 0.506347 8.56798e-06 Final line search alpha, max atom move = 1 8.56798e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23214 | 0.23214 | 0.23214 | 0.0 | 56.64 Neigh | 0.10833 | 0.10833 | 0.10833 | 0.0 | 26.43 Comm | 0.022387 | 0.022387 | 0.022387 | 0.0 | 5.46 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.04 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.17 Other | | 0.04612 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 514 Dangerous builds = 456 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935738 -235.44403 -235.44403 -82.380488 -66.700702 1.1858456 -181.62661 -235.44403 0 935800 -235.44554 -235.44554 13.978294 20.20316 24.479022 -2.7473015 -235.44554 0 935900 -235.44561 -235.44561 -0.24623144 -0.46530433 -0.14451136 -0.12887864 -235.44561 0 936000 -235.44562 -235.44562 0.12026833 0.54205047 -0.21966934 0.038423856 -235.44562 0 936100 -235.44562 -235.44562 0.01811171 0.02210122 -0.001703875 0.033937786 -235.44562 0 936200 -235.44562 -235.44562 -0.0048289438 -0.0028099761 -0.0048166148 -0.0068602404 -235.44562 0 936283 -235.44562 -235.44562 -0.0015488205 -0.00054521546 -0.0040415124 -5.9733515e-05 -235.44562 0 Loop time of 0.201792 on 1 procs for 545 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444033988 -235.445616513 -235.445616513 Force two-norm initial, final = 0.422601 9.74881e-06 Force max component initial, final = 0.389354 8.65932e-06 Final line search alpha, max atom move = 1 8.65932e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13633 | 0.13633 | 0.13633 | 0.0 | 67.56 Neigh | 0.029423 | 0.029423 | 0.029423 | 0.0 | 14.58 Comm | 0.009943 | 0.009943 | 0.009943 | 0.0 | 4.93 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.04 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.21 Other | | 0.02559 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 148 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 : 936283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936283 -235.46226 -235.46226 -65.173392 -54.999298 12.542426 -153.0633 -235.46226 0 936300 -235.46382 -235.46382 -4.0426312 -3.6506734 -8.8882705 0.41105034 -235.46382 0 936400 -235.46404 -235.46404 0.72997208 -6.3688292 3.2053005 5.3534449 -235.46404 0 936500 -235.46404 -235.46404 0.13744895 0.23076444 0.020183516 0.16139888 -235.46404 0 936600 -235.46404 -235.46404 0.026511896 0.023481917 0.024601037 0.031452733 -235.46404 0 936700 -235.46404 -235.46404 -0.016593398 0.018461996 -0.069677485 0.0014352968 -235.46404 0 936800 -235.46404 -235.46404 0.018335132 0.031001653 0.012395345 0.011608398 -235.46404 0 936900 -235.46404 -235.46404 0.0062143304 0.0030323949 0.010789346 0.0048212507 -235.46404 0 936943 -235.46404 -235.46404 -0.002323167 -0.0042025059 -0.0066085303 0.0038415351 -235.46404 0 Loop time of 0.256445 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462259758 -235.464043424 -235.464043424 Force two-norm initial, final = 0.35811 1.88148e-05 Force max component initial, final = 0.328078 1.41575e-05 Final line search alpha, max atom move = 1 1.41575e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18 | 0.18 | 0.18 | 0.0 | 70.19 Neigh | 0.027968 | 0.027968 | 0.027968 | 0.0 | 10.91 Comm | 0.012601 | 0.012601 | 0.012601 | 0.0 | 4.91 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.23 Other | | 0.03516 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 112 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936943 -235.4732 -235.4732 -51.849859 -43.051265 14.042374 -126.54069 -235.4732 0 937000 -235.47504 -235.47504 17.687953 11.604779 24.089927 17.369153 -235.47504 0 937100 -235.47512 -235.47512 -0.35399622 0.18269203 -0.086114308 -1.1585664 -235.47512 0 937200 -235.47513 -235.47513 -0.021137594 -0.073246517 0.11901181 -0.10917807 -235.47513 0 937300 -235.47513 -235.47513 -0.0059859223 0.0010727402 -0.010264207 -0.0087663003 -235.47513 0 937400 -235.47513 -235.47513 -0.022033947 -0.017302361 -0.024079838 -0.024719643 -235.47513 0 937500 -235.47513 -235.47513 0.00033097171 0.00029339568 0.00040188755 0.00029763189 -235.47513 0 937600 -235.47513 -235.47513 -7.3436026e-06 -8.7966504e-06 -7.0416102e-06 -6.1925471e-06 -235.47513 0 937679 -235.47513 -235.47513 1.8065322e-10 -9.8448846e-11 1.1953581e-09 -5.5494962e-10 -235.47513 0 Loop time of 0.274001 on 1 procs for 736 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473203005 -235.47512733 -235.47512733 Force two-norm initial, final = 0.296393 7.09226e-12 Force max component initial, final = 0.271199 2.56056e-12 Final line search alpha, max atom move = 1 2.56056e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18828 | 0.18828 | 0.18828 | 0.0 | 68.72 Neigh | 0.036301 | 0.036301 | 0.036301 | 0.0 | 13.25 Comm | 0.013368 | 0.013368 | 0.013368 | 0.0 | 4.88 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.21 Other | | 0.03535 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 161 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937679 -235.47899 -235.47899 -27.219969 -31.553312 17.476989 -67.583584 -235.47899 0 937700 -235.4795 -235.4795 0.91904745 1.5970889 0.96441332 0.19564009 -235.4795 0 937800 -235.47962 -235.47962 1.0352544 2.3848116 0.088500391 0.63245121 -235.47962 0 937900 -235.47962 -235.47962 -0.088592066 -0.090569315 0.00034374917 -0.17555063 -235.47962 0 938000 -235.47962 -235.47962 0.0090019202 0.0027994774 0.061226573 -0.03702029 -235.47962 0 938100 -235.47962 -235.47962 0.0014175547 0.012108105 -0.0036503024 -0.0042051389 -235.47962 0 938200 -235.47962 -235.47962 -0.0019010846 0.0037041385 -0.0049438961 -0.0044634962 -235.47962 0 938260 -235.47962 -235.47962 0.0030472117 0.0028081851 0.0033924054 0.0029410447 -235.47962 0 Loop time of 0.229806 on 1 procs for 581 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 = -235.47899285 -235.479621514 -235.479621514 Force two-norm initial, final = 0.168735 1.18028e-05 Force max component initial, final = 0.144825 7.26667e-06 Final line search alpha, max atom move = 1 7.26667e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16468 | 0.16468 | 0.16468 | 0.0 | 71.66 Neigh | 0.022097 | 0.022097 | 0.022097 | 0.0 | 9.62 Comm | 0.010881 | 0.010881 | 0.010881 | 0.0 | 4.73 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.22 Other | | 0.03154 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8450 ave 8450 max 8450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8450 Ave neighs/atom = 72.8448 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938260 -235.47757 -235.47757 11.793944 -20.46383 22.132152 33.71351 -235.47757 0 938300 -235.47772 -235.47772 0.36148722 0.28869653 0.33130187 0.46446324 -235.47772 0 938400 -235.47773 -235.47773 0.051688204 -0.009536543 0.074139771 0.090461385 -235.47773 0 938500 -235.47773 -235.47773 0.00077921351 0.032039184 0.0020636247 -0.031765168 -235.47773 0 938600 -235.47773 -235.47773 -0.0022789666 0.0036560053 -0.020815586 0.010322681 -235.47773 0 938700 -235.47773 -235.47773 -0.00012795096 0.00050651839 0.00061449954 -0.0015048708 -235.47773 0 938800 -235.47773 -235.47773 0.0016137711 0.0015733794 0.0015791143 0.0016888196 -235.47773 0 938851 -235.47773 -235.47773 -1.6813205e-05 -2.3176684e-05 -2.1850847e-05 -5.4120837e-06 -235.47773 0 Loop time of 0.186992 on 1 procs for 591 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477574812 -235.477725551 -235.477725551 Force two-norm initial, final = 0.0991736 7.35269e-08 Force max component initial, final = 0.0722392 4.96737e-08 Final line search alpha, max atom move = 1 4.96737e-08 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14637 | 0.14637 | 0.14637 | 0.0 | 78.27 Neigh | 0.0044007 | 0.0044007 | 0.0044007 | 0.0 | 2.35 Comm | 0.008266 | 0.008266 | 0.008266 | 0.0 | 4.42 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.05 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.25 Other | | 0.0274 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 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 : 938851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938851 -235.47208 -235.47208 7.9980497 -36.3549 6.6707938 53.678255 -235.47208 0 938900 -235.4725 -235.4725 3.184856 4.2188586 4.8618353 0.47387406 -235.4725 0 939000 -235.47251 -235.47251 0.070709271 0.068456357 -0.024313291 0.16798475 -235.47251 0 939100 -235.47251 -235.47251 0.009106896 -0.00013521175 0.013040114 0.014415786 -235.47251 0 939200 -235.47251 -235.47251 0.010560581 0.0085202001 0.0088589354 0.014302607 -235.47251 0 939300 -235.47251 -235.47251 0.0037608368 0.0010636264 0.0043334201 0.0058854638 -235.47251 0 939316 -235.47251 -235.47251 7.9875072e-05 0.00012558131 0.00020879103 -9.4747126e-05 -235.47251 0 Loop time of 0.170878 on 1 procs for 465 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472075609 -235.472510083 -235.472510083 Force two-norm initial, final = 0.145626 1.19188e-06 Force max component initial, final = 0.115022 4.47396e-07 Final line search alpha, max atom move = 1 4.47396e-07 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1265 | 0.1265 | 0.1265 | 0.0 | 74.03 Neigh | 0.011645 | 0.011645 | 0.011645 | 0.0 | 6.81 Comm | 0.007895 | 0.007895 | 0.007895 | 0.0 | 4.62 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.05 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.25 Other | | 0.02432 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8213 ave 8213 max 8213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8213 Ave neighs/atom = 70.8017 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939316 -235.46229 -235.46229 -34.31339 -88.35567 -13.056512 -1.5279898 -235.46229 0 939400 -235.4624 -235.4624 -1.7758478 -5.2697761 -4.0624655 4.0046984 -235.4624 0 939500 -235.46242 -235.46242 -0.45858161 -0.32001832 -0.50049098 -0.55523552 -235.46242 0 939600 -235.46242 -235.46242 0.0012056814 -0.03658608 0.0052941515 0.034908973 -235.46242 0 939680 -235.46242 -235.46242 0.0096947219 0.010460151 0.0032046829 0.015419332 -235.46242 0 Loop time of 0.18414 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 = -235.462288865 -235.462417302 -235.462417302 Force two-norm initial, final = 0.192667 4.10407e-05 Force max component initial, final = 0.189328 3.30321e-05 Final line search alpha, max atom move = 1 3.30321e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10461 | 0.10461 | 0.10461 | 0.0 | 56.81 Neigh | 0.048435 | 0.048435 | 0.048435 | 0.0 | 26.30 Comm | 0.009938 | 0.009938 | 0.009938 | 0.0 | 5.40 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.03 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.18 Other | | 0.02078 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 202 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 : 939680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939680 -235.44417 -235.44417 -73.214813 -140.87724 -29.616789 -49.150413 -235.44417 0 939700 -235.44426 -235.44426 -4.6110518 -3.9709958 -4.237816 -5.6243438 -235.44426 0 939800 -235.4443 -235.4443 0.32417989 0.34496758 0.30277961 0.32479249 -235.4443 0 939900 -235.4443 -235.4443 0.052284196 -1.7934695e-05 0.084995283 0.071875241 -235.4443 0 940000 -235.4443 -235.4443 0.096340967 0.28479094 0.026665723 -0.02243376 -235.4443 0 940100 -235.4443 -235.4443 0.0012629175 0.0014692083 0.0025955142 -0.00027596987 -235.4443 0 940115 -235.4443 -235.4443 -0.0069890416 -0.0067331094 -0.0081928613 -0.006041154 -235.4443 0 Loop time of 0.165079 on 1 procs for 435 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 = -235.444169877 -235.444299166 -235.444299166 Force two-norm initial, final = 0.326095 2.73521e-05 Force max component initial, final = 0.301841 1.75452e-05 Final line search alpha, max atom move = 1 1.75452e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12006 | 0.12006 | 0.12006 | 0.0 | 72.73 Neigh | 0.01344 | 0.01344 | 0.01344 | 0.0 | 8.14 Comm | 0.0077012 | 0.0077012 | 0.0077012 | 0.0 | 4.67 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.05 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.22 Other | | 0.02343 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 62 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 : 940115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940115 -235.41698 -235.41698 -90.087637 -164.66948 -43.518382 -62.075044 -235.41698 0 940200 -235.41715 -235.41715 2.4042665 6.4966082 1.7093498 -0.99315846 -235.41715 0 940300 -235.41715 -235.41715 -0.15852147 -0.23868951 0.037201831 -0.27407675 -235.41715 0 940400 -235.41715 -235.41715 0.013060977 -0.24119681 0.079356134 0.20102361 -235.41715 0 940500 -235.41715 -235.41715 0.044310637 0.0464706 -0.0020328844 0.088494196 -235.41715 0 940600 -235.41715 -235.41715 0.0066725379 0.016914243 0.014656981 -0.01155361 -235.41715 0 940700 -235.41715 -235.41715 0.00081269363 -0.00041997747 -0.0039127887 0.0067708471 -235.41715 0 940800 -235.41715 -235.41715 0.00012879653 1.7993473e-05 0.00034149703 2.6899078e-05 -235.41715 0 940821 -235.41715 -235.41715 1.964051e-07 -2.8113117e-06 5.3273425e-06 -1.9268155e-06 -235.41715 0 Loop time of 0.24574 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.416978925 -235.417151329 -235.417151329 Force two-norm initial, final = 0.388551 4.35766e-07 Force max component initial, final = 0.352758 1.25691e-07 Final line search alpha, max atom move = 0.5 6.28457e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19012 | 0.19012 | 0.19012 | 0.0 | 77.37 Neigh | 0.0076892 | 0.0076892 | 0.0076892 | 0.0 | 3.13 Comm | 0.010957 | 0.010957 | 0.010957 | 0.0 | 4.46 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.05 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.23 Other | | 0.03627 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 940821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940821 -235.38353 -235.38353 -70.087213 -134.01257 -49.342963 -26.906102 -235.38353 0 940900 -235.38372 -235.38372 4.5087405 5.1041316 3.2810583 5.1410316 -235.38372 0 941000 -235.38372 -235.38372 -0.17001626 -0.53285019 0.022518281 0.0002831249 -235.38372 0 941100 -235.38372 -235.38372 -0.072321026 -0.058729775 0.062879102 -0.2211124 -235.38372 0 941200 -235.38372 -235.38372 0.021717062 -0.04533771 0.027010855 0.08347804 -235.38372 0 941300 -235.38372 -235.38372 -0.0044760236 -0.0078535401 -0.033069293 0.027494763 -235.38372 0 941400 -235.38372 -235.38372 -0.00010079373 -0.0017393741 -0.0013615661 0.002798559 -235.38372 0 941460 -235.38372 -235.38372 -0.00080646233 -0.00092294195 -0.0014680118 -2.8433219e-05 -235.38372 0 Loop time of 0.229121 on 1 procs for 639 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 = -235.383529153 -235.383721257 -235.383721257 Force two-norm initial, final = 0.312484 4.18238e-06 Force max component initial, final = 0.287026 3.14325e-06 Final line search alpha, max atom move = 1 3.14325e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17353 | 0.17353 | 0.17353 | 0.0 | 75.74 Neigh | 0.010893 | 0.010893 | 0.010893 | 0.0 | 4.75 Comm | 0.010489 | 0.010489 | 0.010489 | 0.0 | 4.58 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.05 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.24 Other | | 0.03355 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 941460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941460 -235.35118 -235.35118 -13.943528 -41.558471 -47.451346 47.179233 -235.35118 0 941500 -235.3519 -235.3519 -3.1080724 -0.20901098 -2.1248695 -6.9903366 -235.3519 0 941600 -235.35192 -235.35192 0.81213153 0.12839159 2.1678462 0.14015682 -235.35192 0 941700 -235.35192 -235.35192 0.098772208 0.03376605 0.11839808 0.14415249 -235.35192 0 941800 -235.35192 -235.35192 0.00031811563 -0.042382716 0.037994037 0.0053430256 -235.35192 0 941900 -235.35192 -235.35192 1.3718311e-05 8.074922e-05 -5.149775e-05 1.1903462e-05 -235.35192 0 942000 -235.35192 -235.35192 2.2678456e-06 3.7755481e-06 1.0975333e-06 1.9304553e-06 -235.35192 0 942071 -235.35192 -235.35192 1.2420435e-07 1.1736976e-07 1.1014587e-08 2.4422869e-07 -235.35192 0 Loop time of 0.237582 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 = -235.351179975 -235.351924594 -235.351924594 Force two-norm initial, final = 0.17967 5.81402e-10 Force max component initial, final = 0.101614 5.22846e-10 Final line search alpha, max atom move = 1 5.22846e-10 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16765 | 0.16765 | 0.16765 | 0.0 | 70.57 Neigh | 0.026143 | 0.026143 | 0.026143 | 0.0 | 11.00 Comm | 0.011072 | 0.011072 | 0.011072 | 0.0 | 4.66 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.22 Other | | 0.03209 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 100 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 : 942071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942071 -235.33297 -235.33297 36.525088 53.108863 -40.41669 96.883091 -235.33297 0 942100 -235.3344 -235.3344 -15.570429 -29.200479 -21.384563 3.8737559 -235.3344 0 942200 -235.33464 -235.33464 -5.5390595 -3.2158852 -4.4819324 -8.9193609 -235.33464 0 942300 -235.3347 -235.3347 0.1002907 -0.0382233 1.3061529 -0.96705749 -235.3347 0 942400 -235.33471 -235.33471 -0.066608305 0.075548773 -0.016516879 -0.25885681 -235.33471 0 942500 -235.33471 -235.33471 0.083432235 0.034222596 0.10365812 0.11241599 -235.33471 0 942600 -235.33471 -235.33471 0.067454668 0.032983084 0.040690614 0.12869031 -235.33471 0 942700 -235.33471 -235.33471 0.027711797 0.021415877 0.051785563 0.0099339507 -235.33471 0 942800 -235.33471 -235.33471 0.0017461231 -0.037008015 -0.00081859175 0.043064976 -235.33471 0 942900 -235.33471 -235.33471 -0.0012714469 -0.002476014 -0.00025481527 -0.0010835114 -235.33471 0 942911 -235.33471 -235.33471 0.016736356 0.018760625 0.016760183 0.01468826 -235.33471 0 Loop time of 0.342456 on 1 procs for 840 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 = -235.332969109 -235.334705626 -235.334705626 Force two-norm initial, final = 0.262593 6.27374e-05 Force max component initial, final = 0.207466 4.01503e-05 Final line search alpha, max atom move = 1 4.01503e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22508 | 0.22508 | 0.22508 | 0.0 | 65.73 Neigh | 0.056844 | 0.056844 | 0.056844 | 0.0 | 16.60 Comm | 0.016938 | 0.016938 | 0.016938 | 0.0 | 4.95 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.05 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.21 Other | | 0.04269 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 284 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942911 -235.33878 -235.33878 -23.769733 -37.391945 12.310653 -46.227908 -235.33878 0 943000 -235.33902 -235.33902 -6.7599625 -5.2234298 -6.0523301 -9.0041276 -235.33902 0 943100 -235.33909 -235.33909 -0.96970956 -1.2665597 -1.1222828 -0.52028627 -235.33909 0 943200 -235.3391 -235.3391 0.12860559 0.036441946 0.06546911 0.28390571 -235.3391 0 943300 -235.3391 -235.3391 0.0085961147 -0.0040273026 0.020017403 0.009798244 -235.3391 0 943400 -235.3391 -235.3391 -0.008865683 -0.0093528967 -0.0077036169 -0.0095405355 -235.3391 0 943474 -235.3391 -235.3391 -6.7148546e-06 2.4176548e-05 1.8676894e-05 -6.2998006e-05 -235.3391 0 Loop time of 0.260787 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 = -235.338782009 -235.339097884 -235.339097884 Force two-norm initial, final = 0.133658 1.53328e-07 Force max component initial, final = 0.0990146 1.34938e-07 Final line search alpha, max atom move = 1 1.34938e-07 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14959 | 0.14959 | 0.14959 | 0.0 | 57.36 Neigh | 0.067621 | 0.067621 | 0.067621 | 0.0 | 25.93 Comm | 0.014179 | 0.014179 | 0.014179 | 0.0 | 5.44 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.18 Other | | 0.02885 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 316 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943474 -235.36187 -235.36187 -40.875183 -53.757988 41.974468 -110.84203 -235.36187 0 943500 -235.36365 -235.36365 -2.0453349 -0.77089705 -1.4582977 -3.90681 -235.36365 0 943600 -235.36373 -235.36373 1.5164816 4.0187879 -1.7308765 2.2615335 -235.36373 0 943700 -235.36375 -235.36375 0.20774742 0.81111038 -0.1679649 -0.01990323 -235.36375 0 943800 -235.36375 -235.36375 0.030806123 0.05054492 0.036239555 0.0056338925 -235.36375 0 943900 -235.36375 -235.36375 -0.001100387 8.6250105e-05 0.0020172856 -0.0054046967 -235.36375 0 944000 -235.36375 -235.36375 0.0060134583 0.004274506 0.0033239544 0.010441914 -235.36375 0 944100 -235.36375 -235.36375 -0.00076506579 -0.0008173834 -0.00063092021 -0.00084689376 -235.36375 0 944104 -235.36375 -235.36375 -1.0791365e-05 0.00025410676 -9.9513867e-05 -0.00018696699 -235.36375 0 Loop time of 0.242687 on 1 procs for 630 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.361874408 -235.363751973 -235.363751973 Force two-norm initial, final = 0.292544 7.15538e-07 Force max component initial, final = 0.237385 5.44466e-07 Final line search alpha, max atom move = 1 5.44466e-07 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16789 | 0.16789 | 0.16789 | 0.0 | 69.18 Neigh | 0.030579 | 0.030579 | 0.030579 | 0.0 | 12.60 Comm | 0.011885 | 0.011885 | 0.011885 | 0.0 | 4.90 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.05 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.22 Other | | 0.03169 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 151 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944104 -235.39712 -235.39712 30.493684 71.1918 44.542894 -24.253643 -235.39712 0 944200 -235.39755 -235.39755 0.15438121 0.081410206 0.09756169 0.28417173 -235.39755 0 944300 -235.39755 -235.39755 -0.011544065 -0.024972152 -0.085664034 0.076003992 -235.39755 0 944400 -235.39755 -235.39755 -0.0056769748 -0.054112418 0.013585689 0.023495805 -235.39755 0 944500 -235.39755 -235.39755 -1.3620295e-05 0.00032276754 -0.00021532742 -0.00014830101 -235.39755 0 944600 -235.39755 -235.39755 4.1622355e-07 5.3294979e-08 1.972953e-06 -7.7757734e-07 -235.39755 0 944700 -235.39755 -235.39755 -2.4415956e-08 1.0196038e-09 -3.0357622e-08 -4.3909851e-08 -235.39755 0 944780 -235.39755 -235.39755 -1.4174587e-09 -2.2304579e-09 -6.7845916e-10 -1.343459e-09 -235.39755 0 Loop time of 0.260728 on 1 procs for 676 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 = -235.397121925 -235.397549538 -235.397549538 Force two-norm initial, final = 0.193778 7.06638e-12 Force max component initial, final = 0.152448 4.77581e-12 Final line search alpha, max atom move = 1 4.77581e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20505 | 0.20505 | 0.20505 | 0.0 | 78.64 Neigh | 0.0036941 | 0.0036941 | 0.0036941 | 0.0 | 1.42 Comm | 0.011358 | 0.011358 | 0.011358 | 0.0 | 4.36 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.05 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.26 Other | | 0.03982 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944780 -235.42893 -235.42893 83.404663 153.67573 48.758294 47.779968 -235.42893 0 944800 -235.42908 -235.42908 3.6874882 3.3881357 2.2683261 5.4060027 -235.42908 0 944900 -235.4291 -235.4291 -0.036859066 -0.0075682189 -0.015953021 -0.087055958 -235.4291 0 945000 -235.4291 -235.4291 -0.17052125 -0.091827075 -0.25158044 -0.16815623 -235.4291 0 945100 -235.4291 -235.4291 -0.0032246152 -0.0064071211 -2.800798e-05 -0.0032387167 -235.4291 0 945200 -235.4291 -235.4291 -6.7351292e-06 0.00011852064 -5.7693784e-05 -8.1032247e-05 -235.4291 0 945300 -235.4291 -235.4291 -2.3134152e-06 -1.0873122e-05 -1.1429209e-05 1.5362085e-05 -235.4291 0 945315 -235.4291 -235.4291 6.086405e-08 2.6149877e-08 7.8621863e-07 -6.2977636e-07 -235.4291 0 Loop time of 0.184566 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.428933486 -235.429098363 -235.429098363 Force two-norm initial, final = 0.36057 7.05601e-09 Force max component initial, final = 0.329104 1.68446e-09 Final line search alpha, max atom move = 1 1.68446e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13861 | 0.13861 | 0.13861 | 0.0 | 75.10 Neigh | 0.010498 | 0.010498 | 0.010498 | 0.0 | 5.69 Comm | 0.0085239 | 0.0085239 | 0.0085239 | 0.0 | 4.62 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.05 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.24 Other | | 0.02639 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945315 -235.45255 -235.45255 85.276595 158.69357 36.866691 60.269526 -235.45255 0 945400 -235.45271 -235.45271 -4.7552438 -1.9623508 -6.4067778 -5.8966027 -235.45271 0 945500 -235.45271 -235.45271 -0.62946858 -0.51874738 -0.59926622 -0.77039215 -235.45271 0 945600 -235.45271 -235.45271 -0.0060468337 -0.016615719 -0.0082717233 0.0067469408 -235.45271 0 945700 -235.45271 -235.45271 0.00035315791 -0.0011428556 0.0010385465 0.0011637829 -235.45271 0 945800 -235.45271 -235.45271 9.7920115e-06 9.4538913e-05 -3.3870631e-05 -3.1292248e-05 -235.45271 0 945900 -235.45271 -235.45271 -2.0895655e-06 -3.1703537e-06 -1.6262849e-06 -1.4720579e-06 -235.45271 0 946000 -235.45271 -235.45271 8.8342451e-08 7.8209754e-08 9.034625e-08 9.647135e-08 -235.45271 0 946089 -235.45271 -235.45271 -1.4661554e-07 -1.5782377e-07 -1.198421e-07 -1.6218076e-07 -235.45271 0 Loop time of 0.243786 on 1 procs for 774 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452546632 -235.452709165 -235.452709165 Force two-norm initial, final = 0.372247 5.48781e-10 Force max component initial, final = 0.339915 3.47493e-10 Final line search alpha, max atom move = 1 3.47493e-10 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18948 | 0.18948 | 0.18948 | 0.0 | 77.72 Neigh | 0.0073574 | 0.0073574 | 0.0073574 | 0.0 | 3.02 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 4.45 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.25 Other | | 0.03538 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 946089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946089 -235.46721 -235.46721 59.140815 120.73252 22.786103 33.903817 -235.46721 0 946100 -235.46728 -235.46728 -5.7547903 -5.8086775 -6.1427155 -5.3129777 -235.46728 0 946200 -235.46731 -235.46731 0.060673171 0.10437453 -0.022792558 0.10043754 -235.46731 0 946300 -235.46731 -235.46731 0.15215729 0.13092015 0.27926063 0.046291103 -235.46731 0 946400 -235.46731 -235.46731 0.022951296 0.011750568 0.028271295 0.028832026 -235.46731 0 946500 -235.46731 -235.46731 0.010026 0.012527456 0.0092654682 0.0082850767 -235.46731 0 946600 -235.46731 -235.46731 0.0052375171 0.020286085 0.0080806348 -0.012654168 -235.46731 0 946700 -235.46731 -235.46731 -0.00055376073 -0.0017288565 -0.00092720099 0.00099477535 -235.46731 0 946736 -235.46731 -235.46731 -0.00013873736 -8.9397912e-05 -8.1364613e-06 -0.0003186777 -235.46731 0 Loop time of 0.235416 on 1 procs for 647 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467205118 -235.467308785 -235.467308785 Force two-norm initial, final = 0.27332 1.4508e-06 Force max component initial, final = 0.258655 6.8291e-07 Final line search alpha, max atom move = 1 6.8291e-07 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17812 | 0.17812 | 0.17812 | 0.0 | 75.66 Neigh | 0.01129 | 0.01129 | 0.01129 | 0.0 | 4.80 Comm | 0.010648 | 0.010648 | 0.010648 | 0.0 | 4.52 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.05 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.24 Other | | 0.03467 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946736 -235.47484 -235.47484 21.751209 66.994276 8.7209105 -10.461559 -235.47484 0 946800 -235.47502 -235.47502 -0.015322611 -0.010183345 0.12463722 -0.1604217 -235.47502 0 946900 -235.47502 -235.47502 0.0080177448 -0.0657589 0.01603369 0.073778445 -235.47502 0 947000 -235.47502 -235.47502 0.054504079 0.10242744 0.086670345 -0.025585552 -235.47502 0 947100 -235.47502 -235.47502 -0.065681835 -0.056846934 -0.080239612 -0.059958959 -235.47502 0 947200 -235.47502 -235.47502 0.00021320759 0.0011549068 0.0025896552 -0.0031049392 -235.47502 0 947300 -235.47502 -235.47502 -1.9145e-05 -0.00029801505 7.1539401e-05 0.00016904065 -235.47502 0 947400 -235.47502 -235.47502 7.2318251e-06 6.1137085e-06 -7.407234e-06 2.2989001e-05 -235.47502 0 947418 -235.47502 -235.47502 6.6964362e-06 3.0060326e-06 1.7109198e-06 1.5372356e-05 -235.47502 0 Loop time of 0.203639 on 1 procs for 682 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474840217 -235.47501572 -235.47501572 Force two-norm initial, final = 0.148454 3.41941e-08 Force max component initial, final = 0.143548 3.29466e-08 Final line search alpha, max atom move = 1 3.29466e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15789 | 0.15789 | 0.15789 | 0.0 | 77.54 Neigh | 0.0072932 | 0.0072932 | 0.0072932 | 0.0 | 3.58 Comm | 0.0089781 | 0.0089781 | 0.0089781 | 0.0 | 4.41 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.05 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.25 Other | | 0.02887 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947418 -235.47863 -235.47863 -8.8145221 24.127127 -7.4400938 -43.130599 -235.47863 0 947500 -235.479 -235.479 -0.43120482 0.17947563 -0.35771768 -1.1153724 -235.479 0 947600 -235.47901 -235.47901 0.10512357 0.077205545 0.12868143 0.10948373 -235.47901 0 947700 -235.47901 -235.47901 0.0099299328 0.021829568 -0.0031285059 0.011088736 -235.47901 0 947800 -235.47901 -235.47901 -0.22863968 -0.24027344 -0.21024799 -0.23539762 -235.47901 0 947900 -235.47901 -235.47901 -0.0022554019 -0.0019342097 -0.0026407948 -0.0021912012 -235.47901 0 948000 -235.47901 -235.47901 -0.00056172598 0.002801124 -0.0044332387 -5.3063294e-05 -235.47901 0 948005 -235.47901 -235.47901 0.0025018796 -0.0021077079 0.0061324721 0.0034808746 -235.47901 0 Loop time of 0.207572 on 1 procs for 587 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478634196 -235.479008675 -235.479008675 Force two-norm initial, final = 0.111678 1.59049e-05 Force max component initial, final = 0.0924211 1.31403e-05 Final line search alpha, max atom move = 1 1.31403e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15172 | 0.15172 | 0.15172 | 0.0 | 73.09 Neigh | 0.016898 | 0.016898 | 0.016898 | 0.0 | 8.14 Comm | 0.0096366 | 0.0096366 | 0.0096366 | 0.0 | 4.64 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.25 Other | | 0.02872 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 76 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948005 -235.47868 -235.47868 2.249523 24.354845 -23.286146 5.6798694 -235.47868 0 948100 -235.4787 -235.4787 0.047373401 0.11627091 0.063553814 -0.037704521 -235.4787 0 948200 -235.4787 -235.4787 0.054163801 0.036323675 0.079524428 0.046643301 -235.4787 0 948300 -235.4787 -235.4787 0.005808257 -0.028198123 0.00029015441 0.045332739 -235.4787 0 948400 -235.4787 -235.4787 0.0036153137 0.0071024745 -0.0086804413 0.012423908 -235.4787 0 948500 -235.4787 -235.4787 0.0061521293 0.0078258434 0.0056671065 0.0049634381 -235.4787 0 948600 -235.4787 -235.4787 9.8679205e-05 0.00028258757 0.00011564545 -0.00010219541 -235.4787 0 948688 -235.4787 -235.4787 3.6885577e-05 1.3026117e-05 0.00015842183 -6.0791218e-05 -235.4787 0 Loop time of 0.234921 on 1 procs for 683 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478681939 -235.478695801 -235.478695801 Force two-norm initial, final = 0.0732964 5.98241e-07 Force max component initial, final = 0.0521866 3.39532e-07 Final line search alpha, max atom move = 1 3.39532e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18712 | 0.18712 | 0.18712 | 0.0 | 79.65 Neigh | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.46 Comm | 0.010187 | 0.010187 | 0.010187 | 0.0 | 4.34 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.05 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.26 Other | | 0.0358 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 4 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 : 948688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948688 -235.46976 -235.46976 50.439773 47.422414 -22.012396 125.9093 -235.46976 0 948700 -235.47115 -235.47115 -4.9998709 -12.094486 -5.9911324 3.0860059 -235.47115 0 948800 -235.47137 -235.47137 1.0546875 -2.4803826 2.9197046 2.7247403 -235.47137 0 948900 -235.47138 -235.47138 -1.363814 -1.5987396 -1.4113115 -1.0813908 -235.47138 0 949000 -235.47138 -235.47138 0.04777559 0.070475439 -0.035513878 0.10836521 -235.47138 0 949100 -235.47138 -235.47138 0.00017377522 0.00052180401 0.00078829211 -0.00078877045 -235.47138 0 949200 -235.47138 -235.47138 -0.00015525665 -0.00044412065 -0.00049652638 0.00047487706 -235.47138 0 949300 -235.47138 -235.47138 0.002014084 0.0022526089 0.0025834144 0.0012062289 -235.47138 0 949400 -235.47138 -235.47138 -1.6420396e-05 3.0382846e-05 4.2342667e-05 -0.0001219867 -235.47138 0 Loop time of 0.245868 on 1 procs for 712 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.469759603 -235.471376824 -235.471376824 Force two-norm initial, final = 0.300876 9.07908e-07 Force max component initial, final = 0.269795 2.61287e-07 Final line search alpha, max atom move = 0.5 1.30644e-07 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17846 | 0.17846 | 0.17846 | 0.0 | 72.58 Neigh | 0.021583 | 0.021583 | 0.021583 | 0.0 | 8.78 Comm | 0.01168 | 0.01168 | 0.01168 | 0.0 | 4.75 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.24 Other | | 0.03345 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 112 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949400 -235.45495 -235.45495 76.140386 55.285606 -16.772927 189.90848 -235.45495 0 949500 -235.45743 -235.45743 -4.6461213 -3.4420908 -2.6966614 -7.7996117 -235.45743 0 949600 -235.45763 -235.45763 0.95281286 0.57972683 -1.1082067 3.3869185 -235.45763 0 949700 -235.45764 -235.45764 -0.28829061 -0.61369526 -0.64565036 0.3944738 -235.45764 0 949800 -235.45764 -235.45764 0.34185452 0.36746132 0.39915873 0.25894349 -235.45764 0 949900 -235.45764 -235.45764 0.0052572441 0.0047254882 0.016151235 -0.0051049911 -235.45764 0 950000 -235.45764 -235.45764 0.042352635 0.037815894 0.06402773 0.02521428 -235.45764 0 950100 -235.45764 -235.45764 0.00097637106 0.0016371599 -0.00054763775 0.001839591 -235.45764 0 950125 -235.45764 -235.45764 0.00022389547 -0.0010665135 0.0035771746 -0.0018389747 -235.45764 0 Loop time of 0.334813 on 1 procs for 725 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.454949567 -235.457643211 -235.457643211 Force two-norm initial, final = 0.438036 1.01753e-05 Force max component initial, final = 0.406976 7.66987e-06 Final line search alpha, max atom move = 1 7.66987e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20334 | 0.20334 | 0.20334 | 0.0 | 60.73 Neigh | 0.072677 | 0.072677 | 0.072677 | 0.0 | 21.71 Comm | 0.017708 | 0.017708 | 0.017708 | 0.0 | 5.29 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.20 Other | | 0.04031 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 321 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950125 -235.43316 -235.43316 84.762866 61.085868 -12.653814 205.85655 -235.43316 0 950200 -235.43528 -235.43528 0.35909549 0.25244855 1.1654293 -0.3405914 -235.43528 0 950300 -235.43531 -235.43531 -0.7683257 -1.7444675 -0.57606065 0.015551031 -235.43531 0 950400 -235.43532 -235.43532 0.087979198 0.086305681 0.10444407 0.073187843 -235.43532 0 950500 -235.43532 -235.43532 -0.018477029 -0.0072701812 -0.0195358 -0.028625105 -235.43532 0 950532 -235.43532 -235.43532 0.00047466066 0.0015197065 -0.0045931454 0.0044974209 -235.43532 0 Loop time of 0.171689 on 1 procs for 407 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.433158446 -235.435315995 -235.435315995 Force two-norm initial, final = 0.472647 1.42476e-05 Force max component initial, final = 0.441206 9.84948e-06 Final line search alpha, max atom move = 1 9.84948e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10737 | 0.10737 | 0.10737 | 0.0 | 62.54 Neigh | 0.03385 | 0.03385 | 0.03385 | 0.0 | 19.72 Comm | 0.0091782 | 0.0091782 | 0.0091782 | 0.0 | 5.35 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.05 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.21 Other | | 0.02085 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 161 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 : 950532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950532 -235.3992 -235.3992 103.62678 71.042383 6.7184841 233.11947 -235.3992 0 950600 -235.40103 -235.40103 9.2959439 17.205135 25.05117 -14.368473 -235.40103 0 950700 -235.40112 -235.40112 1.435925 2.8125279 0.80646724 0.68877979 -235.40112 0 950800 -235.40112 -235.40112 -0.048716748 -0.059186177 0.034652962 -0.12161703 -235.40112 0 950900 -235.40112 -235.40112 0.11195627 0.18488805 0.0092082625 0.14177251 -235.40112 0 951000 -235.40112 -235.40112 0.12678697 0.03047068 0.091260443 0.25862977 -235.40112 0 951100 -235.40112 -235.40112 0.015527672 0.012321932 0.052159838 -0.017898754 -235.40112 0 951200 -235.40112 -235.40112 0.039735547 0.037194205 0.058805385 0.02320705 -235.40112 0 951300 -235.40112 -235.40112 1.202707e-05 -0.00037083792 0.00020989384 0.00019702529 -235.40112 0 951400 -235.40112 -235.40112 1.7185021e-06 -5.0044287e-05 -0.00013707492 0.00019227471 -235.40112 0 951500 -235.40112 -235.40112 0.00014886101 0.00015351587 0.0001270904 0.00016597677 -235.40112 0 951600 -235.40112 -235.40112 4.2942883e-09 3.9408735e-07 -2.8996028e-07 -9.1244201e-08 -235.40112 0 951700 -235.40112 -235.40112 3.0732921e-08 2.0884325e-07 4.4954913e-07 -5.6619361e-07 -235.40112 0 951717 -235.40112 -235.40112 -5.6942585e-07 -6.6723892e-07 -1.3764011e-06 3.3536244e-07 -235.40112 0 Loop time of 0.445347 on 1 procs for 1185 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.399196966 -235.401120515 -235.401120515 Force two-norm initial, final = 0.532676 3.36647e-09 Force max component initial, final = 0.499696 2.95185e-09 Final line search alpha, max atom move = 1 2.95185e-09 Iterations, force evaluations = 1185 2369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32444 | 0.32444 | 0.32444 | 0.0 | 72.85 Neigh | 0.035641 | 0.035641 | 0.035641 | 0.0 | 8.00 Comm | 0.020932 | 0.020932 | 0.020932 | 0.0 | 4.70 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.04 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.23 Other | | 0.06314 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 180 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 : 951717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951717 -235.35108 -235.35108 130.01493 67.024154 41.517832 281.50279 -235.35108 0 951800 -235.35327 -235.35327 4.1906751 7.6481681 -0.89035607 5.8142133 -235.35327 0 951900 -235.3533 -235.3533 -0.63073254 -1.1187983 0.38893279 -1.1623321 -235.3533 0 952000 -235.3533 -235.3533 0.20145531 -0.14210343 0.44640281 0.30006655 -235.3533 0 952100 -235.3533 -235.3533 -0.020751747 0.018154634 0.0024018715 -0.082811747 -235.3533 0 952200 -235.3533 -235.3533 0.0042783978 0.0065808672 0.0052073162 0.0010470101 -235.3533 0 952300 -235.3533 -235.3533 5.1763125e-07 -5.3186965e-06 -3.9453888e-06 1.0816979e-05 -235.3533 0 952400 -235.3533 -235.3533 -5.7398918e-06 -3.4606855e-06 -6.778497e-06 -6.980493e-06 -235.3533 0 952500 -235.3533 -235.3533 4.3293114e-08 1.1759897e-07 5.5118845e-08 -4.2838472e-08 -235.3533 0 952600 -235.3533 -235.3533 -5.2341787e-08 -4.5180218e-08 -3.3592741e-08 -7.8252401e-08 -235.3533 0 952663 -235.3533 -235.3533 1.2409729e-08 1.4139373e-08 9.327701e-09 1.3762111e-08 -235.3533 0 Loop time of 0.325402 on 1 procs for 946 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.351079024 -235.353297823 -235.353297823 Force two-norm initial, final = 0.636473 4.71558e-11 Force max component initial, final = 0.603503 3.03225e-11 Final line search alpha, max atom move = 1 3.03225e-11 Iterations, force evaluations = 946 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23872 | 0.23872 | 0.23872 | 0.0 | 73.36 Neigh | 0.02454 | 0.02454 | 0.02454 | 0.0 | 7.54 Comm | 0.015421 | 0.015421 | 0.015421 | 0.0 | 4.74 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.04 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.22 Other | | 0.04587 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 121 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 : 952663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952663 -235.29001 -235.29001 142.50193 28.101552 64.937295 334.46695 -235.29001 0 952700 -235.29254 -235.29254 -18.441396 -23.117017 -27.099519 -5.1076509 -235.29254 0 952800 -235.29283 -235.29283 -3.236149 -1.2244838 0.1221161 -8.6060793 -235.29283 0 952900 -235.29293 -235.29293 10.765021 8.6697042 7.3780999 16.247258 -235.29293 0 953000 -235.29298 -235.29298 -5.2585621 -6.1809779 -6.9669674 -2.6277411 -235.29298 0 953100 -235.29313 -235.29313 -3.5379108 -3.4654702 -5.7037572 -1.4445048 -235.29313 0 953200 -235.29317 -235.29317 -1.4333779 -1.2693474 -2.4191782 -0.61160799 -235.29317 0 953300 -235.29318 -235.29318 -0.00027404308 0.011100528 0.007784744 -0.019707401 -235.29318 0 953386 -235.29318 -235.29318 -0.0050215469 -0.013827781 -0.0096604228 0.0084235631 -235.29318 0 Loop time of 0.44702 on 1 procs for 723 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.290005642 -235.293175277 -235.293175277 Force two-norm initial, final = 0.744754 4.21845e-05 Force max component initial, final = 0.717202 2.96702e-05 Final line search alpha, max atom move = 1 2.96702e-05 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2079 | 0.2079 | 0.2079 | 0.0 | 46.51 Neigh | 0.16842 | 0.16842 | 0.16842 | 0.0 | 37.68 Comm | 0.027062 | 0.027062 | 0.027062 | 0.0 | 6.05 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.15 Other | | 0.04285 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 735 Dangerous builds = 648 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953386 -235.22521 -235.22521 242.3198 89.782129 148.64725 488.53003 -235.22521 0 953400 -235.23133 -235.23133 -55.036927 2.3786326 -114.33241 -53.157006 -235.23133 0 953500 -235.23248 -235.23248 -2.2901113 -5.110251 -5.9709545 4.2108717 -235.23248 0 953600 -235.23256 -235.23256 -0.024603629 -0.32558198 -0.30173224 0.55350333 -235.23256 0 953700 -235.23257 -235.23257 0.12240919 0.65185072 -0.065152391 -0.21947077 -235.23257 0 953800 -235.23257 -235.23257 -0.00054462081 -0.010891963 -0.0050045443 0.014262645 -235.23257 0 953900 -235.23257 -235.23257 0.0028735241 0.010893884 0.0035391406 -0.0058124525 -235.23257 0 954000 -235.23257 -235.23257 0.0019347692 0.0012388821 0.0015513927 0.0030140329 -235.23257 0 954092 -235.23257 -235.23257 -9.6084354e-08 -2.688726e-06 1.9570207e-06 4.4345225e-07 -235.23257 0 Loop time of 0.288892 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.225214733 -235.232570876 -235.232570876 Force two-norm initial, final = 1.1278 5.794e-08 Force max component initial, final = 1.0478 1.9763e-08 Final line search alpha, max atom move = 0.5 9.88151e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19362 | 0.19362 | 0.19362 | 0.0 | 67.02 Neigh | 0.042692 | 0.042692 | 0.042692 | 0.0 | 14.78 Comm | 0.014416 | 0.014416 | 0.014416 | 0.0 | 4.99 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.04 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.22 Other | | 0.03739 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 193 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 : 954092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954092 -235.17967 -235.17967 363.60086 198.37326 235.6856 656.74372 -235.17967 0 954100 -235.19334 -235.19334 -72.481286 -38.799647 -128.28792 -50.356287 -235.19334 0 954200 -235.1958 -235.1958 52.961522 22.374686 16.900032 119.60985 -235.1958 0 954300 -235.19683 -235.19683 2.5525178 2.4899448 2.6843762 2.4832324 -235.19683 0 954400 -235.19691 -235.19691 -0.27631641 -0.27243438 -0.32814396 -0.22837087 -235.19691 0 954500 -235.19691 -235.19691 -0.058005526 -0.20210583 -0.11919515 0.1472844 -235.19691 0 954600 -235.19709 -235.19709 -5.3866365 -6.3850096 -6.8106873 -2.9642126 -235.19709 0 954700 -235.19713 -235.19713 -1.6162922 0.50945035 0.91799003 -6.2763171 -235.19713 0 954800 -235.19717 -235.19717 8.4122683 5.2188952 4.7043905 15.313519 -235.19717 0 954900 -235.20039 -235.20039 -14.200325 -34.323003 -39.616797 31.338825 -235.20039 0 955000 -235.20069 -235.20069 19.983083 22.831133 24.073018 13.045097 -235.20069 0 955100 -235.20271 -235.20271 -5.4020782 -2.4427012 -1.1350493 -12.628484 -235.20271 0 955200 -235.20302 -235.20302 -1.3636166 -0.65607393 -2.7971124 -0.6376635 -235.20302 0 955300 -235.20308 -235.20308 0.30473694 1.0184801 0.9079285 -1.0121977 -235.20308 0 955400 -235.20308 -235.20308 -0.55752304 -0.31143195 -0.44746476 -0.91367239 -235.20308 0 955500 -235.20308 -235.20308 -0.014316519 -0.0018779746 -0.026104887 -0.014966695 -235.20308 0 955600 -235.20308 -235.20308 -0.060518698 -0.114019 -0.014427588 -0.053109503 -235.20308 0 955700 -235.20308 -235.20308 -0.022312748 -0.017826451 -0.024164457 -0.024947337 -235.20308 0 955703 -235.20308 -235.20308 -0.0033094387 -0.0035117089 -0.0034011616 -0.0030154454 -235.20308 0 Loop time of 0.811258 on 1 procs for 1611 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.179666969 -235.203079577 -235.203079577 Force two-norm initial, final = 1.57727 1.33764e-05 Force max component initial, final = 1.40924 7.54966e-06 Final line search alpha, max atom move = 1 7.54966e-06 Iterations, force evaluations = 1611 3222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41154 | 0.41154 | 0.41154 | 0.0 | 50.73 Neigh | 0.27274 | 0.27274 | 0.27274 | 0.0 | 33.62 Comm | 0.047376 | 0.047376 | 0.047376 | 0.0 | 5.84 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.03 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.16 Other | | 0.07808 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8292 ave 8292 max 8292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8292 Ave neighs/atom = 71.4828 Neighbor list builds = 1361 Dangerous builds = 1209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955703 -235.17105 -235.17105 302.49102 187.28951 227.63394 492.54961 -235.17105 0 955800 -235.1921 -235.1921 22.167075 15.569318 14.646618 36.285288 -235.1921 0 955900 -235.1927 -235.1927 -19.299587 -23.310871 -24.306921 -10.28097 -235.1927 0 956000 -235.19304 -235.19304 -6.2454282 -0.88265694 0.011573392 -17.865201 -235.19304 0 956100 -235.1936 -235.1936 -3.9376139 -4.1917934 -4.2892308 -3.3318175 -235.1936 0 956200 -235.19361 -235.19361 -0.47954831 -0.27681088 -0.6622396 -0.49959445 -235.19361 0 956300 -235.19361 -235.19361 0.074926981 0.11764437 0.030668094 0.076468475 -235.19361 0 956399 -235.19361 -235.19361 0.0051248709 0.007974356 0.0058062531 0.0015940037 -235.19361 0 Loop time of 0.380971 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.171047337 -235.193612781 -235.193612781 Force two-norm initial, final = 1.24332 2.16153e-05 Force max component initial, final = 1.05796 1.7124e-05 Final line search alpha, max atom move = 1 1.7124e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18423 | 0.18423 | 0.18423 | 0.0 | 48.36 Neigh | 0.13778 | 0.13778 | 0.13778 | 0.0 | 36.17 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 5.96 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.15 Other | | 0.03558 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 668 Dangerous builds = 609 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956399 -235.1936 -235.1936 -0.50077471 -0.38619954 -0.45784778 -0.65827682 -235.1936 0 956400 -235.1936 -235.1936 0.021830389 0.11915325 0.060841845 -0.11450393 -235.1936 0 956500 -235.1936 -235.1936 0.0047959748 0.0049867204 0.0057292096 0.0036719942 -235.1936 0 956600 -235.1936 -235.1936 -2.5057069e-06 -5.7400312e-06 -1.1557713e-06 -6.2131831e-07 -235.1936 0 956682 -235.1936 -235.1936 -6.0672296e-07 -5.5598145e-07 -9.4140898e-07 -3.2277845e-07 -235.1936 0 Loop time of 0.119536 on 1 procs for 283 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 = -235.193604758 -235.193604765 -235.193604765 Force two-norm initial, final = 0.00191895 2.49162e-09 Force max component initial, final = 0.00141441 2.02277e-09 Final line search alpha, max atom move = 1 2.02277e-09 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095079 | 0.095079 | 0.095079 | 0.0 | 79.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051262 | 0.0051262 | 0.0051262 | 0.0 | 4.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.04 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.27 Other | | 0.01896 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 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 : 956682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956682 -235.19253 -235.19253 273.51892 192.53537 229.00208 399.0193 -235.19253 0 956700 -235.19415 -235.19415 -14.923202 -38.486978 -40.729216 34.446587 -235.19415 0 956800 -235.19513 -235.19513 -1.1517797 0.19534396 -2.451232 -1.1994511 -235.19513 0 956900 -235.19518 -235.19518 1.620493 1.4727699 0.35545596 3.0332532 -235.19518 0 957000 -235.19518 -235.19518 -0.066794484 0.016186948 -0.25964721 0.043076806 -235.19518 0 957100 -235.19518 -235.19518 0.11444307 0.004417315 0.0100209 0.328891 -235.19518 0 957200 -235.19518 -235.19518 -0.0093943051 0.0066304739 -0.02783 -0.0069833888 -235.19518 0 957300 -235.19518 -235.19518 -0.0013467362 -0.0051548173 0.0021882092 -0.0010736005 -235.19518 0 957400 -235.19518 -235.19518 -0.00080309219 -0.0014783649 -0.00057630873 -0.00035460297 -235.19518 0 957467 -235.19518 -235.19518 -7.9847555e-06 2.4258021e-06 -2.7468277e-06 -2.3633241e-05 -235.19518 0 Loop time of 0.316541 on 1 procs for 785 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192534744 -235.195184696 -235.195184696 Force two-norm initial, final = 1.07686 1.0526e-07 Force max component initial, final = 0.857356 5.07809e-08 Final line search alpha, max atom move = 0.5 2.53904e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21508 | 0.21508 | 0.21508 | 0.0 | 67.95 Neigh | 0.045271 | 0.045271 | 0.045271 | 0.0 | 14.30 Comm | 0.015399 | 0.015399 | 0.015399 | 0.0 | 4.86 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.04 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.19 Other | | 0.04005 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 204 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 : 957467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957467 -235.19551 -235.19551 277.42847 207.98137 232.26225 392.04179 -235.19551 0 957500 -235.19711 -235.19711 -24.919613 -17.305378 -16.99043 -40.46303 -235.19711 0 957600 -235.19781 -235.19781 2.9931983 2.3598787 3.1523429 3.4673733 -235.19781 0 957700 -235.19787 -235.19787 -0.19592768 -0.28695295 -0.42808616 0.12725606 -235.19787 0 957800 -235.19788 -235.19788 0.007799228 -0.079223094 -0.06442866 0.16704944 -235.19788 0 957900 -235.19788 -235.19788 -0.020757986 -0.016239047 -0.049623137 0.0035882257 -235.19788 0 958000 -235.19788 -235.19788 -0.1191761 -0.19515831 -0.089736188 -0.072633814 -235.19788 0 958100 -235.19788 -235.19788 -0.0169025 -0.061461886 -0.035893618 0.046648003 -235.19788 0 958200 -235.19788 -235.19788 -0.0035454266 -0.0037648223 -0.0015742188 -0.0052972386 -235.19788 0 958300 -235.19788 -235.19788 -0.0015319545 -0.0013597744 -0.0024243655 -0.00081172371 -235.19788 0 958384 -235.19788 -235.19788 -0.00017645163 -0.00022597159 -0.00016973509 -0.0001336482 -235.19788 0 Loop time of 0.365216 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 = -235.195513719 -235.197879283 -235.197879283 Force two-norm initial, final = 1.08152 6.89183e-07 Force max component initial, final = 0.842675 4.85911e-07 Final line search alpha, max atom move = 1 4.85911e-07 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2484 | 0.2484 | 0.2484 | 0.0 | 68.01 Neigh | 0.049176 | 0.049176 | 0.049176 | 0.0 | 13.46 Comm | 0.018344 | 0.018344 | 0.018344 | 0.0 | 5.02 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.04 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.21 Other | | 0.04837 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 234 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958384 -235.19917 -235.19917 261.62594 203.8646 219.19894 361.81429 -235.19917 0 958400 -235.20023 -235.20023 197.55999 210.65646 210.27985 171.74366 -235.20023 0 958500 -235.20103 -235.20103 -0.97403009 -0.91334681 -0.61507966 -1.3936638 -235.20103 0 958600 -235.20107 -235.20107 0.0071526197 0.010819508 0.0069639426 0.0036744086 -235.20107 0 958700 -235.20107 -235.20107 -0.010516946 -0.015880502 -0.0059669027 -0.0097034332 -235.20107 0 958800 -235.20107 -235.20107 -0.0022113773 -0.0044140434 0.0036745009 -0.0058945894 -235.20107 0 958900 -235.20107 -235.20107 -0.0035762785 -0.001863236 -0.0053382564 -0.0035273432 -235.20107 0 959000 -235.20107 -235.20107 -7.1157675e-06 -0.00018892632 6.8075768e-05 9.9503249e-05 -235.20107 0 959035 -235.20107 -235.20107 7.7461643e-07 -9.2841078e-06 -0.00018777445 0.00019938241 -235.20107 0 Loop time of 0.270472 on 1 procs for 651 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199167063 -235.201070684 -235.201070684 Force two-norm initial, final = 1.01403 6.13555e-07 Force max component initial, final = 0.777988 4.28777e-07 Final line search alpha, max atom move = 1 4.28777e-07 Iterations, force evaluations = 651 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17948 | 0.17948 | 0.17948 | 0.0 | 66.36 Neigh | 0.041527 | 0.041527 | 0.041527 | 0.0 | 15.35 Comm | 0.013651 | 0.013651 | 0.013651 | 0.0 | 5.05 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.04 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.23 Other | | 0.03509 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 181 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 : 959035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959035 -235.20292 -235.20292 229.07548 183.37955 192.38145 311.46544 -235.20292 0 959100 -235.20411 -235.20411 -2.4001657 -5.6079236 -5.6388114 4.046238 -235.20411 0 959200 -235.20423 -235.20423 -10.538677 -14.475809 -14.24864 -2.8915831 -235.20423 0 959300 -235.20426 -235.20426 -1.9232879 -2.2379916 -1.8603076 -1.6715644 -235.20426 0 959400 -235.20427 -235.20427 0.034856023 0.20403441 -0.027424984 -0.072041358 -235.20427 0 959500 -235.20427 -235.20427 0.025049827 0.042769631 -0.027219625 0.059599475 -235.20427 0 959600 -235.20427 -235.20427 0.00029291544 -0.0022773744 -0.0015531933 0.004709314 -235.20427 0 959700 -235.20427 -235.20427 0.00023808223 -0.0047530135 -0.00036263209 0.0058298923 -235.20427 0 959757 -235.20427 -235.20427 -0.00043304759 0.0021806537 -0.0032255995 -0.00025419705 -235.20427 0 Loop time of 0.310469 on 1 procs for 722 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 = -235.202917954 -235.204267858 -235.204267858 Force two-norm initial, final = 0.884269 8.42468e-06 Force max component initial, final = 0.669956 6.93956e-06 Final line search alpha, max atom move = 1 6.93956e-06 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.184 | 0.184 | 0.184 | 0.0 | 59.27 Neigh | 0.073571 | 0.073571 | 0.073571 | 0.0 | 23.70 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 5.36 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.04 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.20 Other | | 0.0355 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 352 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959757 -235.20627 -235.20627 181.42774 148.32497 153.22741 242.73083 -235.20627 0 959800 -235.20695 -235.20695 9.1011574 7.504475 7.5071433 12.291854 -235.20695 0 959900 -235.20705 -235.20705 -0.5069021 -1.0047392 -1.7152665 1.1992993 -235.20705 0 960000 -235.20706 -235.20706 0.44137923 0.34580791 0.5631452 0.41518459 -235.20706 0 960100 -235.20706 -235.20706 -0.015794283 -0.039941164 -0.041500728 0.034059043 -235.20706 0 960192 -235.20706 -235.20706 -0.0042357228 -0.0087678481 -0.0079161952 0.0039768748 -235.20706 0 Loop time of 0.197449 on 1 procs for 435 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 = -235.206270212 -235.207058739 -235.207058739 Force two-norm initial, final = 0.69785 2.72604e-05 Force max component initial, final = 0.522266 1.88687e-05 Final line search alpha, max atom move = 1 1.88687e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11647 | 0.11647 | 0.11647 | 0.0 | 58.99 Neigh | 0.045349 | 0.045349 | 0.045349 | 0.0 | 22.97 Comm | 0.010438 | 0.010438 | 0.010438 | 0.0 | 5.29 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.04 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.20 Other | | 0.02472 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 206 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 : 960192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960192 -235.20869 -235.20869 119.57331 100.83903 100.33092 157.54997 -235.20869 0 960200 -235.20886 -235.20886 -32.447671 -30.706273 -30.569992 -36.066748 -235.20886 0 960300 -235.20902 -235.20902 0.30071918 1.0577661 0.73438706 -0.88999566 -235.20902 0 960400 -235.20902 -235.20902 -0.050289332 -0.089504687 -0.03825137 -0.023111941 -235.20902 0 960500 -235.20902 -235.20902 0.0087187238 0.01571558 0.03809502 -0.027654429 -235.20902 0 960600 -235.20902 -235.20902 0.00398957 0.0059876957 0.0089024994 -0.0029214851 -235.20902 0 960700 -235.20902 -235.20902 0.00010756174 8.0402541e-05 0.00089735651 -0.00065507382 -235.20902 0 960800 -235.20902 -235.20902 0.00026520087 0.00018066366 0.00039946937 0.00021546956 -235.20902 0 960900 -235.20902 -235.20902 5.4543957e-08 -1.9227164e-06 -1.4755257e-06 3.561874e-06 -235.20902 0 Loop time of 0.22967 on 1 procs for 708 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.208693566 -235.209020937 -235.209020937 Force two-norm initial, final = 0.458529 3.24234e-07 Force max component initial, final = 0.339069 7.41756e-08 Final line search alpha, max atom move = 0.5 3.70878e-08 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16834 | 0.16834 | 0.16834 | 0.0 | 73.29 Neigh | 0.018741 | 0.018741 | 0.018741 | 0.0 | 8.16 Comm | 0.010789 | 0.010789 | 0.010789 | 0.0 | 4.70 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.05 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.23 Other | | 0.03116 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960900 -235.20944 -235.20944 28.024864 24.159355 23.162673 36.752565 -235.20944 0 961000 -235.20946 -235.20946 0.030307253 -0.041522972 -0.14553315 0.27797788 -235.20946 0 961100 -235.20946 -235.20946 0.022096064 -0.057595242 0.094306637 0.029576796 -235.20946 0 961200 -235.20946 -235.20946 0.04691813 0.04909537 -0.019219518 0.11087854 -235.20946 0 961300 -235.20946 -235.20946 -0.00052847382 -0.00054481328 -0.0020629007 0.0010222925 -235.20946 0 961400 -235.20946 -235.20946 -6.1163984e-05 -1.4240966e-05 0.00035022816 -0.00051947915 -235.20946 0 961500 -235.20946 -235.20946 -1.2089211e-06 -7.4491091e-07 -3.7605526e-06 8.7870027e-07 -235.20946 0 961600 -235.20946 -235.20946 -3.59883e-09 6.0912198e-08 -1.1226961e-07 4.0560922e-08 -235.20946 0 961611 -235.20946 -235.20946 -1.003501e-10 3.5391854e-09 -4.773962e-09 9.3372626e-10 -235.20946 0 Loop time of 0.240579 on 1 procs for 711 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.209443862 -235.209461747 -235.209461747 Force two-norm initial, final = 0.107407 7.58842e-11 Force max component initial, final = 0.079109 1.33153e-11 Final line search alpha, max atom move = 0.5 6.65765e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18803 | 0.18803 | 0.18803 | 0.0 | 78.16 Neigh | 0.0067477 | 0.0067477 | 0.0067477 | 0.0 | 2.80 Comm | 0.010373 | 0.010373 | 0.010373 | 0.0 | 4.31 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.25 Other | | 0.03472 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8412 ave 8412 max 8412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8412 Ave neighs/atom = 72.5172 Neighbor list builds = 28 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 : 961611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961611 -235.20816 -235.20816 -75.794507 -65.48404 -63.160501 -98.738981 -235.20816 0 961700 -235.20829 -235.20829 -0.50308939 0.42706899 -1.4982907 -0.43804649 -235.20829 0 961800 -235.20829 -235.20829 0.10243421 0.13548711 0.16629012 0.0055253894 -235.20829 0 961900 -235.20829 -235.20829 0.042110727 0.096454336 0.16809858 -0.13822074 -235.20829 0 962000 -235.20829 -235.20829 0.0052098496 0.0052381655 0.0072209545 0.0031704288 -235.20829 0 962063 -235.20829 -235.20829 -0.021809549 -0.015404592 -0.032873396 -0.017150658 -235.20829 0 Loop time of 0.148353 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208161884 -235.208286792 -235.208286792 Force two-norm initial, final = 0.290078 8.68178e-05 Force max component initial, final = 0.212541 7.07566e-05 Final line search alpha, max atom move = 1 7.07566e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11415 | 0.11415 | 0.11415 | 0.0 | 76.94 Neigh | 0.0061338 | 0.0061338 | 0.0061338 | 0.0 | 4.13 Comm | 0.0065367 | 0.0065367 | 0.0065367 | 0.0 | 4.41 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.04 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.24 Other | | 0.02111 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 31 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 : 962063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962063 -235.20534 -235.20534 -157.37034 -131.83868 -135.31169 -204.96066 -235.20534 0 962100 -235.20583 -235.20583 7.733581 11.729441 10.123862 1.34744 -235.20583 0 962200 -235.20586 -235.20586 -0.28497175 -0.32170555 -0.35380055 -0.17940916 -235.20586 0 962300 -235.20586 -235.20586 -0.28307814 -0.13861396 -0.52093122 -0.18968923 -235.20586 0 962400 -235.20586 -235.20586 0.066143961 -0.008087868 0.10629775 0.100222 -235.20586 0 962500 -235.20586 -235.20586 0.0015213749 -0.0015809171 0.004925911 0.001219131 -235.20586 0 962600 -235.20586 -235.20586 -0.00018892815 -0.00037911171 -0.00011098348 -7.6689265e-05 -235.20586 0 962700 -235.20586 -235.20586 0.00015475201 0.00012586916 0.00020029306 0.00013809381 -235.20586 0 962800 -235.20586 -235.20586 1.2093131e-06 4.9855656e-06 -6.3421754e-07 -7.2340867e-07 -235.20586 0 962900 -235.20586 -235.20586 -4.3815899e-07 1.1162575e-06 -8.7319745e-07 -1.557537e-06 -235.20586 0 963000 -235.20586 -235.20586 -4.5247048e-07 -3.8738068e-07 -4.303966e-07 -5.3963417e-07 -235.20586 0 963100 -235.20586 -235.20586 -1.454859e-08 -6.105538e-08 1.0014413e-08 7.3951981e-09 -235.20586 0 963168 -235.20586 -235.20586 -3.3164195e-08 -4.092701e-08 -3.8817819e-08 -1.9747757e-08 -235.20586 0 Loop time of 0.376086 on 1 procs for 1105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205341959 -235.20586474 -235.20586474 Force two-norm initial, final = 0.601994 1.30642e-10 Force max component initial, final = 0.441147 8.80762e-11 Final line search alpha, max atom move = 1 8.80762e-11 Iterations, force evaluations = 1105 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28545 | 0.28545 | 0.28545 | 0.0 | 75.90 Neigh | 0.017829 | 0.017829 | 0.017829 | 0.0 | 4.74 Comm | 0.017129 | 0.017129 | 0.017129 | 0.0 | 4.55 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.05 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.25 Other | | 0.05458 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 80 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963168 -235.20181 -235.20181 -217.06437 -178.78952 -187.23167 -285.17191 -235.20181 0 963200 -235.20276 -235.20276 -0.86364701 -1.8111348 -2.0862541 1.3064479 -235.20276 0 963300 -235.20284 -235.20284 3.3826128 4.2447825 0.01653762 5.8865184 -235.20284 0 963400 -235.20285 -235.20285 -0.21624175 -0.22086463 -0.30644939 -0.12141123 -235.20285 0 963500 -235.20285 -235.20285 -0.17885137 -0.15442952 -0.18282838 -0.1992962 -235.20285 0 963545 -235.20285 -235.20285 0.0019294588 0.0027812429 -0.0016135509 0.0046206845 -235.20285 0 Loop time of 0.157895 on 1 procs for 377 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 = -235.201808378 -235.202846189 -235.202846189 Force two-norm initial, final = 0.831681 2.9099e-05 Force max component initial, final = 0.613669 9.94197e-06 Final line search alpha, max atom move = 1 9.94197e-06 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10087 | 0.10087 | 0.10087 | 0.0 | 63.88 Neigh | 0.029109 | 0.029109 | 0.029109 | 0.0 | 18.44 Comm | 0.0081234 | 0.0081234 | 0.0081234 | 0.0 | 5.14 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.04 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.21 Other | | 0.0194 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 138 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963545 -235.19802 -235.19802 -259.98512 -209.77939 -225.64362 -344.53236 -235.19802 0 963600 -235.19933 -235.19933 9.8337505 5.5204749 5.371239 18.609538 -235.19933 0 963700 -235.1994 -235.1994 -7.6666108 -9.8237747 -9.9410655 -3.234992 -235.1994 0 963800 -235.19945 -235.19945 -0.62329226 2.1827734 2.3014136 -6.3540637 -235.19945 0 963900 -235.19959 -235.19959 6.215252 5.0174917 6.9218366 6.7064277 -235.19959 0 964000 -235.1996 -235.1996 -0.28667655 -0.32215242 -0.33705685 -0.20082039 -235.1996 0 964100 -235.1996 -235.1996 -0.044959823 -0.1297205 0.05942901 -0.064587976 -235.1996 0 964200 -235.1996 -235.1996 -0.028922075 -0.012447254 -0.085739258 0.011420287 -235.1996 0 964300 -235.1996 -235.1996 -0.040392495 0.019497851 -0.057830974 -0.082844363 -235.1996 0 964400 -235.1996 -235.1996 -0.0012512128 -0.0024909645 -0.0057043334 0.0044416594 -235.1996 0 964500 -235.1996 -235.1996 -0.00044070455 0.0015650959 -0.001541846 -0.0013453636 -235.1996 0 964600 -235.1996 -235.1996 2.7191392e-06 -3.3558881e-05 -0.00048380442 0.00052552072 -235.1996 0 964608 -235.1996 -235.1996 -3.3579796e-07 -5.1088396e-06 -1.6602532e-06 5.7616989e-06 -235.1996 0 Loop time of 0.655118 on 1 procs for 1063 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.198015726 -235.199596459 -235.199596459 Force two-norm initial, final = 0.997812 2.23029e-07 Force max component initial, final = 0.741209 4.71303e-08 Final line search alpha, max atom move = 0.5 2.35651e-08 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41213 | 0.41213 | 0.41213 | 0.0 | 62.91 Neigh | 0.12384 | 0.12384 | 0.12384 | 0.0 | 18.90 Comm | 0.030589 | 0.030589 | 0.030589 | 0.0 | 4.67 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.14 Other | | 0.08745 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 570 Dangerous builds = 546 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964608 -235.19451 -235.19451 -280.93058 -219.43623 -245.79546 -377.56004 -235.19451 0 964700 -235.1962 -235.1962 -13.442594 -16.686314 -16.961439 -6.6800277 -235.1962 0 964800 -235.1963 -235.1963 -3.905823 -0.40726282 -0.22206696 -11.088139 -235.1963 0 964900 -235.19636 -235.19636 5.8541463 3.4275589 3.3297914 10.805089 -235.19636 0 965000 -235.19651 -235.19651 2.1424784 2.6215348 1.3373027 2.4685978 -235.19651 0 965100 -235.19656 -235.19656 -1.4816729 1.5734795 -2.461479 -3.5570193 -235.19656 0 965200 -235.19656 -235.19656 0.42891238 0.59861462 0.12972988 0.55839263 -235.19656 0 965300 -235.19656 -235.19656 0.046719193 -0.0031383586 0.039912815 0.10338312 -235.19656 0 965400 -235.19656 -235.19656 0.045573928 0.099769184 0.053661167 -0.016708565 -235.19656 0 965500 -235.19656 -235.19656 0.027916335 0.028250445 0.024567268 0.030931293 -235.19656 0 965600 -235.19656 -235.19656 0.012134972 0.0037303212 0.0074578466 0.02521675 -235.19656 0 965700 -235.19656 -235.19656 -4.6878414e-05 -0.0015082461 0.0017844692 -0.00041685834 -235.19656 0 965800 -235.19656 -235.19656 -0.0014605292 -0.0017199552 -0.0012692086 -0.0013924237 -235.19656 0 965872 -235.19656 -235.19656 -2.6126825e-06 3.0981278e-05 -5.2634766e-05 1.3815441e-05 -235.19656 0 Loop time of 0.875168 on 1 procs for 1264 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194514914 -235.196561376 -235.196561376 Force two-norm initial, final = 1.08158 1.39148e-07 Force max component initial, final = 0.812002 1.13173e-07 Final line search alpha, max atom move = 1 1.13173e-07 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41621 | 0.41621 | 0.41621 | 0.0 | 47.56 Neigh | 0.33292 | 0.33292 | 0.33292 | 0.0 | 38.04 Comm | 0.050208 | 0.050208 | 0.050208 | 0.0 | 5.74 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.13 Other | | 0.07453 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 766 Dangerous builds = 729 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965872 -235.19195 -235.19195 -278.07443 -205.22385 -246.06918 -382.93028 -235.19195 0 965900 -235.19281 -235.19281 -19.63882 -42.827231 -45.597358 29.50813 -235.19281 0 966000 -235.19363 -235.19363 15.358767 20.634942 21.519696 3.9216625 -235.19363 0 966100 -235.19389 -235.19389 -11.770812 -10.676678 -10.648476 -13.987281 -235.19389 0 966200 -235.19399 -235.19399 -3.274088 -7.7200143 -8.2988678 6.196618 -235.19399 0 966300 -235.19415 -235.19415 -5.8767301 -6.7788207 -6.9555711 -3.8957984 -235.19415 0 966400 -235.19425 -235.19425 -0.051405759 -5.6435969 5.9023039 -0.41292433 -235.19425 0 966500 -235.19429 -235.19429 0.85033629 0.71794539 1.0363236 0.79673986 -235.19429 0 966600 -235.19429 -235.19429 0.1671257 0.40201294 0.33513911 -0.23577495 -235.19429 0 966700 -235.19429 -235.19429 -0.048800499 0.016705841 -0.19648269 0.033375357 -235.19429 0 966800 -235.19429 -235.19429 -0.047934281 -0.025435126 -0.08189994 -0.036467777 -235.19429 0 966900 -235.19429 -235.19429 -0.030509378 -0.047575248 -0.041958979 -0.0019939057 -235.19429 0 967000 -235.19429 -235.19429 -2.8550571e-05 -0.00033771843 0.00069775135 -0.00044568464 -235.19429 0 967100 -235.19429 -235.19429 2.0774591e-05 3.8094743e-05 2.1445813e-05 2.7832162e-06 -235.19429 0 967200 -235.19429 -235.19429 3.3354045e-07 2.6565276e-07 1.673688e-07 5.6759981e-07 -235.19429 0 967300 -235.19429 -235.19429 5.3092133e-08 2.7416349e-08 8.9933387e-08 4.1926665e-08 -235.19429 0 967400 -235.19429 -235.19429 4.5340373e-09 1.3531812e-09 4.9883425e-09 7.2605882e-09 -235.19429 0 967401 -235.19429 -235.19429 -1.3692326e-09 -4.2743333e-09 -1.1660862e-09 1.3327217e-09 -235.19429 0 Loop time of 0.734823 on 1 procs for 1529 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19195372 -235.194288842 -235.194288842 Force two-norm initial, final = 1.07747 1.0109e-11 Force max component initial, final = 0.823257 9.18533e-12 Final line search alpha, max atom move = 1 9.18533e-12 Iterations, force evaluations = 1529 3057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4001 | 0.4001 | 0.4001 | 0.0 | 54.45 Neigh | 0.21448 | 0.21448 | 0.21448 | 0.0 | 29.19 Comm | 0.041187 | 0.041187 | 0.041187 | 0.0 | 5.61 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.18 Other | | 0.07751 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 971 Dangerous builds = 922 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967401 -235.19107 -235.19107 -251.4595 -166.80034 -225.68523 -361.89291 -235.19107 0 967500 -235.19282 -235.19282 -20.689851 -24.967846 -26.264307 -10.837399 -235.19282 0 967600 -235.19309 -235.19309 -4.6698764 -0.0072255934 0.96701361 -14.969417 -235.19309 0 967700 -235.19322 -235.19322 8.5169736 5.7699087 5.3598702 14.421142 -235.19322 0 967800 -235.19349 -235.19349 2.2460844 8.5665483 10.060694 -11.888989 -235.19349 0 967900 -235.19357 -235.19357 0.368214 0.51638053 0.64903391 -0.060772435 -235.19357 0 968000 -235.19357 -235.19357 0.029812435 0.031984324 0.035374299 0.022078682 -235.19357 0 968100 -235.19357 -235.19357 -0.063532239 -0.092228134 -0.18108175 0.082713166 -235.19357 0 968200 -235.19357 -235.19357 -0.00017121105 0.00014154102 -0.00030163376 -0.0003535404 -235.19357 0 968300 -235.19357 -235.19357 -0.00020962652 -0.00017245432 -0.00028520905 -0.00017121618 -235.19357 0 968400 -235.19357 -235.19357 -2.2074247e-08 1.6205365e-08 -1.3540229e-07 5.2974179e-08 -235.19357 0 968500 -235.19357 -235.19357 8.1055335e-10 1.2835718e-09 2.1091148e-09 -9.6102657e-10 -235.19357 0 968529 -235.19357 -235.19357 -1.5201238e-09 -3.3038718e-09 -2.1174721e-09 8.6097258e-10 -235.19357 0 Loop time of 1.00885 on 1 procs for 1128 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191065998 -235.193569274 -235.193569274 Force two-norm initial, final = 0.988239 9.86628e-12 Force max component initial, final = 0.77774 7.09668e-12 Final line search alpha, max atom move = 1 7.09668e-12 Iterations, force evaluations = 1128 2255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56603 | 0.56603 | 0.56603 | 0.0 | 56.11 Neigh | 0.22939 | 0.22939 | 0.22939 | 0.0 | 22.74 Comm | 0.047885 | 0.047885 | 0.047885 | 0.0 | 4.75 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.11 Other | | 0.1643 | | | 16.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 707 Dangerous builds = 629 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968529 -235.19702 -235.19702 -289.79587 -167.65825 -229.02522 -472.70414 -235.19702 0 968600 -235.20142 -235.20142 50.536283 29.985401 25.724704 95.898744 -235.20142 0 968700 -235.20423 -235.20423 -44.894995 -53.050366 -56.108606 -25.526015 -235.20423 0 968800 -235.20555 -235.20555 -12.586101 -0.92130567 1.8167237 -38.653721 -235.20555 0 968900 -235.20702 -235.20702 -4.5147148 3.5516655 5.3329779 -22.428788 -235.20702 0 969000 -235.20716 -235.20716 10.515077 7.5889262 7.0748034 16.881501 -235.20716 0 969100 -235.20724 -235.20724 -9.1481243 -10.616693 -11.102885 -5.7247944 -235.20724 0 969200 -235.2073 -235.2073 -2.2247369 0.04285517 0.53166083 -7.2487268 -235.2073 0 969300 -235.20735 -235.20735 4.3505272 2.6163992 2.2893658 8.1458167 -235.20735 0 969400 -235.20739 -235.20739 -5.9833522 -7.0272352 -7.3592865 -3.5635348 -235.20739 0 969500 -235.20742 -235.20742 -2.7454846 -0.4121407 0.08333301 -7.9076461 -235.20742 0 969600 -235.20745 -235.20745 5.3408374 3.159883 2.7454579 10.117171 -235.20745 0 969700 -235.20748 -235.20748 -4.6831586 -5.8846528 -6.231378 -1.9334451 -235.20748 0 969800 -235.20751 -235.20751 -1.918738 0.30904229 0.79306017 -6.8583166 -235.20751 0 969900 -235.20754 -235.20754 4.0287628 3.1766358 3.0455957 5.8640568 -235.20754 0 970000 -235.20794 -235.20794 -6.5327149 -10.335306 -2.933614 -6.3292247 -235.20794 0 970100 -235.20795 -235.20795 0.098914682 0.20197898 0.11117542 -0.016410361 -235.20795 0 970200 -235.20812 -235.20812 -3.7094102 -2.8371898 -2.7261487 -5.5648922 -235.20812 0 970300 -235.20826 -235.20826 52.578539 39.495211 37.133154 81.107253 -235.20826 0 970400 -235.21189 -235.21189 34.346523 23.722909 20.478076 58.838582 -235.21189 0 970500 -235.21263 -235.21263 -22.985066 -28.297265 -30.621115 -10.036817 -235.21263 0 970600 -235.21333 -235.21333 -5.8897987 -1.1358939 0.7200133 -17.253516 -235.21333 0 970700 -235.21613 -235.21613 -9.0698199 -10.728124 -11.71498 -4.766356 -235.21613 0 970800 -235.21625 -235.21625 -0.46383921 -0.37902193 -0.28041118 -0.73208452 -235.21625 0 970900 -235.21627 -235.21627 -3.324165 -1.592558 -3.6984468 -4.6814902 -235.21627 0 971000 -235.21628 -235.21628 -0.20234227 -0.38603647 -0.21244581 -0.0085445288 -235.21628 0 971100 -235.21628 -235.21628 -0.029245486 0.25941693 0.37321362 -0.72036701 -235.21628 0 971200 -235.21628 -235.21628 -0.028437949 -0.044401475 -0.040287429 -0.00062494177 -235.21628 0 971300 -235.21628 -235.21628 -0.00072037467 -0.0011963256 0.00079407359 -0.001758872 -235.21628 0 971400 -235.21628 -235.21628 5.9799642e-05 0.00026892565 -3.497635e-05 -5.4550375e-05 -235.21628 0 971500 -235.21628 -235.21628 -9.7641942e-07 -3.0018768e-05 -1.6305968e-05 4.3395478e-05 -235.21628 0 971600 -235.21628 -235.21628 -3.9581876e-06 -4.7778885e-05 6.0873118e-05 -2.4968796e-05 -235.21628 0 971700 -235.21628 -235.21628 -1.707481e-05 1.7367725e-05 -2.9897291e-05 -3.8694863e-05 -235.21628 0 971755 -235.21628 -235.21628 1.5279972e-06 -1.1621384e-05 4.7545817e-06 1.1450794e-05 -235.21628 0 Loop time of 2.09596 on 1 procs for 3226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197024003 -235.216278351 -235.216278351 Force two-norm initial, final = 1.19438 3.81312e-08 Force max component initial, final = 1.0155 2.49698e-08 Final line search alpha, max atom move = 1 2.49698e-08 Iterations, force evaluations = 3226 6449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9799 | 0.9799 | 0.9799 | 0.0 | 46.75 Neigh | 0.78674 | 0.78674 | 0.78674 | 0.0 | 37.54 Comm | 0.12541 | 0.12541 | 0.12541 | 0.0 | 5.98 Output | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.03 Modify | 0.0032318 | 0.0032318 | 0.0032318 | 0.0 | 0.15 Other | | 0.2001 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8299 ave 8299 max 8299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8299 Ave neighs/atom = 71.5431 Neighbor list builds = 3418 Dangerous builds = 3066 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971755 -235.2404 -235.2404 -240.12041 -135.30416 -187.22105 -397.83602 -235.2404 0 971800 -235.24253 -235.24253 -49.291606 -55.907262 -61.676875 -30.290682 -235.24253 0 971900 -235.24429 -235.24429 -8.803469 1.2809773 8.2808937 -35.972278 -235.24429 0 972000 -235.24533 -235.24533 32.3566 21.612169 14.619848 60.837782 -235.24533 0 972100 -235.2462 -235.2462 -26.107769 -29.347074 -32.264491 -16.711741 -235.2462 0 972200 -235.25849 -235.25849 9.3271452 12.158504 13.831497 1.9914347 -235.25849 0 972300 -235.25853 -235.25853 -4.4091525 -3.9590994 -3.8124377 -5.4559204 -235.25853 0 972400 -235.25876 -235.25876 8.6438393 10.213825 10.664644 5.0530489 -235.25876 0 972500 -235.25888 -235.25888 -4.5651011 -5.3571651 -4.9531242 -3.3850139 -235.25888 0 972600 -235.25892 -235.25892 -3.7251253 -0.99305072 -7.8709653 -2.3113598 -235.25892 0 972700 -235.25893 -235.25893 0.78008691 0.38170609 1.0354302 0.92312444 -235.25893 0 972800 -235.25893 -235.25893 0.75264295 0.75721577 0.70218746 0.79852563 -235.25893 0 972900 -235.25893 -235.25893 0.028215906 0.035176577 0.017524749 0.031946392 -235.25893 0 973000 -235.25893 -235.25893 0.0034798898 -0.00042134069 0.0017636774 0.0090973328 -235.25893 0 973100 -235.25893 -235.25893 4.9982976e-05 1.8000567e-06 -0.00093183145 0.0010799803 -235.25893 0 973165 -235.25893 -235.25893 -1.1546106e-06 -1.1613404e-06 -1.2717636e-06 -1.0307277e-06 -235.25893 0 Loop time of 0.915238 on 1 procs for 1410 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.240396874 -235.258928606 -235.258928606 Force two-norm initial, final = 0.995712 4.25068e-08 Force max component initial, final = 0.854358 1.34778e-08 Final line search alpha, max atom move = 0.5 6.7389e-09 Iterations, force evaluations = 1410 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46169 | 0.46169 | 0.46169 | 0.0 | 50.45 Neigh | 0.29594 | 0.29594 | 0.29594 | 0.0 | 32.33 Comm | 0.058627 | 0.058627 | 0.058627 | 0.0 | 6.41 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.16 Other | | 0.09732 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 1188 Dangerous builds = 1028 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973165 -235.31665 -235.31665 -176.97077 -39.67831 -106.49756 -384.73644 -235.31665 0 973200 -235.31924 -235.31924 -44.494995 -38.16281 -34.757237 -60.564938 -235.31924 0 973300 -235.32085 -235.32085 -7.1088473 -16.133871 -23.854343 18.661672 -235.32085 0 973400 -235.32108 -235.32108 6.6143199 8.7694551 10.856334 0.21717022 -235.32108 0 973500 -235.32117 -235.32117 -5.6311117 -5.0040349 -4.640504 -7.2487961 -235.32117 0 973600 -235.32144 -235.32144 -5.4502202 -5.9476185 -7.2348384 -3.1682037 -235.32144 0 973700 -235.32149 -235.32149 0.038680355 -0.1013155 0.16779883 0.049557737 -235.32149 0 973800 -235.32149 -235.32149 0.036605232 -0.093927995 0.063513238 0.14023045 -235.32149 0 973900 -235.32149 -235.32149 -0.035700489 -0.018756479 -0.024235889 -0.064109099 -235.32149 0 974000 -235.32149 -235.32149 0.017447663 0.009282472 -0.012219539 0.055280056 -235.32149 0 974100 -235.32149 -235.32149 -0.0064417371 -0.0076343199 0.0068627909 -0.018553682 -235.32149 0 974108 -235.32149 -235.32149 -0.020773756 -0.018269525 -0.021101717 -0.022950025 -235.32149 0 Loop time of 0.505327 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 = -235.316653879 -235.321492216 -235.321492216 Force two-norm initial, final = 0.873529 7.93096e-05 Force max component initial, final = 0.825357 4.92538e-05 Final line search alpha, max atom move = 1 4.92538e-05 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25628 | 0.25628 | 0.25628 | 0.0 | 50.72 Neigh | 0.1675 | 0.1675 | 0.1675 | 0.0 | 33.15 Comm | 0.029281 | 0.029281 | 0.029281 | 0.0 | 5.79 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.17 Other | | 0.05125 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 744 Dangerous builds = 661 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974108 -235.37435 -235.37435 -124.05976 -38.51821 -54.200777 -279.4603 -235.37435 0 974200 -235.3763 -235.3763 -15.936497 -17.661993 -19.883735 -10.263762 -235.3763 0 974300 -235.37668 -235.37668 1.1416656 2.0204081 3.0886877 -1.684099 -235.37668 0 974400 -235.37674 -235.37674 -0.89625679 -1.5105873 -1.4904673 0.31228423 -235.37674 0 974500 -235.37674 -235.37674 0.58316906 0.31741925 1.0292952 0.40279274 -235.37674 0 974600 -235.37674 -235.37674 0.0061333041 0.0083202568 0.0049011065 0.005178549 -235.37674 0 974700 -235.37674 -235.37674 0.015043858 0.0090451443 0.033459406 0.0026270233 -235.37674 0 974800 -235.37674 -235.37674 0.0082043317 0.0010808962 0.012903872 0.010628226 -235.37674 0 974900 -235.37674 -235.37674 0.00055277014 0.0011332089 -0.00091531855 0.00144042 -235.37674 0 974950 -235.37674 -235.37674 1.2022502e-05 -0.00019111755 0.00042718249 -0.00019999742 -235.37674 0 Loop time of 0.393541 on 1 procs for 842 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374352837 -235.376742033 -235.376742033 Force two-norm initial, final = 0.625406 1.10135e-06 Force max component initial, final = 0.599318 9.15843e-07 Final line search alpha, max atom move = 1 9.15843e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24573 | 0.24573 | 0.24573 | 0.0 | 62.44 Neigh | 0.078019 | 0.078019 | 0.078019 | 0.0 | 19.82 Comm | 0.020552 | 0.020552 | 0.020552 | 0.0 | 5.22 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.04 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.20 Other | | 0.04831 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 355 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974950 -235.41643 -235.41643 -115.01161 -79.505566 -32.194073 -233.3352 -235.41643 0 975000 -235.41758 -235.41758 -22.983554 -28.322367 -33.213792 -7.414502 -235.41758 0 975100 -235.41801 -235.41801 -5.0775607 1.658365 7.3572874 -24.248334 -235.41801 0 975200 -235.41822 -235.41822 -6.1692686 -6.2138471 -4.5564005 -7.7375583 -235.41822 0 975300 -235.41824 -235.41824 -0.2175228 3.0790252 -3.6434318 -0.088161734 -235.41824 0 975400 -235.41824 -235.41824 0.01151074 -0.024411864 0.12062577 -0.061681682 -235.41824 0 975500 -235.41824 -235.41824 -0.20231523 -0.071123281 -0.4232574 -0.11256499 -235.41824 0 975600 -235.41824 -235.41824 -0.032286639 -0.00022963205 -0.037153382 -0.059476904 -235.41824 0 975700 -235.41824 -235.41824 -0.049136491 -0.05615197 -0.047149567 -0.044107935 -235.41824 0 975800 -235.41824 -235.41824 -0.027255181 -0.04362163 0.034132254 -0.072276167 -235.41824 0 975900 -235.41824 -235.41824 -0.063357218 -0.022645457 -0.071505738 -0.095920459 -235.41824 0 976000 -235.41824 -235.41824 -0.0099022155 0.016802989 -0.0085930738 -0.037916562 -235.41824 0 976100 -235.41824 -235.41824 0.0064924956 0.02265897 -0.0089794636 0.0057979803 -235.41824 0 976200 -235.41824 -235.41824 0.00362177 0.0070140021 -0.0017818758 0.0056331837 -235.41824 0 976300 -235.41824 -235.41824 0.005320345 0.011422145 -0.0032385459 0.0077774363 -235.41824 0 976400 -235.41824 -235.41824 0.0049529282 0.0024337753 -0.00027887064 0.01270388 -235.41824 0 976500 -235.41824 -235.41824 0.0014267062 0.0017651197 0.0021389071 0.00037609188 -235.41824 0 976600 -235.41824 -235.41824 -4.9830009e-06 3.0711316e-06 7.4094061e-06 -2.5429541e-05 -235.41824 0 976700 -235.41824 -235.41824 -3.6858107e-06 -3.9745644e-06 -4.5476196e-06 -2.5352482e-06 -235.41824 0 976750 -235.41824 -235.41824 8.3275328e-08 7.1860088e-08 8.6680764e-08 9.1285133e-08 -235.41824 0 Loop time of 0.774529 on 1 procs for 1800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.416428731 -235.418239421 -235.418239421 Force two-norm initial, final = 0.540689 3.31081e-10 Force max component initial, final = 0.500297 1.9578e-10 Final line search alpha, max atom move = 1 1.9578e-10 Iterations, force evaluations = 1800 3598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53489 | 0.53489 | 0.53489 | 0.0 | 69.06 Neigh | 0.094003 | 0.094003 | 0.094003 | 0.0 | 12.14 Comm | 0.037731 | 0.037731 | 0.037731 | 0.0 | 4.87 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.04 Modify | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 0.22 Other | | 0.1059 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 393 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976750 -235.44513 -235.44513 -81.222546 -66.042458 2.2458658 -179.87105 -235.44513 0 976800 -235.44644 -235.44644 9.1153396 11.143342 12.474858 3.7278186 -235.44644 0 976900 -235.44657 -235.44657 -5.2852148 -4.3624304 -3.8484779 -7.644736 -235.44657 0 977000 -235.44671 -235.44671 -1.2009613 -1.1777326 -2.1163684 -0.30878291 -235.44671 0 977100 -235.44672 -235.44672 -1.0319588 -1.8371613 -0.6124504 -0.64626459 -235.44672 0 977200 -235.44672 -235.44672 -0.032801913 0.16335062 -0.14665829 -0.11509807 -235.44672 0 977300 -235.44672 -235.44672 -0.02524268 -0.067654693 -0.062132703 0.054059355 -235.44672 0 977400 -235.44672 -235.44672 -0.11803759 -0.16915295 -0.14979644 -0.035163368 -235.44672 0 977500 -235.44672 -235.44672 1.889826e-05 -0.00051873468 0.004439134 -0.0038637045 -235.44672 0 977600 -235.44672 -235.44672 -3.6020306e-05 4.9231416e-05 -0.00025828665 0.00010099432 -235.44672 0 977700 -235.44672 -235.44672 -3.8445859e-06 6.9584463e-05 -1.9496534e-05 -6.1621687e-05 -235.44672 0 977800 -235.44672 -235.44672 -2.3896939e-08 5.1075973e-08 -1.6101068e-07 3.8243887e-08 -235.44672 0 977879 -235.44672 -235.44672 4.3022976e-08 4.2448456e-08 5.4191159e-08 3.2429313e-08 -235.44672 0 Loop time of 0.509922 on 1 procs for 1129 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.44512987 -235.446717528 -235.446717528 Force two-norm initial, final = 0.41864 1.68484e-10 Force max component initial, final = 0.385587 1.16108e-10 Final line search alpha, max atom move = 1 1.16108e-10 Iterations, force evaluations = 1129 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32573 | 0.32573 | 0.32573 | 0.0 | 63.88 Neigh | 0.093714 | 0.093714 | 0.093714 | 0.0 | 18.38 Comm | 0.025857 | 0.025857 | 0.025857 | 0.0 | 5.07 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.04 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.21 Other | | 0.06338 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 414 Dangerous builds = 385 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977879 -235.46293 -235.46293 -64.553204 -54.354197 12.797754 -152.10317 -235.46293 0 977900 -235.46453 -235.46453 44.800924 33.679701 76.371847 24.351224 -235.46453 0 978000 -235.46472 -235.46472 1.0028063 1.0643906 0.99510234 0.9489259 -235.46472 0 978100 -235.46473 -235.46473 -0.020171919 0.10136322 -0.15533153 -0.0065474494 -235.46473 0 978200 -235.46473 -235.46473 0.039693686 0.053709422 -0.0056147841 0.070986422 -235.46473 0 978300 -235.46473 -235.46473 -0.0039151232 -0.0026514588 -0.0072654041 -0.0018285067 -235.46473 0 978400 -235.46473 -235.46473 -2.2577956e-06 -6.5937744e-05 3.1888934e-05 2.7275423e-05 -235.46473 0 978500 -235.46473 -235.46473 -7.7103796e-05 -8.2598021e-05 -4.0140565e-05 -0.0001085728 -235.46473 0 978540 -235.46473 -235.46473 -3.3847319e-06 -3.1561433e-06 7.9343754e-07 -7.79149e-06 -235.46473 0 Loop time of 0.265139 on 1 procs for 661 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462927368 -235.464728893 -235.464728893 Force two-norm initial, final = 0.355805 1.93729e-08 Force max component initial, final = 0.326018 1.67077e-08 Final line search alpha, max atom move = 1 1.67077e-08 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18369 | 0.18369 | 0.18369 | 0.0 | 69.28 Neigh | 0.031107 | 0.031107 | 0.031107 | 0.0 | 11.73 Comm | 0.013045 | 0.013045 | 0.013045 | 0.0 | 4.92 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.22 Other | | 0.0366 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 137 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 : 978540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978540 -235.47362 -235.47362 -50.878628 -42.400747 14.258937 -124.49407 -235.47362 0 978600 -235.47545 -235.47545 -2.9282809 -3.2361707 -3.0462714 -2.5024006 -235.47545 0 978700 -235.47551 -235.47551 0.23985131 -0.14444985 0.94053617 -0.076532382 -235.47551 0 978800 -235.47551 -235.47551 0.0076663096 -0.23486359 -0.066085126 0.32394765 -235.47551 0 978868 -235.47551 -235.47551 0.0093421121 0.0091022672 0.0077731056 0.011150963 -235.47551 0 Loop time of 0.151706 on 1 procs for 328 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473615977 -235.475506561 -235.475506561 Force two-norm initial, final = 0.291779 3.86487e-05 Force max component initial, final = 0.26681 2.39098e-05 Final line search alpha, max atom move = 1 2.39098e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096039 | 0.096039 | 0.096039 | 0.0 | 63.31 Neigh | 0.028822 | 0.028822 | 0.028822 | 0.0 | 19.00 Comm | 0.0077846 | 0.0077846 | 0.0077846 | 0.0 | 5.13 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.21 Other | | 0.01871 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 125 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 : 978868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978868 -235.47907 -235.47907 -24.818257 -30.643193 18.296331 -62.107909 -235.47907 0 978900 -235.47956 -235.47956 -0.81977849 -1.716192 -1.6960571 0.9529137 -235.47956 0 979000 -235.4796 -235.4796 6.1346161 7.1711588 8.9722571 2.2604324 -235.4796 0 979100 -235.4796 -235.4796 -0.13363022 -0.045544956 -0.22657489 -0.1287708 -235.4796 0 979200 -235.4796 -235.4796 0.025084791 -0.01673668 0.026310148 0.065680905 -235.4796 0 979251 -235.4796 -235.4796 0.0042278684 -0.0010802699 -0.0038281228 0.017591998 -235.4796 0 Loop time of 0.173421 on 1 procs for 383 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 = -235.479069963 -235.479602078 -235.479602078 Force two-norm initial, final = 0.157676 4.7196e-05 Force max component initial, final = 0.13309 3.77067e-05 Final line search alpha, max atom move = 1 3.77067e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12081 | 0.12081 | 0.12081 | 0.0 | 69.66 Neigh | 0.019852 | 0.019852 | 0.019852 | 0.0 | 11.45 Comm | 0.0082376 | 0.0082376 | 0.0082376 | 0.0 | 4.75 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.04 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.22 Other | | 0.02407 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8442 ave 8442 max 8442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8442 Ave neighs/atom = 72.7759 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979251 -235.47727 -235.47727 13.163791 -20.106778 21.746047 37.852104 -235.47727 0 979300 -235.47745 -235.47745 3.0322064 1.7830106 5.6168042 1.6968042 -235.47745 0 979400 -235.47745 -235.47745 -0.028320799 0.012139518 0.1924948 -0.28959671 -235.47745 0 979500 -235.47745 -235.47745 -0.0070205303 0.010544607 -0.032628215 0.0010220173 -235.47745 0 979600 -235.47745 -235.47745 -0.0072937086 0.0020984254 0.039790735 -0.063770286 -235.47745 0 979700 -235.47745 -235.47745 0.0053839314 0.010165859 -0.014499326 0.020485262 -235.47745 0 979800 -235.47745 -235.47745 0.0025506644 -0.0020154986 0.0035177122 0.0061497796 -235.47745 0 979900 -235.47745 -235.47745 0.0037747316 0.0050694356 0.0034339969 0.0028207624 -235.47745 0 979918 -235.47745 -235.47745 0.0039283977 0.0028584904 0.0039468675 0.0049798351 -235.47745 0 Loop time of 0.267852 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477268024 -235.477454899 -235.477454899 Force two-norm initial, final = 0.105684 1.6199e-05 Force max component initial, final = 0.0811072 1.0669e-05 Final line search alpha, max atom move = 1 1.0669e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20344 | 0.20344 | 0.20344 | 0.0 | 75.95 Neigh | 0.011258 | 0.011258 | 0.011258 | 0.0 | 4.20 Comm | 0.012224 | 0.012224 | 0.012224 | 0.0 | 4.56 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.04 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.27 Other | | 0.0401 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979918 -235.47164 -235.47164 6.3397559 -38.213037 5.5281054 51.704199 -235.47164 0 980000 -235.47205 -235.47205 -2.112394 -2.7196455 -1.7631209 -1.8544155 -235.47205 0 980100 -235.47205 -235.47205 -0.081096721 -0.26443002 0.033334166 -0.012194312 -235.47205 0 980200 -235.47205 -235.47205 -0.17547546 0.050526441 -0.22167632 -0.3552765 -235.47205 0 980300 -235.47205 -235.47205 0.00067892762 -0.00086414244 0.0030197679 -0.00011884257 -235.47205 0 980400 -235.47205 -235.47205 5.0761461e-05 -0.003016706 -0.0026847964 0.0058537867 -235.47205 0 980491 -235.47205 -235.47205 0.00037689253 0.00037328434 0.00031998539 0.00043740788 -235.47205 0 Loop time of 0.225868 on 1 procs for 573 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471635028 -235.472049357 -235.472049357 Force two-norm initial, final = 0.144132 1.41156e-06 Force max component initial, final = 0.110792 9.37037e-07 Final line search alpha, max atom move = 1 9.37037e-07 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1654 | 0.1654 | 0.1654 | 0.0 | 73.23 Neigh | 0.016733 | 0.016733 | 0.016733 | 0.0 | 7.41 Comm | 0.010591 | 0.010591 | 0.010591 | 0.0 | 4.69 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.23 Other | | 0.03253 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 68 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 : 980491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980491 -235.46147 -235.46147 -36.637916 -91.241877 -14.027249 -4.6446211 -235.46147 0 980500 -235.46152 -235.46152 -4.0367506 -0.47286238 -0.84549553 -10.791894 -235.46152 0 980600 -235.46159 -235.46159 -0.9362039 -0.60950913 -0.9861834 -1.2129192 -235.46159 0 980700 -235.46159 -235.46159 0.012568896 0.019439309 0.013586354 0.0046810246 -235.46159 0 980800 -235.46159 -235.46159 -0.0011745548 -0.0004499264 -0.0011955189 -0.0018782192 -235.46159 0 980869 -235.46159 -235.46159 -2.6894712e-07 5.5836339e-06 5.8854454e-06 -1.2275921e-05 -235.46159 0 Loop time of 0.179652 on 1 procs for 378 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.461472813 -235.461594027 -235.461594027 Force two-norm initial, final = 0.199153 9.19096e-08 Force max component initial, final = 0.195512 2.62981e-08 Final line search alpha, max atom move = 0.5 1.31491e-08 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11282 | 0.11282 | 0.11282 | 0.0 | 62.80 Neigh | 0.034187 | 0.034187 | 0.034187 | 0.0 | 19.03 Comm | 0.0092137 | 0.0092137 | 0.0092137 | 0.0 | 5.13 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.04 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.19 Other | | 0.02302 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 154 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 : 980869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980869 -235.44286 -235.44286 -74.752905 -142.93456 -30.418083 -50.906075 -235.44286 0 980900 -235.44298 -235.44298 -18.7136 -21.696574 -11.813834 -22.63039 -235.44298 0 981000 -235.44299 -235.44299 -1.7426713 -1.4835699 -2.9190685 -0.82537555 -235.44299 0 981100 -235.44299 -235.44299 -0.017472752 0.051304613 -0.11202462 0.008301748 -235.44299 0 981200 -235.44299 -235.44299 -0.0026157001 -0.0042089487 3.3122982e-05 -0.0036712746 -235.44299 0 981300 -235.44299 -235.44299 3.2106541e-06 2.9823547e-06 2.7499003e-06 3.8997071e-06 -235.44299 0 981323 -235.44299 -235.44299 1.9131122e-08 2.1308642e-08 -2.3588633e-07 2.7197105e-07 -235.44299 0 Loop time of 0.198914 on 1 procs for 454 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.442860613 -235.442993273 -235.442993273 Force two-norm initial, final = 0.331727 2.92232e-09 Force max component initial, final = 0.306248 7.13612e-10 Final line search alpha, max atom move = 0.5 3.56806e-10 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14428 | 0.14428 | 0.14428 | 0.0 | 72.53 Neigh | 0.015125 | 0.015125 | 0.015125 | 0.0 | 7.60 Comm | 0.0096717 | 0.0096717 | 0.0096717 | 0.0 | 4.86 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.23 Other | | 0.0293 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981323 -235.41523 -235.41523 -90.02206 -164.50558 -44.08412 -61.476476 -235.41523 0 981400 -235.41541 -235.41541 2.1823305 -1.2106675 4.6046929 3.152966 -235.41541 0 981500 -235.41541 -235.41541 0.43181472 0.83688959 0.35662057 0.101934 -235.41541 0 981600 -235.41541 -235.41541 0.052958014 0.17892789 0.094756993 -0.11481084 -235.41541 0 981700 -235.41541 -235.41541 -0.0090566956 0.069290356 -0.0041207641 -0.092339678 -235.41541 0 981800 -235.41541 -235.41541 -3.2846877e-05 -0.00029409352 -0.00057990513 0.00077545801 -235.41541 0 981878 -235.41541 -235.41541 -0.00031547134 -0.00027125308 -0.00029630493 -0.000378856 -235.41541 0 Loop time of 0.206929 on 1 procs for 555 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415234682 -235.415406645 -235.415406645 Force two-norm initial, final = 0.388093 1.18295e-06 Force max component initial, final = 0.352404 8.11314e-07 Final line search alpha, max atom move = 1 8.11314e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15883 | 0.15883 | 0.15883 | 0.0 | 76.76 Neigh | 0.0071764 | 0.0071764 | 0.0071764 | 0.0 | 3.47 Comm | 0.0092163 | 0.0092163 | 0.0092163 | 0.0 | 4.45 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.27 Other | | 0.03107 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 32 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981878 -235.38162 -235.38162 -67.719882 -130.37467 -49.150267 -23.634709 -235.38162 0 981900 -235.38181 -235.38181 -1.5615801 -2.6740124 -1.5233943 -0.48733352 -235.38181 0 982000 -235.38181 -235.38181 0.16274683 0.086187931 0.19640063 0.20565194 -235.38181 0 982100 -235.38181 -235.38181 -0.0030513608 0.002442649 -0.014579916 0.0029831842 -235.38181 0 982138 -235.38181 -235.38181 -0.00056010987 -0.00063661674 -0.00044927783 -0.00059443502 -235.38181 0 Loop time of 0.111478 on 1 procs for 260 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 = -235.381615665 -235.38181474 -235.38181474 Force two-norm initial, final = 0.304085 2.55348e-06 Force max component initial, final = 0.279232 1.36389e-06 Final line search alpha, max atom move = 1 1.36389e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080961 | 0.080961 | 0.080961 | 0.0 | 72.62 Neigh | 0.0090044 | 0.0090044 | 0.0090044 | 0.0 | 8.08 Comm | 0.0052741 | 0.0052741 | 0.0052741 | 0.0 | 4.73 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.04 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.24 Other | | 0.01592 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982138 -235.34964 -235.34964 -10.743578 -35.814533 -47.73281 51.316609 -235.34964 0 982200 -235.3504 -235.3504 -5.2600819 -0.46885181 -3.6117237 -11.69967 -235.3504 0 982300 -235.35044 -235.35044 -1.3239067 -1.7725336 -1.6728875 -0.526299 -235.35044 0 982400 -235.35044 -235.35044 0.00049504444 0.05834084 -0.046695034 -0.010160672 -235.35044 0 982500 -235.35044 -235.35044 0.0040171047 0.0087674171 -0.0013560653 0.0046399624 -235.35044 0 982600 -235.35044 -235.35044 -0.00055182609 -0.00053643778 -0.00046921734 -0.00064982315 -235.35044 0 982659 -235.35044 -235.35044 1.6743628e-05 2.2598624e-05 -1.2220472e-05 3.9852731e-05 -235.35044 0 Loop time of 0.223481 on 1 procs for 521 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 = -235.349643109 -235.350443101 -235.350443101 Force two-norm initial, final = 0.180154 1.01663e-07 Force max component initial, final = 0.109891 8.53169e-08 Final line search alpha, max atom move = 1 8.53169e-08 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14989 | 0.14989 | 0.14989 | 0.0 | 67.07 Neigh | 0.032787 | 0.032787 | 0.032787 | 0.0 | 14.67 Comm | 0.010946 | 0.010946 | 0.010946 | 0.0 | 4.90 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.04 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.21 Other | | 0.02929 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 133 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 : 982659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982659 -235.33261 -235.33261 38.271125 55.787019 -37.609447 96.635803 -235.33261 0 982700 -235.33413 -235.33413 7.5098851 12.863904 9.9454595 -0.27970779 -235.33413 0 982800 -235.33429 -235.33429 2.9285726 10.180583 5.3029295 -6.6977948 -235.33429 0 982900 -235.33432 -235.33432 -0.066467573 -0.093283791 -0.13738157 0.031262645 -235.33432 0 983000 -235.33432 -235.33432 0.034859675 0.022307724 0.028581393 0.05368991 -235.33432 0 983100 -235.33432 -235.33432 0.085183829 0.11165756 0.094109838 0.049784087 -235.33432 0 983200 -235.33432 -235.33432 0.0035968126 0.0019941204 0.00080180102 0.0079945164 -235.33432 0 983300 -235.33432 -235.33432 0.021354524 0.022053035 0.035117986 0.0068925493 -235.33432 0 983400 -235.33432 -235.33432 2.9941751e-06 0.00034107911 -0.00033575004 3.6534533e-06 -235.33432 0 983443 -235.33432 -235.33432 0.00015178609 0.0001789911 0.000205241 7.112618e-05 -235.33432 0 Loop time of 0.318535 on 1 procs for 784 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 = -235.332607579 -235.334316983 -235.334316983 Force two-norm initial, final = 0.262381 6.05794e-07 Force max component initial, final = 0.206938 4.40025e-07 Final line search alpha, max atom move = 1 4.40025e-07 Iterations, force evaluations = 784 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21112 | 0.21112 | 0.21112 | 0.0 | 66.28 Neigh | 0.050803 | 0.050803 | 0.050803 | 0.0 | 15.95 Comm | 0.015629 | 0.015629 | 0.015629 | 0.0 | 4.91 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.04 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.22 Other | | 0.04017 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 217 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 : 983443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983443 -235.33929 -235.33929 -29.825188 -46.381011 14.193344 -57.287895 -235.33929 0 983500 -235.33962 -235.33962 -4.3634782 -10.705715 -6.9479297 4.5632098 -235.33962 0 983600 -235.3397 -235.3397 2.0866623 3.406371 2.6602034 0.1934126 -235.3397 0 983700 -235.33977 -235.33977 -0.35104405 -0.22307726 -0.34611291 -0.48394197 -235.33977 0 983800 -235.33977 -235.33977 0.42387028 0.61901639 0.37996234 0.27263209 -235.33977 0 983900 -235.33977 -235.33977 0.058916483 -0.052416824 0.088597836 0.14056844 -235.33977 0 984000 -235.33977 -235.33977 0.014661304 0.029970344 0.00042272889 0.01359084 -235.33977 0 984100 -235.33977 -235.33977 0.031008711 0.051189893 0.04259793 -0.00076168946 -235.33977 0 984178 -235.33977 -235.33977 -0.010556726 -0.0083496564 -0.018956927 -0.0043635955 -235.33977 0 Loop time of 0.360604 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339286172 -235.339771231 -235.339771231 Force two-norm initial, final = 0.165238 4.68625e-05 Force max component initial, final = 0.122706 4.05797e-05 Final line search alpha, max atom move = 1 4.05797e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21427 | 0.21427 | 0.21427 | 0.0 | 59.42 Neigh | 0.083556 | 0.083556 | 0.083556 | 0.0 | 23.17 Comm | 0.019487 | 0.019487 | 0.019487 | 0.0 | 5.40 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.19 Other | | 0.04249 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 354 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984178 -235.36338 -235.36338 -37.67239 -47.830118 42.240948 -107.428 -235.36338 0 984200 -235.36484 -235.36484 21.458812 14.924817 0.9605309 48.491087 -235.36484 0 984300 -235.36512 -235.36512 -6.4610188 7.8655726 -1.4343217 -25.814307 -235.36512 0 984400 -235.36516 -235.36516 0.57836984 -0.14580976 0.78327835 1.0976409 -235.36516 0 984500 -235.36516 -235.36516 0.0067136763 -0.024159511 -0.0028273261 0.047127866 -235.36516 0 984600 -235.36516 -235.36516 -0.021296751 -0.028033834 -0.034541661 -0.0013147587 -235.36516 0 984700 -235.36516 -235.36516 -7.9116651e-05 -8.9290023e-05 2.1648689e-05 -0.00016970862 -235.36516 0 984800 -235.36516 -235.36516 -1.1137721e-09 1.0638046e-08 9.9794198e-09 -2.3958782e-08 -235.36516 0 984892 -235.36516 -235.36516 -4.1717545e-11 -3.7775169e-10 -6.7489418e-11 3.2008847e-10 -235.36516 0 Loop time of 0.326246 on 1 procs for 714 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 = -235.363382784 -235.365163947 -235.365163947 Force two-norm initial, final = 0.281532 2.18435e-12 Force max component initial, final = 0.230071 8.09365e-13 Final line search alpha, max atom move = 1 8.09365e-13 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21127 | 0.21127 | 0.21127 | 0.0 | 64.76 Neigh | 0.055516 | 0.055516 | 0.055516 | 0.0 | 17.02 Comm | 0.016441 | 0.016441 | 0.016441 | 0.0 | 5.04 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.05 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.22 Other | | 0.04216 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 244 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984892 -235.39867 -235.39867 34.146964 76.917977 45.106311 -19.583397 -235.39867 0 984900 -235.39903 -235.39903 47.421422 70.262512 52.54369 19.458065 -235.39903 0 985000 -235.39907 -235.39907 -0.034175143 0.050078824 -0.056525573 -0.096078681 -235.39907 0 985100 -235.39907 -235.39907 -0.042232841 -0.034545757 -0.023360739 -0.068792028 -235.39907 0 985200 -235.39907 -235.39907 -0.0071762367 -0.010013474 -0.015527169 0.0040119327 -235.39907 0 985300 -235.39907 -235.39907 1.6560709e-05 0.00010940143 9.6144266e-07 -6.0680745e-05 -235.39907 0 985338 -235.39907 -235.39907 1.1597e-05 1.8084234e-05 7.4068791e-06 9.2998856e-06 -235.39907 0 Loop time of 0.174959 on 1 procs for 446 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.39867345 -235.399066311 -235.399066311 Force two-norm initial, final = 0.201303 6.75439e-08 Force max component initial, final = 0.16471 3.87208e-08 Final line search alpha, max atom move = 0.5 1.93604e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13445 | 0.13445 | 0.13445 | 0.0 | 76.85 Neigh | 0.0055375 | 0.0055375 | 0.0055375 | 0.0 | 3.17 Comm | 0.0079157 | 0.0079157 | 0.0079157 | 0.0 | 4.52 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.05 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.26 Other | | 0.02652 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985338 -235.43016 -235.43016 84.299296 155.17444 48.241791 49.481655 -235.43016 0 985400 -235.43032 -235.43032 -0.48099238 -0.17553423 -0.50215282 -0.7652901 -235.43032 0 985500 -235.43032 -235.43032 -0.014874162 0.1168139 -0.01594642 -0.14548996 -235.43032 0 985600 -235.43032 -235.43032 -0.13068079 -0.34704796 -0.13766291 0.092668481 -235.43032 0 985700 -235.43032 -235.43032 0.00075302764 0.0019120122 0.0030014167 -0.002654346 -235.43032 0 985774 -235.43032 -235.43032 1.3428102e-05 4.563391e-05 1.1198226e-05 -1.6547831e-05 -235.43032 0 Loop time of 0.159726 on 1 procs for 436 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.430160263 -235.43032449 -235.43032449 Force two-norm initial, final = 0.364192 7.29116e-07 Force max component initial, final = 0.332317 1.98165e-07 Final line search alpha, max atom move = 1 1.98165e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11791 | 0.11791 | 0.11791 | 0.0 | 73.82 Neigh | 0.010632 | 0.010632 | 0.010632 | 0.0 | 6.66 Comm | 0.0074861 | 0.0074861 | 0.0074861 | 0.0 | 4.69 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.04 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.23 Other | | 0.02327 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985774 -235.45334 -235.45334 84.486781 157.49166 36.188482 59.780198 -235.45334 0 985800 -235.45348 -235.45348 8.0095657 2.3290161 3.0056594 18.694022 -235.45348 0 985900 -235.4535 -235.4535 -0.082421141 -0.35965373 -0.23833207 0.35072237 -235.4535 0 986000 -235.4535 -235.4535 -0.00010801556 0.04411382 -0.044694541 0.00025667441 -235.4535 0 986100 -235.4535 -235.4535 -0.054708665 -0.093774375 -0.022204271 -0.048147349 -235.4535 0 986200 -235.4535 -235.4535 -0.053061024 -0.062086351 -0.036971987 -0.060124734 -235.4535 0 986300 -235.4535 -235.4535 -0.0089292486 -0.011544385 -0.012130672 -0.0031126893 -235.4535 0 986400 -235.4535 -235.4535 -0.015671155 -0.01802378 -0.0093846384 -0.019605048 -235.4535 0 986500 -235.4535 -235.4535 -0.00017660622 -0.0016691672 0.0016032411 -0.00046389252 -235.4535 0 986600 -235.4535 -235.4535 -1.1661745e-06 1.573583e-05 -2.7298546e-05 8.0641928e-06 -235.4535 0 986700 -235.4535 -235.4535 -4.6346619e-09 -7.3571292e-09 7.221245e-08 -7.8759307e-08 -235.4535 0 986800 -235.4535 -235.4535 -1.7528399e-10 -8.5215132e-09 4.1827391e-09 3.8129221e-09 -235.4535 0 986819 -235.4535 -235.4535 1.3534276e-09 -1.2147964e-09 1.8976428e-09 3.3774365e-09 -235.4535 0 Loop time of 0.367419 on 1 procs for 1045 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.453343458 -235.453503807 -235.453503807 Force two-norm initial, final = 0.369226 9.80942e-12 Force max component initial, final = 0.337345 7.23666e-12 Final line search alpha, max atom move = 1 7.23666e-12 Iterations, force evaluations = 1045 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28306 | 0.28306 | 0.28306 | 0.0 | 77.04 Neigh | 0.011722 | 0.011722 | 0.011722 | 0.0 | 3.19 Comm | 0.01681 | 0.01681 | 0.01681 | 0.0 | 4.58 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.05 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.25 Other | | 0.05473 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 986819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986819 -235.46762 -235.46762 57.485198 118.22064 22.141481 32.093475 -235.46762 0 986900 -235.46772 -235.46772 0.27325215 -0.04491966 -0.47060537 1.3352815 -235.46772 0 987000 -235.46772 -235.46772 -0.027241399 -0.035517419 -0.040210667 -0.0059961117 -235.46772 0 987100 -235.46772 -235.46772 -0.025321414 -0.032486453 -0.027047807 -0.016429981 -235.46772 0 987200 -235.46772 -235.46772 -0.026932163 -0.034612567 -0.027296503 -0.01888742 -235.46772 0 987236 -235.46772 -235.46772 0.0080090811 0.015576417 0.008528592 -7.7765918e-05 -235.46772 0 Loop time of 0.17484 on 1 procs for 417 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467615664 -235.467717139 -235.467717139 Force two-norm initial, final = 0.266975 3.89134e-05 Force max component initial, final = 0.253276 3.33581e-05 Final line search alpha, max atom move = 1 3.33581e-05 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13033 | 0.13033 | 0.13033 | 0.0 | 74.54 Neigh | 0.0097425 | 0.0097425 | 0.0097425 | 0.0 | 5.57 Comm | 0.0080657 | 0.0080657 | 0.0080657 | 0.0 | 4.61 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.04 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.24 Other | | 0.02622 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987236 -235.47501 -235.47501 20.039706 64.446248 8.057095 -12.384225 -235.47501 0 987300 -235.47519 -235.47519 4.7347143 2.8876156 3.2050044 8.1115229 -235.47519 0 987400 -235.47519 -235.47519 0.049611897 0.056727999 0.0043640811 0.087743612 -235.47519 0 987500 -235.47519 -235.47519 0.010939816 0.036053014 0.0074217365 -0.010655303 -235.47519 0 987599 -235.47519 -235.47519 -1.2610837e-06 2.0611217e-05 2.0052632e-05 -4.44471e-05 -235.47519 0 Loop time of 0.163152 on 1 procs for 363 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.47500834 -235.475193001 -235.475193001 Force two-norm initial, final = 0.14379 1.41091e-07 Force max component initial, final = 0.138089 9.52612e-08 Final line search alpha, max atom move = 0.5 4.76306e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10494 | 0.10494 | 0.10494 | 0.0 | 64.32 Neigh | 0.02922 | 0.02922 | 0.02922 | 0.0 | 17.91 Comm | 0.0081918 | 0.0081918 | 0.0081918 | 0.0 | 5.02 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.03 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.21 Other | | 0.02042 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 124 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 : 987599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987599 -235.4787 -235.4787 -9.5635638 22.852302 -8.2641629 -43.27883 -235.4787 0 987600 -235.47871 -235.47871 33.077502 48.828828 32.310317 18.093362 -235.47871 0 987700 -235.47906 -235.47906 -0.23330494 -0.099025697 -0.18737592 -0.41351321 -235.47906 0 987800 -235.47906 -235.47906 -0.092156917 -0.10332229 -0.052191872 -0.12095659 -235.47906 0 987900 -235.47906 -235.47906 -0.014346921 0.010533802 -0.039353081 -0.014221483 -235.47906 0 988000 -235.47906 -235.47906 0.0029584068 0.029384053 0.0053412116 -0.025850044 -235.47906 0 988100 -235.47906 -235.47906 -0.0042076042 -0.013746384 -0.014912407 0.016035978 -235.47906 0 988200 -235.47906 -235.47906 0.0016908425 0.0025598444 0.0048036908 -0.0022910078 -235.47906 0 988300 -235.47906 -235.47906 -0.00032056657 -0.00070953765 -0.00036071883 0.00010855677 -235.47906 0 988321 -235.47906 -235.47906 -7.3491209e-08 2.9625598e-06 -3.5801674e-06 3.9713397e-07 -235.47906 0 Loop time of 0.276567 on 1 procs for 722 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.478695027 -235.479061671 -235.479061671 Force two-norm initial, final = 0.110853 7.18569e-08 Force max component initial, final = 0.0927389 1.63404e-08 Final line search alpha, max atom move = 0.5 8.17018e-09 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20307 | 0.20307 | 0.20307 | 0.0 | 73.43 Neigh | 0.02081 | 0.02081 | 0.02081 | 0.0 | 7.52 Comm | 0.012665 | 0.012665 | 0.012665 | 0.0 | 4.58 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.05 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.23 Other | | 0.03926 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 92 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 : 988321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988321 -235.47844 -235.47844 3.9413749 25.23537 -23.909983 10.498738 -235.47844 0 988400 -235.47847 -235.47847 -0.021592718 0.032225911 0.056644771 -0.15364883 -235.47847 0 988500 -235.47847 -235.47847 0.0052630284 0.0058469857 0.00069708831 0.0092450113 -235.47847 0 988600 -235.47847 -235.47847 0.0018797327 0.00033557163 0.00058057448 0.0047230521 -235.47847 0 988700 -235.47847 -235.47847 0.00039389259 0.00037407015 0.00031232914 0.00049527848 -235.47847 0 988800 -235.47847 -235.47847 0.00069833758 0.00051315248 0.00072424842 0.00085761183 -235.47847 0 988900 -235.47847 -235.47847 1.1813633e-05 9.5492641e-06 1.1049469e-05 1.4842166e-05 -235.47847 0 989000 -235.47847 -235.47847 8.3783823e-06 2.2737577e-05 6.5015953e-05 -6.2618384e-05 -235.47847 0 989088 -235.47847 -235.47847 1.1612286e-05 1.1318694e-05 9.7513161e-06 1.3766849e-05 -235.47847 0 Loop time of 0.302235 on 1 procs for 767 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478442028 -235.478466324 -235.478466324 Force two-norm initial, final = 0.0780711 4.35886e-08 Force max component initial, final = 0.0540734 2.94979e-08 Final line search alpha, max atom move = 1 2.94979e-08 Iterations, force evaluations = 767 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23933 | 0.23933 | 0.23933 | 0.0 | 79.19 Neigh | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.34 Comm | 0.013102 | 0.013102 | 0.013102 | 0.0 | 4.34 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.04 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.25 Other | | 0.04792 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 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 : 989088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989088 -235.46913 -235.46913 52.092012 47.893858 -21.788668 130.17085 -235.46913 0 989100 -235.4706 -235.4706 38.29123 33.067508 29.377143 52.429038 -235.4706 0 989200 -235.47083 -235.47083 0.74964097 0.63547539 0.7919015 0.82154603 -235.47083 0 989300 -235.47083 -235.47083 0.10698858 0.29009257 -0.19566087 0.22653404 -235.47083 0 989400 -235.47083 -235.47083 -0.0072800355 -0.036348727 -0.082718003 0.097226624 -235.47083 0 989500 -235.47083 -235.47083 -0.0062397268 -0.0022229556 0.0065340461 -0.023030271 -235.47083 0 989586 -235.47083 -235.47083 -3.3027496e-05 2.5920961e-05 -9.7065262e-05 -2.7938187e-05 -235.47083 0 Loop time of 0.207019 on 1 procs for 498 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46912541 -235.47083345 -235.47083345 Force two-norm initial, final = 0.309911 5.36476e-07 Force max component initial, final = 0.278928 2.08088e-07 Final line search alpha, max atom move = 1 2.08088e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14838 | 0.14838 | 0.14838 | 0.0 | 71.67 Neigh | 0.019117 | 0.019117 | 0.019117 | 0.0 | 9.23 Comm | 0.010006 | 0.010006 | 0.010006 | 0.0 | 4.83 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.04 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.24 Other | | 0.02893 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 81 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989586 -235.45405 -235.45405 76.570161 55.458588 -16.777908 191.0298 -235.45405 0 989600 -235.45619 -235.45619 29.519383 14.846942 21.821721 51.889486 -235.45619 0 989700 -235.45669 -235.45669 3.6258221 10.745294 -4.4011418 4.5333143 -235.45669 0 989800 -235.45673 -235.45673 -0.0012887834 -0.095627343 0.06483686 0.026924133 -235.45673 0 989900 -235.45673 -235.45673 -0.51328421 -0.66130998 -0.61317129 -0.26537137 -235.45673 0 990000 -235.45673 -235.45673 -0.014967991 -0.017767601 -0.013331741 -0.013804631 -235.45673 0 990100 -235.45673 -235.45673 0.00042324248 0.00026146764 0.00057992062 0.00042833919 -235.45673 0 990200 -235.45673 -235.45673 7.7216565e-05 7.5451726e-05 5.4038389e-05 0.00010215958 -235.45673 0 990290 -235.45673 -235.45673 -8.0863783e-08 -6.2477626e-05 3.6137647e-05 2.6097387e-05 -235.45673 0 Loop time of 0.307321 on 1 procs for 704 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 = -235.454051746 -235.456727316 -235.456727316 Force two-norm initial, final = 0.440451 1.65113e-07 Force max component initial, final = 0.409382 1.33919e-07 Final line search alpha, max atom move = 1 1.33919e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20391 | 0.20391 | 0.20391 | 0.0 | 66.35 Neigh | 0.047207 | 0.047207 | 0.047207 | 0.0 | 15.36 Comm | 0.015417 | 0.015417 | 0.015417 | 0.0 | 5.02 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.04 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.21 Other | | 0.04002 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 215 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 : 990290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990290 -235.43172 -235.43172 85.323664 61.44622 -12.200686 206.72546 -235.43172 0 990300 -235.43335 -235.43335 -20.100865 -7.5820548 -5.4305245 -47.290017 -235.43335 0 990400 -235.43384 -235.43384 -6.2954794 -8.3103423 -4.2929284 -6.2831676 -235.43384 0 990500 -235.43385 -235.43385 -0.0027504321 -0.1926955 -0.34106376 0.52550796 -235.43385 0 990600 -235.43385 -235.43385 0.2246631 0.12387355 0.15846304 0.3916527 -235.43385 0 990700 -235.43385 -235.43385 -0.010522157 -0.036215298 0.047547647 -0.042898819 -235.43385 0 990800 -235.43385 -235.43385 -0.00059162504 -0.0029451923 0.0016416194 -0.0004713022 -235.43385 0 990900 -235.43385 -235.43385 -0.0077845395 -0.010091178 -0.0054431694 -0.0078192715 -235.43385 0 991000 -235.43385 -235.43385 0.010546113 0.0077150434 0.0083336588 0.015589638 -235.43385 0 991029 -235.43385 -235.43385 -0.0045409772 -3.3349814e-05 0.00015066107 -0.013740243 -235.43385 0 Loop time of 0.293074 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 = -235.431717227 -235.433853716 -235.433853716 Force two-norm initial, final = 0.474515 3.05908e-05 Force max component initial, final = 0.443071 2.94376e-05 Final line search alpha, max atom move = 1 2.94376e-05 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20666 | 0.20666 | 0.20666 | 0.0 | 70.51 Neigh | 0.030886 | 0.030886 | 0.030886 | 0.0 | 10.54 Comm | 0.014084 | 0.014084 | 0.014084 | 0.0 | 4.81 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.23 Other | | 0.04065 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 146 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 : 991029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991029 -235.39706 -235.39706 105.09448 71.543077 8.3177677 235.42259 -235.39706 0 991100 -235.39895 -235.39895 10.229072 11.761747 13.29069 5.6347782 -235.39895 0 991200 -235.39899 -235.39899 0.78288324 1.1614755 0.5492293 0.63794492 -235.39899 0 991300 -235.39899 -235.39899 -0.062573549 -0.057842296 -0.078095853 -0.0517825 -235.39899 0 991400 -235.39899 -235.39899 0.0017179538 0.0063936733 -0.00063114727 -0.00060866451 -235.39899 0 991500 -235.39899 -235.39899 0.00039239854 -0.0021023973 0.0031617347 0.00011785829 -235.39899 0 991600 -235.39899 -235.39899 -4.6815768e-05 -5.9762358e-05 0.00022734437 -0.00030802932 -235.39899 0 991700 -235.39899 -235.39899 -3.2616674e-05 3.8095638e-05 -7.5504533e-05 -6.0441129e-05 -235.39899 0 991800 -235.39899 -235.39899 -5.9248517e-06 -8.2053602e-06 -1.374749e-05 4.1782954e-06 -235.39899 0 991900 -235.39899 -235.39899 -8.4891207e-06 -6.6406691e-06 -2.2108184e-06 -1.6615875e-05 -235.39899 0 991913 -235.39899 -235.39899 -1.8691148e-07 -6.8568027e-07 -1.972372e-06 2.0973178e-06 -235.39899 0 Loop time of 0.368871 on 1 procs for 884 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 = -235.397059265 -235.398991882 -235.398991882 Force two-norm initial, final = 0.537778 6.59517e-09 Force max component initial, final = 0.504636 4.49428e-09 Final line search alpha, max atom move = 1 4.49428e-09 Iterations, force evaluations = 884 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26201 | 0.26201 | 0.26201 | 0.0 | 71.03 Neigh | 0.03397 | 0.03397 | 0.03397 | 0.0 | 9.21 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 4.77 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.04 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.23 Other | | 0.05433 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 148 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 : 991913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991913 -235.34823 -235.34823 130.325 64.759609 42.697738 283.51766 -235.34823 0 992000 -235.35024 -235.35024 -3.4045018 -2.3366371 -1.4316123 -6.445256 -235.35024 0 992100 -235.35031 -235.35031 10.693043 9.7012864 9.0560429 13.321799 -235.35031 0 992200 -235.35048 -235.35048 -0.11258257 -0.06283029 -0.012639518 -0.26227791 -235.35048 0 992300 -235.35048 -235.35048 0.0039762329 0.0041925211 -0.0077342058 0.015470383 -235.35048 0 992400 -235.35048 -235.35048 -0.015194928 -0.023325851 0.0098605889 -0.032119523 -235.35048 0 992500 -235.35048 -235.35048 0.0002839139 -0.0011539903 -0.00074718932 0.0027529214 -235.35048 0 992600 -235.35048 -235.35048 1.2276891e-06 3.2745693e-06 -4.7636743e-06 5.1721724e-06 -235.35048 0 992662 -235.35048 -235.35048 3.3440996e-06 2.9311512e-06 7.4379723e-06 -3.3682455e-07 -235.35048 0 Loop time of 0.423706 on 1 procs for 749 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.348233694 -235.350480413 -235.350480413 Force two-norm initial, final = 0.639964 1.88165e-08 Force max component initial, final = 0.607828 1.59525e-08 Final line search alpha, max atom move = 1 1.59525e-08 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24514 | 0.24514 | 0.24514 | 0.0 | 57.86 Neigh | 0.10307 | 0.10307 | 0.10307 | 0.0 | 24.33 Comm | 0.022561 | 0.022561 | 0.022561 | 0.0 | 5.32 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.04 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.19 Other | | 0.05196 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 380 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992662 -235.28672 -235.28672 145.47894 28.509318 67.955812 339.9717 -235.28672 0 992700 -235.28934 -235.28934 -7.1562207 -17.263994 -24.873771 20.669103 -235.28934 0 992800 -235.28964 -235.28964 13.4781 15.510807 17.207054 7.7164384 -235.28964 0 992900 -235.28975 -235.28975 -8.0393766 -6.9465753 -6.368192 -10.803362 -235.28975 0 993000 -235.2898 -235.2898 -3.402887 -6.1526706 -8.1535182 4.0975279 -235.2898 0 993100 -235.28998 -235.28998 -1.5993975 -1.5315406 -0.95487852 -2.3117734 -235.28998 0 993200 -235.29 -235.29 -1.5335907 0.3772685 -3.1116788 -1.8663618 -235.29 0 993300 -235.29 -235.29 -0.015341779 -0.067541782 0.025563443 -0.0040469995 -235.29 0 993400 -235.29 -235.29 -0.0055208624 -0.0037540484 -0.0044422278 -0.0083663111 -235.29 0 993492 -235.29 -235.29 0.0061235098 0.0059321427 0.0070911165 0.0053472704 -235.29 0 Loop time of 0.492003 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.286722546 -235.290000954 -235.290000954 Force two-norm initial, final = 0.757771 2.29714e-05 Force max component initial, final = 0.729013 1.52093e-05 Final line search alpha, max atom move = 1 1.52093e-05 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25049 | 0.25049 | 0.25049 | 0.0 | 50.91 Neigh | 0.16117 | 0.16117 | 0.16117 | 0.0 | 32.76 Comm | 0.028616 | 0.028616 | 0.028616 | 0.0 | 5.82 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.17 Other | | 0.05078 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 691 Dangerous builds = 615 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993492 -235.22225 -235.22225 248.67546 94.9198 153.46716 497.63941 -235.22225 0 993500 -235.22849 -235.22849 -77.596384 -51.063195 -104.91968 -76.806276 -235.22849 0 993600 -235.22979 -235.22979 12.735693 5.2926021 2.6705084 30.243968 -235.22979 0 993700 -235.22992 -235.22992 -1.5291047 -1.6721527 -2.232706 -0.68245529 -235.22992 0 993800 -235.22997 -235.22997 -0.047673156 0.033351242 0.18459623 -0.36096694 -235.22997 0 993900 -235.22997 -235.22997 -0.051830239 -0.091244969 -0.038194357 -0.026051391 -235.22997 0 994000 -235.22997 -235.22997 -0.10516836 -0.18408143 -0.016256007 -0.11516765 -235.22997 0 994100 -235.22997 -235.22997 -0.041667382 -0.063064967 -0.010161331 -0.051775848 -235.22997 0 994200 -235.22997 -235.22997 -0.0082590776 0.046264854 -0.028041878 -0.043000209 -235.22997 0 994300 -235.22997 -235.22997 -0.0063739616 0.0029458032 -0.0045465244 -0.017521164 -235.22997 0 994400 -235.22997 -235.22997 -2.8624054e-06 -3.1972969e-05 0.00022765433 -0.00020426858 -235.22997 0 994477 -235.22997 -235.22997 5.0204601e-07 -5.1981912e-06 7.9144669e-06 -1.2101377e-06 -235.22997 0 Loop time of 0.430409 on 1 procs for 985 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 = -235.222250232 -235.229966998 -235.229966998 Force two-norm initial, final = 1.1514 3.17755e-08 Force max component initial, final = 1.06735 1.69814e-08 Final line search alpha, max atom move = 1 1.69814e-08 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29046 | 0.29046 | 0.29046 | 0.0 | 67.48 Neigh | 0.056433 | 0.056433 | 0.056433 | 0.0 | 13.11 Comm | 0.025984 | 0.025984 | 0.025984 | 0.0 | 6.04 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.04 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.22 Other | | 0.05644 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 248 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994477 -235.1787 -235.1787 368.10797 203.34967 238.99281 661.98142 -235.1787 0 994500 -235.1938 -235.1938 -27.099913 -18.251931 -25.813603 -37.234204 -235.1938 0 994600 -235.19626 -235.19626 1.2082922 1.0910444 4.2224716 -1.6886393 -235.19626 0 994700 -235.19631 -235.19631 -0.36105588 -0.19713586 -0.37568122 -0.51035056 -235.19631 0 994800 -235.19632 -235.19632 -0.056255901 -0.11730226 0.063100486 -0.11456593 -235.19632 0 994900 -235.19632 -235.19632 -0.65866877 -0.75608653 -0.62615499 -0.59376479 -235.19632 0 995000 -235.20027 -235.20027 66.439658 54.034079 74.691427 70.593468 -235.20027 0 995100 -235.20064 -235.20064 9.0763407 6.8660967 6.0873048 14.275621 -235.20064 0 995200 -235.20142 -235.20142 -1.6062701 -4.6637181 -6.0567254 5.9016333 -235.20142 0 995300 -235.20154 -235.20154 -0.57234513 -1.2001326 -1.4989146 0.98201179 -235.20154 0 995400 -235.20162 -235.20162 -8.0460275 -6.2185128 -9.8229421 -8.0966275 -235.20162 0 995500 -235.20162 -235.20162 -0.17324274 -0.058286545 -0.2172599 -0.24418177 -235.20162 0 995600 -235.20162 -235.20162 -0.0067227891 -0.056510531 0.040752028 -0.0044098649 -235.20162 0 995700 -235.20162 -235.20162 -0.0056601775 -0.0066607516 -0.0054273599 -0.0048924209 -235.20162 0 995800 -235.20162 -235.20162 -0.00016535696 -0.00017164598 -0.00014776966 -0.00017665523 -235.20162 0 995885 -235.20162 -235.20162 6.6348618e-09 -3.3972661e-07 4.4879729e-09 3.5514322e-07 -235.20162 0 Loop time of 0.698323 on 1 procs for 1408 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.178699432 -235.201619856 -235.201619856 Force two-norm initial, final = 1.59285 9.14878e-09 Force max component initial, final = 1.42053 3.35331e-09 Final line search alpha, max atom move = 0.5 1.67665e-09 Iterations, force evaluations = 1408 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41013 | 0.41013 | 0.41013 | 0.0 | 58.73 Neigh | 0.17197 | 0.17197 | 0.17197 | 0.0 | 24.63 Comm | 0.037234 | 0.037234 | 0.037234 | 0.0 | 5.33 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.19 Other | | 0.07741 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8292 ave 8292 max 8292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8292 Ave neighs/atom = 71.4828 Neighbor list builds = 750 Dangerous builds = 633 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995885 -235.16984 -235.16984 305.40798 190.32201 229.80346 496.09848 -235.16984 0 995900 -235.17562 -235.17562 -3.642556 45.873394 -40.357846 -16.443216 -235.17562 0 996000 -235.19353 -235.19353 -7.3833974 -8.4883529 -9.8066659 -3.8551735 -235.19353 0 996100 -235.19365 -235.19365 0.21035642 -0.056881309 0.70590999 -0.017959422 -235.19365 0 996200 -235.19365 -235.19365 0.16132247 0.11783391 0.23819995 0.12793355 -235.19365 0 996300 -235.19365 -235.19365 0.00060863007 -0.0034135539 0.0055387468 -0.00029930269 -235.19365 0 996400 -235.19365 -235.19365 1.2289152e-05 -2.1450904e-05 -0.00011562465 0.00017394301 -235.19365 0 996500 -235.19365 -235.19365 6.423938e-07 8.823251e-07 1.7537222e-06 -7.0886595e-07 -235.19365 0 996581 -235.19365 -235.19365 -3.7691268e-07 -3.3843482e-07 -3.0482708e-07 -4.8747614e-07 -235.19365 0 Loop time of 0.310784 on 1 procs for 696 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 = -235.169838283 -235.193646645 -235.193646645 Force two-norm initial, final = 1.25401 1.62333e-09 Force max component initial, final = 1.06561 1.04826e-09 Final line search alpha, max atom move = 1 1.04826e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21197 | 0.21197 | 0.21197 | 0.0 | 68.20 Neigh | 0.039502 | 0.039502 | 0.039502 | 0.0 | 12.71 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 4.87 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.04 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.22 Other | | 0.04337 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 187 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996581 -235.19332 -235.19332 -23.335913 -17.915482 -20.485957 -31.6063 -235.19332 0 996600 -235.19333 -235.19333 -0.29512374 -0.55727645 0.8625563 -1.1906511 -235.19333 0 996700 -235.19334 -235.19334 -0.22824452 -0.60429655 0.19768874 -0.27812574 -235.19334 0 996800 -235.19334 -235.19334 -0.070089126 -0.097992165 -0.16150452 0.049229304 -235.19334 0 996900 -235.19334 -235.19334 -0.11780081 -0.18873762 -0.14376081 -0.020904005 -235.19334 0 997000 -235.19334 -235.19334 -0.0051657028 -0.0048497045 -0.0095090091 -0.0011383947 -235.19334 0 997100 -235.19334 -235.19334 -0.0014611499 -0.00027785884 -0.0049019868 0.00079639597 -235.19334 0 997200 -235.19334 -235.19334 -0.0038889938 -0.008990107 -4.9618805e-05 -0.0026272555 -235.19334 0 997235 -235.19334 -235.19334 0.00065763015 0.0045134208 0.00042338403 -0.0029639143 -235.19334 0 Loop time of 0.22967 on 1 procs for 654 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193317158 -235.193335944 -235.193335944 Force two-norm initial, final = 0.0900126 1.18024e-05 Force max component initial, final = 0.0679123 9.69765e-06 Final line search alpha, max atom move = 1 9.69765e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18037 | 0.18037 | 0.18037 | 0.0 | 78.53 Neigh | 0.0040393 | 0.0040393 | 0.0040393 | 0.0 | 1.76 Comm | 0.010105 | 0.010105 | 0.010105 | 0.0 | 4.40 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.05 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.26 Other | | 0.03444 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997235 -235.19222 -235.19222 276.27272 194.84927 230.69111 403.27778 -235.19222 0 997300 -235.19435 -235.19435 -28.359251 -39.458761 -40.643123 -4.9758697 -235.19435 0 997400 -235.1949 -235.1949 -1.6009505 -8.985889 -0.030406509 4.213444 -235.1949 0 997500 -235.19493 -235.19493 -0.66872469 -0.6849602 -0.49730917 -0.82390469 -235.19493 0 997600 -235.19493 -235.19493 -0.15231688 -0.27381301 -0.18085409 -0.0022835387 -235.19493 0 997700 -235.19493 -235.19493 0.0054632648 0.0059651339 0.045885486 -0.035460826 -235.19493 0 997790 -235.19493 -235.19493 0.031145998 0.013074482 0.041182819 0.039180693 -235.19493 0 Loop time of 0.312001 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.1922166 -235.194931731 -235.194931731 Force two-norm initial, final = 1.08789 0.000131223 Force max component initial, final = 0.866492 8.85082e-05 Final line search alpha, max atom move = 1 8.85082e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17883 | 0.17883 | 0.17883 | 0.0 | 57.32 Neigh | 0.078205 | 0.078205 | 0.078205 | 0.0 | 25.07 Comm | 0.017013 | 0.017013 | 0.017013 | 0.0 | 5.45 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.20 Other | | 0.03721 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 313 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997790 -235.1953 -235.1953 277.01202 207.81438 232.34938 390.8723 -235.1953 0 997800 -235.19598 -235.19598 14.262389 23.388796 24.014826 -4.6164564 -235.19598 0 997900 -235.19759 -235.19759 1.4315333 1.0043973 1.0081653 2.2820372 -235.19759 0 998000 -235.19764 -235.19764 0.057075754 -0.01681668 0.11925586 0.068788081 -235.19764 0 998100 -235.19764 -235.19764 -0.098360332 0.031493515 -0.13412866 -0.19244585 -235.19764 0 998200 -235.19764 -235.19764 -0.0052157541 -0.059895754 0.035762604 0.008485887 -235.19764 0 998300 -235.19764 -235.19764 -0.0020207593 -0.0051968964 -0.0046025328 0.0037371513 -235.19764 0 998400 -235.19764 -235.19764 -0.00506175 -0.0088972988 -0.0049852437 -0.0013027074 -235.19764 0 998500 -235.19764 -235.19764 3.9637662e-05 -0.001366332 0.00074239281 0.00074285216 -235.19764 0 998567 -235.19764 -235.19764 0.00014032221 0.00014924976 0.00013324562 0.00013847124 -235.19764 0 Loop time of 0.354024 on 1 procs for 777 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 = -235.19529696 -235.197638785 -235.197638785 Force two-norm initial, final = 1.07945 5.25978e-07 Force max component initial, final = 0.840148 3.20929e-07 Final line search alpha, max atom move = 1 3.20929e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23497 | 0.23497 | 0.23497 | 0.0 | 66.37 Neigh | 0.053067 | 0.053067 | 0.053067 | 0.0 | 14.99 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 5.01 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.04 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.22 Other | | 0.04732 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 225 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998567 -235.19895 -235.19895 260.26359 202.82049 218.47205 359.49822 -235.19895 0 998600 -235.20067 -235.20067 -24.305074 -22.353521 -22.128304 -28.433398 -235.20067 0 998700 -235.20077 -235.20077 2.8615822 6.2070232 6.3148085 -3.9370851 -235.20077 0 998800 -235.20082 -235.20082 -0.42471667 -0.54952336 -0.54554248 -0.17908416 -235.20082 0 998900 -235.20082 -235.20082 -0.025795243 -0.0041296095 -0.011515206 -0.061740913 -235.20082 0 999000 -235.20082 -235.20082 -0.057277733 0.014841116 -0.15616089 -0.030513427 -235.20082 0 999100 -235.20082 -235.20082 -0.022419751 -0.047851072 0.012697133 -0.032105314 -235.20082 0 999200 -235.20082 -235.20082 -0.065979619 -0.036997595 -0.096829364 -0.064111897 -235.20082 0 999300 -235.20082 -235.20082 0.026347902 0.02461934 0.040946521 0.013477846 -235.20082 0 999400 -235.20082 -235.20082 0.015237639 0.044573388 0.0092726216 -0.0081330913 -235.20082 0 999500 -235.20082 -235.20082 0.0046252342 0.0053872648 -0.0041888377 0.012677276 -235.20082 0 999600 -235.20082 -235.20082 0.051982469 0.044352083 0.055373091 0.056222233 -235.20082 0 999700 -235.20082 -235.20082 0.0061170759 -0.013009371 0.019726786 0.011633813 -235.20082 0 999800 -235.20082 -235.20082 -0.00044236914 -0.00034125144 -0.00040679862 -0.00057905736 -235.20082 0 999900 -235.20082 -235.20082 -5.9491336e-05 -5.7176986e-06 -0.0001105919 -6.2164411e-05 -235.20082 0 999937 -235.20082 -235.20082 1.2756055e-05 6.1835923e-06 2.0098345e-05 1.1986229e-05 -235.20082 0 Loop time of 0.523346 on 1 procs for 1370 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 = -235.198950947 -235.200823965 -235.200823965 Force two-norm initial, final = 1.00844 9.2066e-08 Force max component initial, final = 0.772995 4.32252e-08 Final line search alpha, max atom move = 1 4.32252e-08 Iterations, force evaluations = 1370 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36072 | 0.36072 | 0.36072 | 0.0 | 68.93 Neigh | 0.065091 | 0.065091 | 0.065091 | 0.0 | 12.44 Comm | 0.025696 | 0.025696 | 0.025696 | 0.0 | 4.91 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.04 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.22 Other | | 0.07045 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 272 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999937 -235.20267 -235.20267 226.70723 181.39233 190.79156 307.93781 -235.20267 0 1000000 -235.20394 -235.20394 0.54714435 1.044707 1.0485679 -0.45184187 -235.20394 0 1000100 -235.20399 -235.20399 -0.25808176 -1.8018585 1.5311559 -0.50354272 -235.20399 0 1000200 -235.20399 -235.20399 -1.9045563 -2.1230598 -1.5785937 -2.0120154 -235.20399 0 1000300 -235.20399 -235.20399 -0.023425438 -0.026491759 -0.026744556 -0.017039998 -235.20399 0 1000400 -235.20399 -235.20399 -0.006273959 -0.014417467 0.0025233153 -0.0069277258 -235.20399 0 1000500 -235.20399 -235.20399 5.9884654e-05 0.00049270414 0.0013078687 -0.0016209188 -235.20399 0 1000563 -235.20399 -235.20399 7.6140182e-05 6.0561172e-05 8.5387569e-05 8.2471804e-05 -235.20399 0 Loop time of 0.265 on 1 procs for 626 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202672631 -235.203987685 -235.203987685 Force two-norm initial, final = 0.874917 2.98518e-07 Force max component initial, final = 0.662355 1.83699e-07 Final line search alpha, max atom move = 1 1.83699e-07 Iterations, force evaluations = 626 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17747 | 0.17747 | 0.17747 | 0.0 | 66.97 Neigh | 0.037607 | 0.037607 | 0.037607 | 0.0 | 14.19 Comm | 0.014184 | 0.014184 | 0.014184 | 0.0 | 5.35 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.22 Other | | 0.03508 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 162 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 : 1000563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000563 -235.20597 -235.20597 178.70803 146.31601 150.88723 238.92086 -235.20597 0 1000600 -235.20666 -235.20666 6.3299015 0.96061393 2.2940312 15.735059 -235.20666 0 1000700 -235.20673 -235.20673 -0.20616719 -0.51491963 -0.28391073 0.1803288 -235.20673 0 1000800 -235.20673 -235.20673 0.069921261 0.10093759 0.071489303 0.037336892 -235.20673 0 1000900 -235.20673 -235.20673 -0.045665141 -0.049816405 -0.046657836 -0.040521181 -235.20673 0 1001000 -235.20673 -235.20673 -0.0011606304 -0.0029181718 -0.0027719475 0.0022082281 -235.20673 0 1001100 -235.20673 -235.20673 0.00037065346 0.00023909528 0.00016356068 0.00070930444 -235.20673 0 1001126 -235.20673 -235.20673 0.00021971094 0.00060211951 0.00072565235 -0.00066863904 -235.20673 0 Loop time of 0.21426 on 1 procs for 563 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 = -235.205966694 -235.206728913 -235.206728913 Force two-norm initial, final = 0.687277 2.49353e-06 Force max component initial, final = 0.514056 1.56153e-06 Final line search alpha, max atom move = 1 1.56153e-06 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1536 | 0.1536 | 0.1536 | 0.0 | 71.69 Neigh | 0.02026 | 0.02026 | 0.02026 | 0.0 | 9.46 Comm | 0.010172 | 0.010172 | 0.010172 | 0.0 | 4.75 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.05 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.23 Other | | 0.02963 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 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 : 1001126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001126 -235.20824 -235.20824 112.05653 94.10702 94.124906 147.93765 -235.20824 0 1001200 -235.20852 -235.20852 -0.69383295 -0.78426388 -0.87935595 -0.41787903 -235.20852 0 1001300 -235.20853 -235.20853 -0.085935442 -0.14350423 0.028528706 -0.14283081 -235.20853 0 1001400 -235.20853 -235.20853 0.013160483 0.074162576 0.051194557 -0.085875683 -235.20853 0 1001500 -235.20853 -235.20853 0.0054842056 -0.073320518 -0.01975634 0.10952948 -235.20853 0 1001575 -235.20853 -235.20853 -0.001105305 0.00069629993 0.0016238959 -0.0056361107 -235.20853 0 Loop time of 0.187792 on 1 procs for 449 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 = -235.208238441 -235.208525967 -235.208525967 Force two-norm initial, final = 0.429869 1.3513e-05 Force max component initial, final = 0.318373 1.21304e-05 Final line search alpha, max atom move = 1 1.21304e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12969 | 0.12969 | 0.12969 | 0.0 | 69.06 Neigh | 0.023159 | 0.023159 | 0.023159 | 0.0 | 12.33 Comm | 0.0090868 | 0.0090868 | 0.0090868 | 0.0 | 4.84 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.22 Other | | 0.02539 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 102 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 : 1001575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001575 -235.20888 -235.20888 22.948646 19.753969 19.04581 30.046158 -235.20888 0 1001600 -235.20889 -235.20889 0.5255423 0.3423001 -1.2710046 2.5053314 -235.20889 0 1001700 -235.20889 -235.20889 0.050752999 0.075988112 0.021475213 0.054795671 -235.20889 0 1001800 -235.20889 -235.20889 0.0052323051 -0.010309574 0.027359305 -0.0013528153 -235.20889 0 1001900 -235.20889 -235.20889 0.036566638 0.019624384 0.042921849 0.047153681 -235.20889 0 1001950 -235.20889 -235.20889 9.2558584e-06 0.00051684191 -0.00081938582 0.00033031149 -235.20889 0 Loop time of 0.154159 on 1 procs for 375 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 = -235.208877128 -235.208889005 -235.208889005 Force two-norm initial, final = 0.0879163 2.2157e-06 Force max component initial, final = 0.0646711 1.76368e-06 Final line search alpha, max atom move = 1 1.76368e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11934 | 0.11934 | 0.11934 | 0.0 | 77.41 Neigh | 0.0040274 | 0.0040274 | 0.0040274 | 0.0 | 2.61 Comm | 0.0068431 | 0.0068431 | 0.0068431 | 0.0 | 4.44 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.04 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.25 Other | | 0.0235 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001950 -235.20755 -235.20755 -77.131464 -65.732889 -65.163546 -100.49796 -235.20755 0 1002000 -235.20767 -235.20767 3.536253 2.7235451 4.6908638 3.1943502 -235.20767 0 1002100 -235.20768 -235.20768 0.26639249 0.056716061 0.17537559 0.56708583 -235.20768 0 1002200 -235.20768 -235.20768 -0.069529134 -0.12375995 -0.076817171 -0.0080102819 -235.20768 0 1002300 -235.20768 -235.20768 -0.089583231 -0.1024466 -0.086188699 -0.080114397 -235.20768 0 1002400 -235.20768 -235.20768 0.00060758497 -0.0076655191 0.0086544841 0.00083378994 -235.20768 0 1002500 -235.20768 -235.20768 0.00058351942 0.00013369563 0.00040728949 0.0012095731 -235.20768 0 1002600 -235.20768 -235.20768 1.9029962e-05 1.4890492e-05 1.3836562e-06 4.0815738e-05 -235.20768 0 1002658 -235.20768 -235.20768 8.4943998e-07 9.0033649e-07 8.5971413e-07 7.8826933e-07 -235.20768 0 Loop time of 0.244907 on 1 procs for 708 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.207550658 -235.207678306 -235.207678306 Force two-norm initial, final = 0.295134 1.81055e-08 Force max component initial, final = 0.216317 3.44683e-09 Final line search alpha, max atom move = 0.5 1.72342e-09 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18773 | 0.18773 | 0.18773 | 0.0 | 76.65 Neigh | 0.009357 | 0.009357 | 0.009357 | 0.0 | 3.82 Comm | 0.011089 | 0.011089 | 0.011089 | 0.0 | 4.53 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.05 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.27 Other | | 0.03595 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 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 : 1002658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002658 -235.20474 -235.20474 -159.72884 -133.89648 -136.80796 -208.48207 -235.20474 0 1002700 -235.20526 -235.20526 -1.4069428 -5.1205279 -1.6274028 2.5271023 -235.20526 0 1002800 -235.20528 -235.20528 0.064242311 -0.086359909 0.25306915 0.026017693 -235.20528 0 1002900 -235.20528 -235.20528 -0.14564179 -0.17951049 -0.12189102 -0.13552387 -235.20528 0 1003000 -235.20528 -235.20528 0.0016457373 -0.042651403 0.017892573 0.029696042 -235.20528 0 1003100 -235.20528 -235.20528 -0.018102863 -0.013899595 -0.021400651 -0.019008342 -235.20528 0 1003200 -235.20528 -235.20528 -0.00082928893 -0.0042545646 -0.0027676912 0.004534389 -235.20528 0 1003300 -235.20528 -235.20528 -0.0014044861 -0.0020005954 0.0015811519 -0.0037940148 -235.20528 0 1003375 -235.20528 -235.20528 4.3069408e-05 0.00025957991 0.00031055156 -0.00044092324 -235.20528 0 Loop time of 0.298518 on 1 procs for 717 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.204740245 -235.2052848 -235.2052848 Force two-norm initial, final = 0.611272 2.85273e-06 Force max component initial, final = 0.448704 9.48863e-07 Final line search alpha, max atom move = 0.5 4.74432e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21983 | 0.21983 | 0.21983 | 0.0 | 73.64 Neigh | 0.019634 | 0.019634 | 0.019634 | 0.0 | 6.58 Comm | 0.014086 | 0.014086 | 0.014086 | 0.0 | 4.72 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.04 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.24 Other | | 0.04414 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003375 -235.20121 -235.20121 -218.99467 -179.88761 -189.28374 -287.81266 -235.20121 0 1003400 -235.20186 -235.20186 6.6708686 9.6998813 9.7791852 0.53353912 -235.20186 0 1003500 -235.20208 -235.20208 -8.0499314 -7.642299 -7.648615 -8.8588802 -235.20208 0 1003600 -235.20214 -235.20214 -1.6233471 -5.1098447 -5.1715709 5.4113742 -235.20214 0 1003700 -235.20223 -235.20223 0.29930343 -0.27778929 5.5833293 -4.4076297 -235.20223 0 1003800 -235.20226 -235.20226 0.74451197 0.85202375 -0.31857603 1.7000882 -235.20226 0 1003900 -235.20226 -235.20226 0.065557877 0.17277802 -0.014493498 0.038389114 -235.20226 0 1004000 -235.20226 -235.20226 0.069132925 -0.017115023 0.15841011 0.066103689 -235.20226 0 1004100 -235.20226 -235.20226 -0.26576741 -0.17637471 -0.38380217 -0.23712536 -235.20226 0 1004200 -235.20226 -235.20226 -6.3111703e-05 0.032558699 -0.027095129 -0.0056529054 -235.20226 0 1004300 -235.20226 -235.20226 -0.0021276745 -0.0025062208 -0.002063662 -0.0018131406 -235.20226 0 1004399 -235.20226 -235.20226 -0.00015737074 -0.00041392476 0.00022069494 -0.00027888241 -235.20226 0 Loop time of 0.541774 on 1 procs for 1024 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201205622 -235.202263707 -235.202263707 Force two-norm initial, final = 0.839122 1.25746e-06 Force max component initial, final = 0.61932 8.9049e-07 Final line search alpha, max atom move = 1 8.9049e-07 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29484 | 0.29484 | 0.29484 | 0.0 | 54.42 Neigh | 0.15631 | 0.15631 | 0.15631 | 0.0 | 28.85 Comm | 0.030311 | 0.030311 | 0.030311 | 0.0 | 5.59 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.18 Other | | 0.05922 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 638 Dangerous builds = 618 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004399 -235.19743 -235.19743 -261.37774 -210.39535 -227.22958 -346.50828 -235.19743 0 1004400 -235.19761 -235.19761 -79.381712 -33.860681 -48.735203 -155.54925 -235.19761 0 1004500 -235.1988 -235.1988 -8.6118092 -10.49737 -10.615275 -4.7227825 -235.1988 0 1004600 -235.19886 -235.19886 -3.111401 0.24563313 0.38412292 -9.963959 -235.19886 0 1004700 -235.1989 -235.1989 20.205561 23.064207 23.274409 14.278067 -235.1989 0 1004800 -235.19903 -235.19903 0.024985653 -0.037984433 0.10977132 0.0031700715 -235.19903 0 1004900 -235.19903 -235.19903 0.1107091 -0.1706016 -0.11608747 0.61881637 -235.19903 0 1005000 -235.19903 -235.19903 -0.031319526 0.093244063 -0.10211014 -0.085092497 -235.19903 0 1005100 -235.19903 -235.19903 -0.023948975 -0.03056792 -0.041708995 0.00042998817 -235.19903 0 1005200 -235.19903 -235.19903 3.0001817e-05 -0.00068745278 0.0010625518 -0.00028509361 -235.19903 0 1005300 -235.19903 -235.19903 0.00019467299 0.00016708001 0.00019108068 0.00022585827 -235.19903 0 1005358 -235.19903 -235.19903 1.270509e-06 1.1621306e-06 1.0083227e-06 1.6410737e-06 -235.19903 0 Loop time of 0.550014 on 1 procs for 959 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197429961 -235.199032424 -235.199032424 Force two-norm initial, final = 1.00323 1.03937e-08 Force max component initial, final = 0.745422 3.52985e-09 Final line search alpha, max atom move = 1 3.52985e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28734 | 0.28734 | 0.28734 | 0.0 | 52.24 Neigh | 0.17113 | 0.17113 | 0.17113 | 0.0 | 31.11 Comm | 0.031235 | 0.031235 | 0.031235 | 0.0 | 5.68 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.18 Other | | 0.05917 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 663 Dangerous builds = 642 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005358 -235.19398 -235.19398 -280.83916 -218.50567 -246.19974 -377.81208 -235.19398 0 1005400 -235.19572 -235.19572 -9.2821225 -8.4747754 -8.4548724 -10.91672 -235.19572 0 1005500 -235.1958 -235.1958 -2.7831016 -7.1431708 -7.4165423 6.2104085 -235.1958 0 1005600 -235.19584 -235.19584 5.5370201 7.3495257 7.4960465 1.765488 -235.19584 0 1005700 -235.19596 -235.19596 -19.270712 -23.011546 -23.352056 -11.448533 -235.19596 0 1005800 -235.19604 -235.19604 -0.32918026 -0.40759489 0.0033314185 -0.58327731 -235.19604 0 1005900 -235.19604 -235.19604 -0.025895488 -0.084765875 -0.014628466 0.021707877 -235.19604 0 1006000 -235.19604 -235.19604 -0.39265042 -0.38043208 -0.44844563 -0.34907354 -235.19604 0 1006100 -235.19604 -235.19604 0.0058823029 -0.0018496629 0.01483644 0.004660132 -235.19604 0 1006200 -235.19604 -235.19604 0.071717205 0.099206673 0.056381934 0.059563009 -235.19604 0 1006300 -235.19604 -235.19604 0.014273077 -0.032593968 0.034799508 0.040613692 -235.19604 0 1006400 -235.19604 -235.19604 0.0020451242 0.0049296683 0.0022750597 -0.0010693554 -235.19604 0 1006500 -235.19604 -235.19604 0.0025651874 0.010959509 0.0031016158 -0.0063655629 -235.19604 0 1006554 -235.19604 -235.19604 0.0020475272 0.0010353684 -0.00091075667 0.0060179699 -235.19604 0 Loop time of 0.648211 on 1 procs for 1196 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 = -235.193984833 -235.196044753 -235.196044753 Force two-norm initial, final = 1.0815 1.36529e-05 Force max component initial, final = 0.812501 1.29404e-05 Final line search alpha, max atom move = 1 1.29404e-05 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36317 | 0.36317 | 0.36317 | 0.0 | 56.03 Neigh | 0.17514 | 0.17514 | 0.17514 | 0.0 | 27.02 Comm | 0.035493 | 0.035493 | 0.035493 | 0.0 | 5.48 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.03 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.18 Other | | 0.07304 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 717 Dangerous builds = 688 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006554 -235.19152 -235.19152 -276.84309 -203.15069 -245.44158 -381.937 -235.19152 0 1006600 -235.19261 -235.19261 -13.956473 -31.608268 -34.031878 23.770727 -235.19261 0 1006700 -235.19326 -235.19326 13.83853 18.54309 19.380639 3.5918603 -235.19326 0 1006800 -235.19348 -235.19348 -10.993853 -9.9245281 -9.8917565 -13.165275 -235.19348 0 1006900 -235.19357 -235.19357 -3.1964585 -7.5065061 -8.0994213 6.016552 -235.19357 0 1007000 -235.19374 -235.19374 8.164428 3.1544075 2.595939 18.742938 -235.19374 0 1007100 -235.19386 -235.19386 -0.20840104 -0.1433402 -0.26981499 -0.21204794 -235.19386 0 1007200 -235.19386 -235.19386 0.81137349 0.093721475 0.46158316 1.8788158 -235.19386 0 1007300 -235.19386 -235.19386 0.15271743 -0.097294115 0.37039412 0.18505227 -235.19386 0 1007400 -235.19386 -235.19386 0.00090364513 -0.0010185877 0.0010540058 0.0026755173 -235.19386 0 1007477 -235.19386 -235.19386 -0.000310786 -0.00082996242 -0.0020273227 0.0019249271 -235.19386 0 Loop time of 0.611585 on 1 procs for 923 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191519386 -235.193858102 -235.193858102 Force two-norm initial, final = 1.07329 6.4248e-06 Force max component initial, final = 0.821078 4.35723e-06 Final line search alpha, max atom move = 1 4.35723e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28773 | 0.28773 | 0.28773 | 0.0 | 47.05 Neigh | 0.22672 | 0.22672 | 0.22672 | 0.0 | 37.07 Comm | 0.036855 | 0.036855 | 0.036855 | 0.0 | 6.03 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.06 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.15 Other | | 0.059 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 935 Dangerous builds = 886 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007477 -235.1911 -235.1911 -263.99468 -175.17418 -230.49772 -386.31213 -235.1911 0 1007500 -235.19265 -235.19265 127.69875 105.0199 102.58055 175.49579 -235.19265 0 1007600 -235.19445 -235.19445 -4.2510331 -4.717915 -4.8586885 -3.1764959 -235.19445 0 1007700 -235.19447 -235.19447 -0.026303742 -0.53783532 0.0016041821 0.45731991 -235.19447 0 1007800 -235.19447 -235.19447 0.56600777 0.58386703 0.77500529 0.339151 -235.19447 0 1007900 -235.19447 -235.19447 0.01938391 0.023256368 0.017091338 0.017804024 -235.19447 0 1008000 -235.19447 -235.19447 0.03584932 0.033065218 0.047610879 0.026871862 -235.19447 0 1008100 -235.19447 -235.19447 0.041694198 0.046241141 0.048958831 0.029882624 -235.19447 0 1008200 -235.19447 -235.19447 0.0030168729 0.015665767 -0.10833072 0.10171557 -235.19447 0 1008300 -235.19447 -235.19447 0.0062409149 0.0025662122 0.012476738 0.0036797949 -235.19447 0 1008400 -235.19447 -235.19447 0.0041105725 -0.011846057 0.021366512 0.0028112627 -235.19447 0 1008455 -235.19447 -235.19447 -0.00050819457 -0.0026034446 0.002530464 -0.0014516031 -235.19447 0 Loop time of 0.398686 on 1 procs for 978 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 = -235.191098836 -235.194474162 -235.194474162 Force two-norm initial, final = 1.04233 8.74233e-06 Force max component initial, final = 0.830176 5.5918e-06 Final line search alpha, max atom move = 1 5.5918e-06 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28138 | 0.28138 | 0.28138 | 0.0 | 70.58 Neigh | 0.042214 | 0.042214 | 0.042214 | 0.0 | 10.59 Comm | 0.019074 | 0.019074 | 0.019074 | 0.0 | 4.78 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.05 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.23 Other | | 0.05492 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 195 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 : 1008455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008455 -235.20239 -235.20239 -292.49535 -167.93594 -227.23276 -482.31735 -235.20239 0 1008500 -235.20581 -235.20581 -74.434018 -87.659202 -93.216101 -42.42675 -235.20581 0 1008600 -235.20912 -235.20912 -19.88885 -2.4012058 1.889937 -59.155281 -235.20912 0 1008700 -235.21053 -235.21053 23.346165 13.652651 11.859666 44.526179 -235.21053 0 1008800 -235.21119 -235.21119 -21.500871 -25.588111 -26.923822 -11.990679 -235.21119 0 1008900 -235.21257 -235.21257 -8.0683193 -6.4144655 -12.091403 -5.6990892 -235.21257 0 1009000 -235.21273 -235.21273 2.1010285 -6.5255564 10.110745 2.7178965 -235.21273 0 1009100 -235.21276 -235.21276 -0.62809165 -0.44220942 -0.5859263 -0.85613924 -235.21276 0 1009200 -235.21277 -235.21277 -0.047787618 -0.037255629 -0.060124349 -0.045982876 -235.21277 0 1009300 -235.21277 -235.21277 0.06920728 -0.078385159 0.12979433 0.15621267 -235.21277 0 1009400 -235.21277 -235.21277 0.25569576 0.1329997 0.98728516 -0.35319758 -235.21277 0 1009500 -235.2138 -235.2138 47.92688 65.729804 32.492066 45.558768 -235.2138 0 1009600 -235.2145 -235.2145 -2.1396155 -5.6835053 -6.8375656 6.1022243 -235.2145 0 1009700 -235.21652 -235.21652 10.744972 8.5408695 7.5345965 16.159449 -235.21652 0 1009800 -235.21658 -235.21658 -6.9724183 -8.2527844 -9.0347501 -3.6297203 -235.21658 0 1009900 -235.21679 -235.21679 -25.118839 -25.861303 -26.683662 -22.811553 -235.21679 0 1010000 -235.21706 -235.21706 -2.0095807 -2.2497657 -1.772631 -2.0063455 -235.21706 0 1010100 -235.21709 -235.21709 0.99039447 0.85589765 0.95323671 1.1620491 -235.21709 0 1010200 -235.21709 -235.21709 0.25301736 0.58243264 0.13090682 0.045712614 -235.21709 0 1010300 -235.21709 -235.21709 0.038981635 -0.015448228 0.12527925 0.0071138811 -235.21709 0 1010400 -235.21709 -235.21709 0.005666043 0.0014926978 -0.016887738 0.032393169 -235.21709 0 1010500 -235.21709 -235.21709 0.029672632 0.019997009 0.01162839 0.057392497 -235.21709 0 1010600 -235.21709 -235.21709 -0.0010436555 -0.00015790974 -0.0010474424 -0.0019256145 -235.21709 0 1010700 -235.21709 -235.21709 -0.00033727978 -0.00017025225 -0.00063934339 -0.0002022437 -235.21709 0 1010800 -235.21709 -235.21709 -1.5168324e-05 -3.0609865e-05 -5.6859468e-06 -9.2091597e-06 -235.21709 0 1010853 -235.21709 -235.21709 3.0272722e-05 4.5804168e-05 2.5099849e-05 1.9914149e-05 -235.21709 0 Loop time of 1.58581 on 1 procs for 2398 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202394265 -235.217091448 -235.217091448 Force two-norm initial, final = 1.21111 1.30278e-07 Force max component initial, final = 1.03606 9.83968e-08 Final line search alpha, max atom move = 1 9.83968e-08 Iterations, force evaluations = 2398 4795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84057 | 0.84057 | 0.84057 | 0.0 | 53.01 Neigh | 0.46182 | 0.46182 | 0.46182 | 0.0 | 29.12 Comm | 0.081469 | 0.081469 | 0.081469 | 0.0 | 5.14 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.03 Modify | 0.0021076 | 0.0021076 | 0.0021076 | 0.0 | 0.13 Other | | 0.1994 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8307 ave 8307 max 8307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8307 Ave neighs/atom = 71.6121 Neighbor list builds = 1682 Dangerous builds = 1444 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010853 -235.24219 -235.24219 -253.90262 -138.33038 -193.70598 -429.67151 -235.24219 0 1010900 -235.24673 -235.24673 -12.75558 -40.94775 -57.910213 60.591222 -235.24673 0 1011000 -235.24903 -235.24903 -37.021214 -45.324293 -52.145024 -13.594326 -235.24903 0 1011100 -235.25036 -235.25036 -17.344865 -6.6592141 0.18164734 -45.557028 -235.25036 0 1011200 -235.25156 -235.25156 22.745175 16.579105 12.930201 38.726219 -235.25156 0 1011300 -235.26177 -235.26177 -9.2779338 -10.497718 -11.32722 -6.0088639 -235.26177 0 1011400 -235.26232 -235.26232 -6.9712929 -6.0776326 -5.7594367 -9.0768094 -235.26232 0 1011500 -235.26252 -235.26252 1.5647623 1.0716613 1.0034843 2.6191413 -235.26252 0 1011600 -235.26272 -235.26272 -10.78431 -2.9590719 -17.453178 -11.94068 -235.26272 0 1011700 -235.26273 -235.26273 0.29536292 0.15042239 0.43683 0.29883637 -235.26273 0 1011800 -235.26274 -235.26274 0.0077973312 0.0087083084 0.014759618 -7.5932408e-05 -235.26274 0 1011900 -235.26274 -235.26274 0.048322838 0.092713477 0.018637033 0.033618003 -235.26274 0 1012000 -235.26274 -235.26274 -0.0033977166 -0.00087547521 -0.0013567918 -0.0079608829 -235.26274 0 1012100 -235.26274 -235.26274 -0.0028692927 -0.0042271367 -0.0037159133 -0.00066482816 -235.26274 0 1012200 -235.26274 -235.26274 -0.0017879899 -0.0024434782 -0.0016992344 -0.0012212571 -235.26274 0 1012284 -235.26274 -235.26274 1.3628273e-07 -4.5137091e-07 4.3154748e-07 4.2867164e-07 -235.26274 0 Loop time of 0.868659 on 1 procs for 1431 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 = -235.242189551 -235.262735935 -235.262735935 Force two-norm initial, final = 1.06442 3.54745e-09 Force max component initial, final = 0.922652 9.67452e-10 Final line search alpha, max atom move = 1 9.67452e-10 Iterations, force evaluations = 1431 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44479 | 0.44479 | 0.44479 | 0.0 | 51.20 Neigh | 0.2827 | 0.2827 | 0.2827 | 0.0 | 32.54 Comm | 0.050525 | 0.050525 | 0.050525 | 0.0 | 5.82 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.03 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.17 Other | | 0.08895 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8442 ave 8442 max 8442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8442 Ave neighs/atom = 72.7759 Neighbor list builds = 1146 Dangerous builds = 1012 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012284 -235.31821 -235.31821 -182.38912 -48.500627 -113.10594 -385.5608 -235.31821 0 1012300 -235.31977 -235.31977 102.40817 83.253223 73.943448 150.02785 -235.31977 0 1012400 -235.3223 -235.3223 -25.112396 -28.39928 -31.973275 -14.964632 -235.3223 0 1012500 -235.32265 -235.32265 -4.5219402 -3.2163719 -2.2186763 -8.1307722 -235.32265 0 1012600 -235.32277 -235.32277 12.258011 9.6424689 7.7727572 19.358807 -235.32277 0 1012700 -235.32302 -235.32302 4.2145174 3.6102133 3.1483428 5.8849962 -235.32302 0 1012800 -235.3231 -235.3231 -0.73398338 -0.58730819 -0.61484473 -0.99979723 -235.3231 0 1012900 -235.32311 -235.32311 -0.22802363 -0.51715117 0.41882313 -0.58574285 -235.32311 0 1013000 -235.32311 -235.32311 -0.5757695 -0.73303694 -0.31112172 -0.68314986 -235.32311 0 1013100 -235.32311 -235.32311 -0.00023065695 0.0038841588 0.0067184093 -0.011294539 -235.32311 0 1013152 -235.32311 -235.32311 0.0054023816 0.0056288409 0.0055763798 0.0050019241 -235.32311 0 Loop time of 0.6273 on 1 procs for 868 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318209852 -235.323108015 -235.323108015 Force two-norm initial, final = 0.880946 2.05696e-05 Force max component initial, final = 0.827114 1.20654e-05 Final line search alpha, max atom move = 1 1.20654e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34347 | 0.34347 | 0.34347 | 0.0 | 54.75 Neigh | 0.19511 | 0.19511 | 0.19511 | 0.0 | 31.10 Comm | 0.031712 | 0.031712 | 0.031712 | 0.0 | 5.06 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.14 Other | | 0.05596 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 765 Dangerous builds = 671 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013152 -235.37404 -235.37404 -130.04852 -42.094955 -62.444243 -285.60636 -235.37404 0 1013200 -235.37573 -235.37573 -8.3099415 1.743747 11.223542 -37.897114 -235.37573 0 1013300 -235.37629 -235.37629 8.4058619 4.52458 0.89731478 19.795691 -235.37629 0 1013400 -235.37637 -235.37637 -5.0413921 -6.2494407 -7.669098 -1.2056376 -235.37637 0 1013500 -235.37653 -235.37653 -12.866436 -12.860964 -13.2842 -12.454144 -235.37653 0 1013600 -235.37657 -235.37657 1.0536527 -0.38955028 1.6165124 1.9339959 -235.37657 0 1013700 -235.37658 -235.37658 -0.37622692 -0.45242406 -0.36700571 -0.30925099 -235.37658 0 1013800 -235.37658 -235.37658 -0.021077976 -0.039894635 0.02717266 -0.050511952 -235.37658 0 1013900 -235.37658 -235.37658 -0.0010510147 0.00028021931 -0.0028932665 -0.00053999682 -235.37658 0 1014000 -235.37658 -235.37658 -2.6399229e-07 -1.0356469e-07 -3.9083223e-08 -6.4932894e-07 -235.37658 0 1014013 -235.37658 -235.37658 -2.3922977e-09 -1.1666748e-08 5.3380387e-08 -4.8890533e-08 -235.37658 0 Loop time of 0.530225 on 1 procs for 861 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.374040387 -235.376578413 -235.376578413 Force two-norm initial, final = 0.642787 4.4132e-10 Force max component initial, final = 0.612483 1.47376e-10 Final line search alpha, max atom move = 0.5 7.3688e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27092 | 0.27092 | 0.27092 | 0.0 | 51.10 Neigh | 0.17052 | 0.17052 | 0.17052 | 0.0 | 32.16 Comm | 0.031095 | 0.031095 | 0.031095 | 0.0 | 5.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.16 Other | | 0.05665 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 614 Dangerous builds = 546 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014013 -235.41537 -235.41537 -119.69402 -83.649117 -34.899555 -240.5334 -235.41537 0 1014100 -235.41697 -235.41697 -8.8405507 -17.815873 -25.675705 16.969927 -235.41697 0 1014200 -235.41732 -235.41732 -6.6392486 -6.4299193 -6.5547784 -6.9330481 -235.41732 0 1014300 -235.41738 -235.41738 -1.063936 -0.85092726 -0.80107919 -1.5398015 -235.41738 0 1014400 -235.41738 -235.41738 -0.06560843 -0.065458881 -0.066511922 -0.064854487 -235.41738 0 1014500 -235.41738 -235.41738 -0.014345801 -0.045797097 0.0074320737 -0.0046723791 -235.41738 0 1014600 -235.41738 -235.41738 -0.01391938 -0.032420629 0.0073765413 -0.016714051 -235.41738 0 1014700 -235.41738 -235.41738 -0.0092091937 -0.010627922 -0.0063203922 -0.010679266 -235.41738 0 1014800 -235.41738 -235.41738 -0.0018497689 -0.0019700763 -0.001406586 -0.0021726444 -235.41738 0 1014900 -235.41738 -235.41738 -3.5203018e-07 -3.5778816e-07 -2.9179606e-07 -4.0650633e-07 -235.41738 0 1014905 -235.41738 -235.41738 1.0535951e-07 -6.7995942e-07 -1.5470233e-07 1.1507403e-06 -235.41738 0 Loop time of 0.42826 on 1 procs for 892 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415365369 -235.417381966 -235.417381966 Force two-norm initial, final = 0.559237 6.19754e-09 Force max component initial, final = 0.515709 2.46791e-09 Final line search alpha, max atom move = 1 2.46791e-09 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26218 | 0.26218 | 0.26218 | 0.0 | 61.22 Neigh | 0.089178 | 0.089178 | 0.089178 | 0.0 | 20.82 Comm | 0.021177 | 0.021177 | 0.021177 | 0.0 | 4.94 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.04 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.18 Other | | 0.05478 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 369 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014905 -235.44425 -235.44425 -83.797351 -66.835884 1.845923 -186.40209 -235.44425 0 1015000 -235.44599 -235.44599 -4.82115 -1.2132039 1.1955485 -14.445795 -235.44599 0 1015100 -235.44603 -235.44603 -0.0066689062 0.13937367 -0.10251587 -0.056864522 -235.44603 0 1015200 -235.44603 -235.44603 0.038114887 0.071262307 0.061071437 -0.017989082 -235.44603 0 1015300 -235.44603 -235.44603 -0.011698917 -0.029990088 -0.0095155515 0.0044088878 -235.44603 0 1015400 -235.44603 -235.44603 -0.0087402999 -0.0069879775 -0.02537302 0.0061400977 -235.44603 0 1015442 -235.44603 -235.44603 -0.0013143019 0.0022852986 0.00017281932 -0.0064010235 -235.44603 0 Loop time of 0.251472 on 1 procs for 537 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 = -235.444249414 -235.44603069 -235.44603069 Force two-norm initial, final = 0.432915 1.80151e-05 Force max component initial, final = 0.399566 1.37262e-05 Final line search alpha, max atom move = 1 1.37262e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1619 | 0.1619 | 0.1619 | 0.0 | 64.38 Neigh | 0.038316 | 0.038316 | 0.038316 | 0.0 | 15.24 Comm | 0.018124 | 0.018124 | 0.018124 | 0.0 | 7.21 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.04 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.21 Other | | 0.03251 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 175 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 : 1015442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015442 -235.46276 -235.46276 -62.307719 -52.060497 17.170066 -152.03273 -235.46276 0 1015500 -235.46458 -235.46458 -2.2847811 -2.1374907 -2.0746955 -2.6421572 -235.46458 0 1015600 -235.46461 -235.46461 -0.98484248 -1.0570134 -0.80303517 -1.0944788 -235.46461 0 1015700 -235.46462 -235.46462 0.051236797 0.051323665 0.056769754 0.045616972 -235.46462 0 1015800 -235.46462 -235.46462 -0.037506615 -0.042935267 -0.023065337 -0.046519241 -235.46462 0 1015900 -235.46462 -235.46462 -0.013648485 0.0022870171 -0.0012906031 -0.04194187 -235.46462 0 1016000 -235.46462 -235.46462 -0.012659755 -0.0028344487 -0.001075823 -0.034068992 -235.46462 0 1016100 -235.46462 -235.46462 -0.021049276 -0.024749053 -0.02302557 -0.015373203 -235.46462 0 1016200 -235.46462 -235.46462 0.00070650889 0.00071161993 0.00059144586 0.00081646089 -235.46462 0 1016291 -235.46462 -235.46462 -0.0018050911 0.00060328831 -0.0035102282 -0.0025083333 -235.46462 0 Loop time of 0.339653 on 1 procs for 849 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 = -235.462760613 -235.464616781 -235.464616781 Force two-norm initial, final = 0.355178 9.4349e-06 Force max component initial, final = 0.325848 7.51943e-06 Final line search alpha, max atom move = 1 7.51943e-06 Iterations, force evaluations = 849 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24623 | 0.24623 | 0.24623 | 0.0 | 72.49 Neigh | 0.02919 | 0.02919 | 0.02919 | 0.0 | 8.59 Comm | 0.01585 | 0.01585 | 0.01585 | 0.0 | 4.67 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.24 Other | | 0.04746 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1016291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016291 -235.47373 -235.47373 -41.34997 -37.107207 23.258282 -110.20099 -235.47373 0 1016300 -235.47393 -235.47393 4.0870657 -15.606631 -36.63655 64.504378 -235.47393 0 1016400 -235.47516 -235.47516 0.87085156 0.6618862 0.74372077 1.2069477 -235.47516 0 1016500 -235.47517 -235.47517 0.11382962 0.014529737 0.11235205 0.21460707 -235.47517 0 1016600 -235.47517 -235.47517 0.0091777748 0.0029507394 0.03320158 -0.008618995 -235.47517 0 1016700 -235.47517 -235.47517 0.0021226724 0.0027267389 0.0020527877 0.0015884906 -235.47517 0 1016800 -235.47517 -235.47517 0.00016077012 0.00010189606 0.00021646684 0.00016394746 -235.47517 0 1016900 -235.47517 -235.47517 1.4036982e-06 1.5982359e-06 8.4000271e-07 1.772856e-06 -235.47517 0 1016945 -235.47517 -235.47517 -2.2615218e-06 -2.1544952e-06 -3.0776824e-06 -1.5523877e-06 -235.47517 0 Loop time of 0.476394 on 1 procs for 654 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473733956 -235.475169388 -235.475169388 Force two-norm initial, final = 0.261838 8.72926e-09 Force max component initial, final = 0.236166 6.59242e-09 Final line search alpha, max atom move = 1 6.59242e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35998 | 0.35998 | 0.35998 | 0.0 | 75.56 Neigh | 0.037905 | 0.037905 | 0.037905 | 0.0 | 7.96 Comm | 0.012598 | 0.012598 | 0.012598 | 0.0 | 2.64 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.13 Other | | 0.06512 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016945 -235.47745 -235.47745 -6.2846677 -21.526635 29.561909 -26.889277 -235.47745 0 1017000 -235.47758 -235.47758 1.4433152 -0.96726342 0.94132642 4.3558825 -235.47758 0 1017100 -235.47758 -235.47758 0.31286137 0.29495602 0.31835657 0.32527151 -235.47758 0 1017200 -235.47758 -235.47758 0.0044626651 -0.03020418 -0.016551527 0.060143703 -235.47758 0 1017282 -235.47758 -235.47758 -0.016312363 0.0029589501 -0.031108019 -0.020788021 -235.47758 0 Loop time of 0.319318 on 1 procs for 337 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477445553 -235.477583929 -235.477583929 Force two-norm initial, final = 0.0991037 8.65664e-05 Force max component initial, final = 0.0633465 6.66396e-05 Final line search alpha, max atom move = 1 6.66396e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25244 | 0.25244 | 0.25244 | 0.0 | 79.06 Neigh | 0.026907 | 0.026907 | 0.026907 | 0.0 | 8.43 Comm | 0.0071497 | 0.0071497 | 0.0071497 | 0.0 | 2.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.11 Other | | 0.03241 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 68 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017282 -235.4739 -235.4739 22.635951 -11.605843 24.158124 55.355573 -235.4739 0 1017300 -235.47407 -235.47407 -19.068898 -28.771132 -26.917509 -1.5180513 -235.47407 0 1017400 -235.47423 -235.47423 0.87877582 0.70504586 1.0556099 0.87567171 -235.47423 0 1017500 -235.47423 -235.47423 0.043319929 0.028802552 0.012181872 0.088975363 -235.47423 0 1017600 -235.47423 -235.47423 0.01458808 0.011324897 0.0041399146 0.028299428 -235.47423 0 1017700 -235.47423 -235.47423 2.4261653e-05 -0.0016087317 0.00095739676 0.00072411992 -235.47423 0 1017800 -235.47423 -235.47423 8.7113521e-09 -4.0796168e-07 1.9207717e-07 2.4201856e-07 -235.47423 0 1017899 -235.47423 -235.47423 1.1952e-09 2.2094094e-09 2.0155082e-09 -6.3931772e-10 -235.47423 0 Loop time of 0.353067 on 1 procs for 617 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473897522 -235.474229004 -235.474229004 Force two-norm initial, final = 0.135471 6.91391e-12 Force max component initial, final = 0.118616 4.73557e-12 Final line search alpha, max atom move = 1 4.73557e-12 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21807 | 0.21807 | 0.21807 | 0.0 | 61.76 Neigh | 0.056691 | 0.056691 | 0.056691 | 0.0 | 16.06 Comm | 0.012621 | 0.012621 | 0.012621 | 0.0 | 3.57 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.16 Other | | 0.06501 | | | 18.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 118 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 : 1017899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017899 -235.46745 -235.46745 0.85011112 -40.692687 1.9655922 41.277428 -235.46745 0 1017900 -235.46748 -235.46748 -6.1989813 -7.8918225 -2.6834584 -8.0216631 -235.46748 0 1018000 -235.46776 -235.46776 -0.49006271 -0.54622421 -0.11923855 -0.80472538 -235.46776 0 1018100 -235.46776 -235.46776 -0.25870624 -0.18460728 -0.35860904 -0.2329024 -235.46776 0 1018200 -235.46776 -235.46776 -0.15361265 0.1087092 -0.25106118 -0.31848597 -235.46776 0 1018300 -235.46776 -235.46776 -0.10438087 0.10770401 -0.14160885 -0.27923779 -235.46776 0 1018400 -235.46776 -235.46776 -0.093922472 -0.13516151 -0.22047298 0.073867074 -235.46776 0 1018500 -235.46776 -235.46776 -0.036443044 -0.076855184 -0.017135078 -0.01533887 -235.46776 0 1018600 -235.46776 -235.46776 -0.04294353 -0.010509618 -0.026663039 -0.091657933 -235.46776 0 1018700 -235.46776 -235.46776 0.00031742396 0.00044887805 0.00033046211 0.00017293173 -235.46776 0 1018775 -235.46776 -235.46776 1.940169e-05 2.0777658e-05 2.0531418e-05 1.6895994e-05 -235.46776 0 Loop time of 0.319431 on 1 procs for 876 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 = -235.467454317 -235.467759654 -235.467759654 Force two-norm initial, final = 0.128958 7.36309e-08 Force max component initial, final = 0.0884543 4.45362e-08 Final line search alpha, max atom move = 1 4.45362e-08 Iterations, force evaluations = 876 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25009 | 0.25009 | 0.25009 | 0.0 | 78.29 Neigh | 0.0067832 | 0.0067832 | 0.0067832 | 0.0 | 2.12 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 4.31 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.05 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.26 Other | | 0.04779 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1018775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018775 -235.45572 -235.45572 -43.673574 -95.525781 -17.370965 -18.123974 -235.45572 0 1018800 -235.45579 -235.45579 -0.19035685 -0.90588797 0.12045273 0.21436471 -235.45579 0 1018900 -235.4558 -235.4558 0.065934294 0.1157938 -0.067190856 0.14919994 -235.4558 0 1019000 -235.4558 -235.4558 -0.013249967 -0.020746621 -0.0093803976 -0.0096228832 -235.4558 0 1019100 -235.4558 -235.4558 0.00077900458 -0.00083703543 0.0015969982 0.001577051 -235.4558 0 1019130 -235.4558 -235.4558 5.3524638e-09 -2.0579863e-06 3.1865412e-06 -1.1124975e-06 -235.4558 0 Loop time of 0.207688 on 1 procs for 355 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.455718035 -235.455798462 -235.455798462 Force two-norm initial, final = 0.212096 1.62455e-07 Force max component initial, final = 0.204701 3.9158e-08 Final line search alpha, max atom move = 0.5 1.9579e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1447 | 0.1447 | 0.1447 | 0.0 | 69.67 Neigh | 0.0070934 | 0.0070934 | 0.0070934 | 0.0 | 3.42 Comm | 0.020239 | 0.020239 | 0.020239 | 0.0 | 9.74 Output | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.03 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.16 Other | | 0.03527 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019130 -235.43543 -235.43543 -77.669069 -143.20835 -32.36897 -57.42989 -235.43543 0 1019200 -235.43556 -235.43556 -3.6137942 -3.1730175 -4.2501494 -3.4182158 -235.43556 0 1019300 -235.43556 -235.43556 0.0018552504 -0.0019742651 0.0044762838 0.0030637325 -235.43556 0 1019400 -235.43556 -235.43556 -0.0030300197 0.0048174388 -0.0085200313 -0.0053874665 -235.43556 0 1019500 -235.43556 -235.43556 0.0064435609 0.001474166 0.012343199 0.0055133174 -235.43556 0 1019600 -235.43556 -235.43556 0.0012882075 0.0027355312 0.00019806112 0.00093103015 -235.43556 0 1019623 -235.43556 -235.43556 -0.0010654248 -0.00099014598 -0.0010778484 -0.0011282799 -235.43556 0 Loop time of 0.345089 on 1 procs for 493 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.435427911 -235.435561712 -235.435561712 Force two-norm initial, final = 0.337941 4.17522e-06 Force max component initial, final = 0.306846 2.41685e-06 Final line search alpha, max atom move = 1 2.41685e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24147 | 0.24147 | 0.24147 | 0.0 | 69.97 Neigh | 0.023792 | 0.023792 | 0.023792 | 0.0 | 6.89 Comm | 0.028219 | 0.028219 | 0.028219 | 0.0 | 8.18 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.12 Other | | 0.05112 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019623 -235.40653 -235.40653 -86.495348 -157.9407 -43.565794 -57.97955 -235.40653 0 1019700 -235.40668 -235.40668 0.13574699 0.41179102 0.41970274 -0.4242528 -235.40668 0 1019800 -235.40668 -235.40668 -0.023773207 -0.4661028 0.19432384 0.20045934 -235.40668 0 1019900 -235.40668 -235.40668 -0.11315372 -0.067524448 -0.095630263 -0.17630645 -235.40668 0 1020000 -235.40668 -235.40668 0.010188713 0.013220732 0.0076937448 0.0096516616 -235.40668 0 1020045 -235.40668 -235.40668 0.00045785288 -0.0017008375 0.0013860304 0.0016883658 -235.40668 0 Loop time of 0.311746 on 1 procs for 422 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.406527929 -235.406684509 -235.406684509 Force two-norm initial, final = 0.372536 9.2699e-06 Force max component initial, final = 0.338353 3.64528e-06 Final line search alpha, max atom move = 1 3.64528e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22274 | 0.22274 | 0.22274 | 0.0 | 71.45 Neigh | 0.013643 | 0.013643 | 0.013643 | 0.0 | 4.38 Comm | 0.0074809 | 0.0074809 | 0.0074809 | 0.0 | 2.40 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.13 Other | | 0.06741 | | | 21.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020045 -235.37254 -235.37254 -56.983559 -114.74636 -45.322142 -10.882176 -235.37254 0 1020100 -235.37276 -235.37276 -3.5837709 -1.6044351 -2.8903437 -6.2565339 -235.37276 0 1020200 -235.37276 -235.37276 -0.044644329 -0.071534666 -0.038763138 -0.023635183 -235.37276 0 1020300 -235.37276 -235.37276 -0.016026668 -0.070010935 -0.018789136 0.040720066 -235.37276 0 1020400 -235.37276 -235.37276 -6.9765668e-05 6.1194543e-06 -4.155475e-05 -0.00017386171 -235.37276 0 1020500 -235.37276 -235.37276 -0.00015420177 -0.00011633895 -6.256377e-05 -0.0002837026 -235.37276 0 1020600 -235.37276 -235.37276 -1.6756618e-06 -1.8141356e-06 6.4918371e-07 -3.8620336e-06 -235.37276 0 1020700 -235.37276 -235.37276 -1.6690082e-08 1.1580655e-07 -1.3246723e-07 -3.3409568e-08 -235.37276 0 1020751 -235.37276 -235.37276 -6.0911618e-11 -2.5623359e-10 4.3455358e-09 -4.2720371e-09 -235.37276 0 Loop time of 0.359291 on 1 procs for 706 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.372536714 -235.37275718 -235.37275718 Force two-norm initial, final = 0.267281 1.32907e-11 Force max component initial, final = 0.245771 9.30586e-12 Final line search alpha, max atom move = 1 9.30586e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27203 | 0.27203 | 0.27203 | 0.0 | 75.71 Neigh | 0.016621 | 0.016621 | 0.016621 | 0.0 | 4.63 Comm | 0.032436 | 0.032436 | 0.032436 | 0.0 | 9.03 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.17 Other | | 0.03746 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 82 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 : 1020751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020751 -235.34213 -235.34213 5.9993447 -12.39358 -41.06556 71.457175 -235.34213 0 1020800 -235.34311 -235.34311 0.96464936 2.3144411 1.4697107 -0.89020371 -235.34311 0 1020900 -235.34313 -235.34313 0.32115659 -0.27273889 0.3821353 0.85407336 -235.34313 0 1021000 -235.34314 -235.34314 0.01200502 0.015091938 0.011444712 0.0094784111 -235.34314 0 1021100 -235.34314 -235.34314 0.021102331 0.0021728038 0.022412238 0.038721952 -235.34314 0 1021200 -235.34314 -235.34314 0.0046847795 0.0020548064 0.03039253 -0.018392998 -235.34314 0 1021300 -235.34314 -235.34314 9.6419614e-05 -0.0005903858 -0.00018029461 0.0010599393 -235.34314 0 1021400 -235.34314 -235.34314 -0.00015844591 -0.00014238547 -0.00016952201 -0.00016343025 -235.34314 0 1021463 -235.34314 -235.34314 9.1885725e-09 5.3723393e-08 -1.0512687e-07 7.8969199e-08 -235.34314 0 Loop time of 0.268554 on 1 procs for 712 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.342129698 -235.343135602 -235.343135602 Force two-norm initial, final = 0.190708 1.30259e-08 Force max component initial, final = 0.153031 2.75946e-09 Final line search alpha, max atom move = 0.5 1.37973e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19331 | 0.19331 | 0.19331 | 0.0 | 71.98 Neigh | 0.029927 | 0.029927 | 0.029927 | 0.0 | 11.14 Comm | 0.011448 | 0.011448 | 0.011448 | 0.0 | 4.26 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.22 Other | | 0.03318 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021463 -235.32845 -235.32845 71.159199 94.771431 -9.929901 128.63607 -235.32845 0 1021500 -235.33012 -235.33012 -7.970778 14.412366 2.4522375 -40.776937 -235.33012 0 1021600 -235.3304 -235.3304 10.0922 3.4053283 6.654292 20.216979 -235.3304 0 1021700 -235.33049 -235.33049 -6.5316683 -8.9530193 -7.8482183 -2.7937673 -235.33049 0 1021800 -235.33054 -235.33054 -1.3574225 1.5526438 0.16604523 -5.7909564 -235.33054 0 1021900 -235.33074 -235.33074 -1.8215184 -5.4909975 -1.4531199 1.4795622 -235.33074 0 1022000 -235.33074 -235.33074 -0.12748519 -0.06301359 -0.23811848 -0.08132351 -235.33074 0 1022100 -235.33074 -235.33074 0.0094007162 0.098234076 -0.03029469 -0.039737237 -235.33074 0 1022200 -235.33074 -235.33074 -0.1614171 -0.25614883 -0.07542812 -0.15267436 -235.33074 0 1022300 -235.33074 -235.33074 -0.0098332673 0.012053821 -0.062842118 0.021288495 -235.33074 0 1022400 -235.33074 -235.33074 -0.03413875 -0.042011671 -0.02629126 -0.034113319 -235.33074 0 1022500 -235.33074 -235.33074 -0.033558071 -0.0013234588 -0.077087583 -0.02226317 -235.33074 0 1022600 -235.33074 -235.33074 -0.01711332 -0.010560304 -0.008753132 -0.032026523 -235.33074 0 1022700 -235.33074 -235.33074 -0.012497196 -0.007936596 0.008591275 -0.038146266 -235.33074 0 1022800 -235.33074 -235.33074 -0.016845627 -0.019948409 -0.018162045 -0.012426427 -235.33074 0 1022900 -235.33074 -235.33074 0.014629039 0.017694997 0.011982384 0.014209735 -235.33074 0 1023000 -235.33074 -235.33074 4.6173689e-05 3.1862516e-05 -1.0319299e-05 0.00011697785 -235.33074 0 1023100 -235.33074 -235.33074 2.523025e-09 -6.9784823e-09 -7.4726793e-09 2.2020237e-08 -235.33074 0 1023158 -235.33074 -235.33074 -3.2571997e-09 2.4281617e-08 -1.8465509e-08 -1.5587707e-08 -235.33074 0 Loop time of 0.74393 on 1 procs for 1695 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 = -235.328452498 -235.330739785 -235.330739785 Force two-norm initial, final = 0.352216 7.51933e-11 Force max component initial, final = 0.275499 5.19755e-11 Final line search alpha, max atom move = 1 5.19755e-11 Iterations, force evaluations = 1695 3389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47686 | 0.47686 | 0.47686 | 0.0 | 64.10 Neigh | 0.14045 | 0.14045 | 0.14045 | 0.0 | 18.88 Comm | 0.037042 | 0.037042 | 0.037042 | 0.0 | 4.98 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.04 Modify | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.20 Other | | 0.0878 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 616 Dangerous builds = 546 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023158 -235.3348 -235.3348 -50.327086 -69.852163 -0.55701353 -80.572081 -235.3348 0 1023200 -235.33555 -235.33555 -7.3845436 -10.828217 -9.470842 -1.8545722 -235.33555 0 1023300 -235.33564 -235.33564 2.1243033 1.4737708 3.2038713 1.6952678 -235.33564 0 1023400 -235.33565 -235.33565 -0.018284197 0.017616737 0.00088248192 -0.07335181 -235.33565 0 1023500 -235.33565 -235.33565 -0.094750101 -0.15031426 -0.0024837873 -0.13145225 -235.33565 0 1023555 -235.33565 -235.33565 -0.012686554 -0.016516315 -0.0058125854 -0.015730762 -235.33565 0 Loop time of 0.228364 on 1 procs for 397 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334804044 -235.335645584 -235.335645584 Force two-norm initial, final = 0.233059 6.29323e-05 Force max component initial, final = 0.172617 3.53954e-05 Final line search alpha, max atom move = 1 3.53954e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16682 | 0.16682 | 0.16682 | 0.0 | 73.05 Neigh | 0.022782 | 0.022782 | 0.022782 | 0.0 | 9.98 Comm | 0.0077937 | 0.0077937 | 0.0077937 | 0.0 | 3.41 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.15 Other | | 0.03056 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 104 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 : 1023555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023555 -235.35767 -235.35767 -51.804291 -63.765708 31.756709 -123.40387 -235.35767 0 1023600 -235.35963 -235.35963 -11.712443 -15.560353 -18.327649 -1.2493258 -235.35963 0 1023700 -235.35972 -235.35972 3.469866 3.4054403 3.4679188 3.5362391 -235.35972 0 1023800 -235.35972 -235.35972 0.012280371 0.041633084 0.020965479 -0.02575745 -235.35972 0 1023900 -235.35972 -235.35972 0.35238962 0.2703027 0.45856617 0.32829998 -235.35972 0 1024000 -235.35972 -235.35972 -6.4071934e-05 -0.00056322024 4.2602938e-05 0.0003284015 -235.35972 0 1024024 -235.35972 -235.35972 -0.00011657083 -0.00056144169 0.00010882115 0.00010290806 -235.35972 0 Loop time of 0.376384 on 1 procs for 469 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.357670723 -235.359723956 -235.359723956 Force two-norm initial, final = 0.317642 1.29867e-06 Force max component initial, final = 0.264323 1.20309e-06 Final line search alpha, max atom move = 1 1.20309e-06 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25761 | 0.25761 | 0.25761 | 0.0 | 68.44 Neigh | 0.039415 | 0.039415 | 0.039415 | 0.0 | 10.47 Comm | 0.0092366 | 0.0092366 | 0.0092366 | 0.0 | 2.45 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.10 Other | | 0.06966 | | | 18.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 128 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 : 1024024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024024 -235.39303 -235.39303 27.934785 68.405559 42.519571 -27.120776 -235.39303 0 1024100 -235.39345 -235.39345 0.073597824 -0.040321144 0.088525395 0.17258922 -235.39345 0 1024200 -235.39345 -235.39345 0.029463878 0.022680517 0.048628098 0.017083018 -235.39345 0 1024300 -235.39345 -235.39345 0.015871353 0.013513229 0.019373252 0.014727579 -235.39345 0 1024372 -235.39345 -235.39345 0.0001468395 -0.00060925146 0.0014600608 -0.00041029085 -235.39345 0 Loop time of 0.258849 on 1 procs for 348 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.393028146 -235.393446172 -235.393446172 Force two-norm initial, final = 0.188342 6.60511e-06 Force max component initial, final = 0.146494 3.12658e-06 Final line search alpha, max atom move = 1 3.12658e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21431 | 0.21431 | 0.21431 | 0.0 | 82.79 Neigh | 0.0083973 | 0.0083973 | 0.0083973 | 0.0 | 3.24 Comm | 0.0059545 | 0.0059545 | 0.0059545 | 0.0 | 2.30 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.12 Other | | 0.02982 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024372 -235.4249 -235.4249 80.28568 148.3934 46.345543 46.1181 -235.4249 0 1024400 -235.42504 -235.42504 -4.5364116 -0.44124333 -3.4107347 -9.7572567 -235.42504 0 1024500 -235.42505 -235.42505 0.11531203 0.34573353 0.032489645 -0.032287093 -235.42505 0 1024600 -235.42505 -235.42505 -0.012653069 0.0022266831 -0.025338602 -0.014847288 -235.42505 0 1024700 -235.42505 -235.42505 -0.012153198 -0.024406365 -0.0052871655 -0.0067660622 -235.42505 0 1024800 -235.42505 -235.42505 -0.0032856199 0.019144157 -0.0077884671 -0.02121255 -235.42505 0 1024900 -235.42505 -235.42505 0.002515753 0.0031986944 0.0051639424 -0.0008153779 -235.42505 0 1025000 -235.42505 -235.42505 0.016345559 0.018968671 0.014797018 0.015270988 -235.42505 0 1025046 -235.42505 -235.42505 0.00015494235 -0.00063987296 0.00038161587 0.00072308414 -235.42505 0 Loop time of 0.478163 on 1 procs for 674 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.424898702 -235.425049356 -235.425049356 Force two-norm initial, final = 0.347712 2.58058e-06 Force max component initial, final = 0.317817 1.54917e-06 Final line search alpha, max atom move = 1 1.54917e-06 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36913 | 0.36913 | 0.36913 | 0.0 | 77.20 Neigh | 0.017961 | 0.017961 | 0.017961 | 0.0 | 3.76 Comm | 0.010284 | 0.010284 | 0.010284 | 0.0 | 2.15 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.12 Other | | 0.08011 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025046 -235.44872 -235.44872 83.193266 153.14897 35.733525 60.6973 -235.44872 0 1025100 -235.44886 -235.44886 -0.66094509 -0.6493994 -0.52230139 -0.81113447 -235.44886 0 1025200 -235.44887 -235.44887 0.0036038699 0.0026791444 -0.037600319 0.045732784 -235.44887 0 1025300 -235.44887 -235.44887 0.024279847 -0.0020791111 -0.11418095 0.1890996 -235.44887 0 1025400 -235.44887 -235.44887 -0.16486006 -0.19580452 -0.15143444 -0.14734122 -235.44887 0 1025500 -235.44887 -235.44887 0.038919012 0.035764539 0.036459844 0.044532653 -235.44887 0 1025600 -235.44887 -235.44887 8.8214299e-06 -7.7271669e-05 -3.0419914e-05 0.00013415587 -235.44887 0 1025700 -235.44887 -235.44887 -1.4094938e-05 -1.8431924e-05 -1.7614478e-05 -6.2384129e-06 -235.44887 0 1025706 -235.44887 -235.44887 4.5298725e-06 3.740233e-06 3.8464856e-06 6.0028988e-06 -235.44887 0 Loop time of 0.31956 on 1 procs for 660 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.448715167 -235.448866981 -235.448866981 Force two-norm initial, final = 0.361248 1.73906e-08 Force max component initial, final = 0.328062 1.28627e-08 Final line search alpha, max atom move = 1 1.28627e-08 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23368 | 0.23368 | 0.23368 | 0.0 | 73.13 Neigh | 0.021409 | 0.021409 | 0.021409 | 0.0 | 6.70 Comm | 0.023471 | 0.023471 | 0.023471 | 0.0 | 7.34 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.20 Other | | 0.04024 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 1025706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025706 -235.46379 -235.46379 58.852014 115.90513 23.261794 37.389124 -235.46379 0 1025800 -235.46388 -235.46388 0.28009979 0.23633215 0.78510041 -0.18113318 -235.46388 0 1025900 -235.46388 -235.46388 0.068911849 0.1806734 0.054050548 -0.027988407 -235.46388 0 1026000 -235.46388 -235.46388 -0.013106027 -0.032547262 0.017955442 -0.02472626 -235.46388 0 1026100 -235.46388 -235.46388 0.00066769431 0.0028649651 0.0011381621 -0.0020000443 -235.46388 0 1026200 -235.46388 -235.46388 9.8729708e-06 0.00039500799 7.5900107e-05 -0.00044128919 -235.46388 0 1026300 -235.46388 -235.46388 5.2472517e-08 1.5436688e-06 -1.5479789e-06 1.6172772e-07 -235.46388 0 1026322 -235.46388 -235.46388 1.0730968e-06 1.0291124e-06 8.8983432e-07 1.3003436e-06 -235.46388 0 Loop time of 0.238446 on 1 procs for 616 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 = -235.463788026 -235.463876195 -235.463876195 Force two-norm initial, final = 0.265807 4.04655e-09 Force max component initial, final = 0.248328 2.78669e-09 Final line search alpha, max atom move = 1 2.78669e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17909 | 0.17909 | 0.17909 | 0.0 | 75.11 Neigh | 0.010823 | 0.010823 | 0.010823 | 0.0 | 4.54 Comm | 0.010677 | 0.010677 | 0.010677 | 0.0 | 4.48 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.27 Other | | 0.03711 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 44 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 : 1026322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026322 -235.47197 -235.47197 20.597011 62.470019 8.108582 -8.7875687 -235.47197 0 1026400 -235.47211 -235.47211 -0.95433007 -0.6832885 -0.91069517 -1.2690065 -235.47211 0 1026500 -235.47211 -235.47211 -0.01125893 -0.012847878 -0.010999449 -0.0099294641 -235.47211 0 1026583 -235.47211 -235.47211 0.0059842192 0.0033253693 0.0090516731 0.0055756153 -235.47211 0 Loop time of 0.106177 on 1 procs for 261 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471969823 -235.472109012 -235.472109012 Force two-norm initial, final = 0.137914 2.53886e-05 Force max component initial, final = 0.133862 1.93989e-05 Final line search alpha, max atom move = 1 1.93989e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078971 | 0.078971 | 0.078971 | 0.0 | 74.38 Neigh | 0.0065043 | 0.0065043 | 0.0065043 | 0.0 | 6.13 Comm | 0.0049374 | 0.0049374 | 0.0049374 | 0.0 | 4.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.23 Other | | 0.01548 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 28 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 : 1026583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026583 -235.47629 -235.47629 -14.034296 17.377665 -10.715102 -48.765451 -235.47629 0 1026600 -235.47639 -235.47639 -18.893944 -18.184809 -17.769194 -20.727828 -235.47639 0 1026700 -235.47667 -235.47667 1.0167581 1.4608626 2.1532298 -0.56381812 -235.47667 0 1026800 -235.47667 -235.47667 0.0019921102 0.0030894255 0.0045210874 -0.0016341824 -235.47667 0 1026900 -235.47667 -235.47667 -0.004585483 -0.0056223668 -0.0072384282 -0.00089565408 -235.47667 0 1026978 -235.47667 -235.47667 2.5338211e-06 -2.7131115e-05 7.6578017e-06 2.7074776e-05 -235.47667 0 Loop time of 0.274913 on 1 procs for 395 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.476291877 -235.476672062 -235.476672062 Force two-norm initial, final = 0.117683 3.55176e-07 Force max component initial, final = 0.104501 8.55828e-08 Final line search alpha, max atom move = 0.5 4.27914e-08 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20945 | 0.20945 | 0.20945 | 0.0 | 76.19 Neigh | 0.034146 | 0.034146 | 0.034146 | 0.0 | 12.42 Comm | 0.0087488 | 0.0087488 | 0.0087488 | 0.0 | 3.18 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.13 Other | | 0.02216 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 130 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 : 1026978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026978 -235.47708 -235.47708 -9.6346263 14.033758 -29.974779 -12.962859 -235.47708 0 1027000 -235.4771 -235.4771 0.24248141 0.32833776 -0.56447907 0.96358553 -235.4771 0 1027100 -235.4771 -235.4771 -0.013615526 -0.01751068 -0.014795978 -0.0085399213 -235.4771 0 1027200 -235.4771 -235.4771 -0.0057608783 -0.010981385 -0.012270018 0.0059687682 -235.4771 0 1027300 -235.4771 -235.4771 -0.0040857168 0.0072464542 -0.013667886 -0.0058357188 -235.4771 0 1027334 -235.4771 -235.4771 0.00010855001 7.8770565e-05 9.9129463e-05 0.00014775 -235.4771 0 Loop time of 0.204069 on 1 procs for 356 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.477081893 -235.477098175 -235.477098175 Force two-norm initial, final = 0.0762731 3.76428e-06 Force max component initial, final = 0.0642316 9.0233e-07 Final line search alpha, max atom move = 0.5 4.51165e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16365 | 0.16365 | 0.16365 | 0.0 | 80.19 Neigh | 0.004657 | 0.004657 | 0.004657 | 0.0 | 2.28 Comm | 0.0059762 | 0.0059762 | 0.0059762 | 0.0 | 2.93 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.17 Other | | 0.02937 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1027334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027334 -235.46862 -235.46862 38.574747 40.736796 -29.407026 104.39447 -235.46862 0 1027400 -235.46969 -235.46969 -2.4262901 -4.9391851 -3.279158 0.9394728 -235.46969 0 1027500 -235.4697 -235.4697 0.062395995 -0.036336109 -0.06281812 0.28634221 -235.4697 0 1027600 -235.4697 -235.4697 0.095133583 -0.039053843 0.18999148 0.13446311 -235.4697 0 1027700 -235.4697 -235.4697 -0.0019460505 0.010019782 0.062007433 -0.077865367 -235.4697 0 1027800 -235.4697 -235.4697 -0.0038440313 -0.017291342 -0.010105806 0.015865054 -235.4697 0 1027900 -235.4697 -235.4697 0.042959897 0.049322532 0.033760868 0.04579629 -235.4697 0 1028000 -235.4697 -235.4697 -0.0093433107 -0.010714749 -0.0076618622 -0.0096533211 -235.4697 0 1028100 -235.4697 -235.4697 2.5055841e-05 0.00018888598 1.7495561e-05 -0.00013121402 -235.4697 0 1028141 -235.4697 -235.4697 1.8939163e-05 8.4267177e-06 2.5362835e-05 2.3027936e-05 -235.4697 0 Loop time of 0.329902 on 1 procs for 807 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.468621984 -235.469703288 -235.469703288 Force two-norm initial, final = 0.255748 1.24259e-07 Force max component initial, final = 0.223697 5.43712e-08 Final line search alpha, max atom move = 0.5 2.71856e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25537 | 0.25537 | 0.25537 | 0.0 | 77.41 Neigh | 0.013282 | 0.013282 | 0.013282 | 0.0 | 4.03 Comm | 0.013717 | 0.013717 | 0.013717 | 0.0 | 4.16 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.22 Other | | 0.04667 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028141 -235.45202 -235.45202 71.441837 53.207959 -21.755086 182.87264 -235.45202 0 1028200 -235.4544 -235.4544 -7.351267 -7.5519294 -12.097717 -2.4041546 -235.4544 0 1028300 -235.45442 -235.45442 -0.36301482 -0.33970005 -0.28569686 -0.46364756 -235.45442 0 1028400 -235.45442 -235.45442 -0.055888006 -0.11508943 -0.041028472 -0.011546112 -235.45442 0 1028500 -235.45442 -235.45442 0.26684549 -0.093857483 0.48035471 0.41403925 -235.45442 0 1028600 -235.45442 -235.45442 0.0018473 0.00085097824 0.0028761044 0.0018148173 -235.45442 0 1028700 -235.45442 -235.45442 0.0036610998 0.0017116331 0.0054874651 0.0037842013 -235.45442 0 1028800 -235.45442 -235.45442 0.001213485 0.00013729334 0.0018066369 0.0016965248 -235.45442 0 1028822 -235.45442 -235.45442 0.00022900932 0.00093404334 -0.00015210777 -9.490762e-05 -235.45442 0 Loop time of 0.533473 on 1 procs for 681 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.452021012 -235.454421649 -235.454421649 Force two-norm initial, final = 0.422931 2.09713e-06 Force max component initial, final = 0.391888 2.00194e-06 Final line search alpha, max atom move = 1 2.00194e-06 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35385 | 0.35385 | 0.35385 | 0.0 | 66.33 Neigh | 0.040669 | 0.040669 | 0.040669 | 0.0 | 7.62 Comm | 0.045235 | 0.045235 | 0.045235 | 0.0 | 8.48 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.11 Other | | 0.09298 | | | 17.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028822 -235.42776 -235.42776 88.194665 62.196081 -12.096137 214.48405 -235.42776 0 1028900 -235.43001 -235.43001 -0.46880639 -4.205132 -6.1659071 8.9646199 -235.43001 0 1029000 -235.43006 -235.43006 0.076904455 0.13313772 0.11831742 -0.020741775 -235.43006 0 1029100 -235.43006 -235.43006 0.30405768 0.11690264 0.36820188 0.42706852 -235.43006 0 1029200 -235.43006 -235.43006 0.019429645 -0.0032066688 0.04165082 0.019844783 -235.43006 0 1029300 -235.43006 -235.43006 0.044710029 0.018091853 0.054301289 0.061736944 -235.43006 0 1029400 -235.43006 -235.43006 0.01201579 0.0088578591 0.0089248164 0.018264696 -235.43006 0 1029500 -235.43006 -235.43006 0.057512859 0.078343844 0.017953362 0.076241372 -235.43006 0 1029600 -235.43006 -235.43006 -0.00018495989 0.0010312236 -0.0011024646 -0.00048363868 -235.43006 0 1029700 -235.43006 -235.43006 -0.0014121779 -0.0017258507 -0.0012298946 -0.0012807885 -235.43006 0 1029800 -235.43006 -235.43006 -0.00081381807 -0.00094428189 -0.00054467851 -0.0009524938 -235.43006 0 1029869 -235.43006 -235.43006 2.5578573e-05 3.3548399e-06 -1.7296e-05 9.0676878e-05 -235.43006 0 Loop time of 0.620712 on 1 procs for 1047 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427758633 -235.430057756 -235.430057756 Force two-norm initial, final = 0.491321 1.99437e-07 Force max component initial, final = 0.459678 1.94257e-07 Final line search alpha, max atom move = 1 1.94257e-07 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42219 | 0.42219 | 0.42219 | 0.0 | 68.02 Neigh | 0.07559 | 0.07559 | 0.07559 | 0.0 | 12.18 Comm | 0.042231 | 0.042231 | 0.042231 | 0.0 | 6.80 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.004864 | 0.004864 | 0.004864 | 0.0 | 0.78 Other | | 0.07566 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 158 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 : 1029869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029869 -235.392 -235.392 111.69037 74.263331 12.296628 248.51114 -235.392 0 1029900 -235.39383 -235.39383 -15.863985 -16.974381 -18.708143 -11.90943 -235.39383 0 1030000 -235.394 -235.394 -1.4849874 0.80054003 3.0646078 -8.3201101 -235.394 0 1030100 -235.39406 -235.39406 6.2587801 5.6337057 5.1917367 7.9508978 -235.39406 0 1030200 -235.39418 -235.39418 0.1996633 -0.15483902 -0.065254063 0.81908299 -235.39418 0 1030300 -235.39419 -235.39419 -0.47235107 -0.55488525 -0.49319567 -0.36897228 -235.39419 0 1030400 -235.39419 -235.39419 0.095956303 0.20123148 0.22815526 -0.14151783 -235.39419 0 1030500 -235.39419 -235.39419 0.00049441734 0.0048254557 0.0065537667 -0.0098959703 -235.39419 0 1030600 -235.39419 -235.39419 0.0057261782 0.0049811118 0.005716855 0.0064805678 -235.39419 0 1030622 -235.39419 -235.39419 -6.175607e-06 -1.1411777e-05 -9.0396691e-06 1.9246253e-06 -235.39419 0 Loop time of 0.391444 on 1 procs for 753 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.392001052 -235.394188412 -235.394188412 Force two-norm initial, final = 0.567266 4.95016e-07 Force max component initial, final = 0.532669 1.41224e-07 Final line search alpha, max atom move = 0.5 7.06122e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21914 | 0.21914 | 0.21914 | 0.0 | 55.98 Neigh | 0.10759 | 0.10759 | 0.10759 | 0.0 | 27.49 Comm | 0.021686 | 0.021686 | 0.021686 | 0.0 | 5.54 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.18 Other | | 0.0422 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 504 Dangerous builds = 453 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030622 -235.3431 -235.3431 135.92853 63.919988 48.666418 295.19919 -235.3431 0 1030700 -235.34538 -235.34538 4.420554 5.0551845 5.8129216 2.3935558 -235.34538 0 1030800 -235.34544 -235.34544 -3.1421522 -2.4734795 -1.9120889 -5.0408883 -235.34544 0 1030900 -235.3456 -235.3456 3.7258135 3.6007425 4.3680825 3.2086155 -235.3456 0 1031000 -235.34561 -235.34561 0.0043748507 0.0011959765 -0.035969127 0.047897703 -235.34561 0 1031100 -235.34561 -235.34561 0.00083668517 0.0020149477 0.0014520417 -0.00095693392 -235.34561 0 1031195 -235.34561 -235.34561 -1.0457864e-05 -4.5142537e-05 -3.766993e-05 5.1438875e-05 -235.34561 0 Loop time of 0.30843 on 1 procs for 573 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.343103219 -235.345606677 -235.345606677 Force two-norm initial, final = 0.666218 3.95492e-07 Force max component initial, final = 0.632854 1.20005e-07 Final line search alpha, max atom move = 1 1.20005e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14949 | 0.14949 | 0.14949 | 0.0 | 48.47 Neigh | 0.11387 | 0.11387 | 0.11387 | 0.0 | 36.92 Comm | 0.015392 | 0.015392 | 0.015392 | 0.0 | 4.99 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.15 Other | | 0.02914 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 370 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031195 -235.28294 -235.28294 158.50049 37.771573 80.930911 356.799 -235.28294 0 1031200 -235.28394 -235.28394 234.43883 283.36082 225.44704 194.50864 -235.28394 0 1031300 -235.28621 -235.28621 -4.5841206 -9.8827091 -13.673105 9.803452 -235.28621 0 1031400 -235.28632 -235.28632 9.0688445 11.574856 13.477965 2.1537126 -235.28632 0 1031500 -235.28637 -235.28637 -4.9032385 -4.3471973 -4.0798053 -6.2827128 -235.28637 0 1031600 -235.28658 -235.28658 -2.9998642 -3.3618754 -2.6840677 -2.9536494 -235.28658 0 1031700 -235.2866 -235.2866 -0.089461477 -0.088915583 -0.12720831 -0.052260533 -235.2866 0 1031800 -235.28661 -235.28661 -0.10389365 -0.078926351 -0.36450187 0.13174726 -235.28661 0 1031900 -235.28661 -235.28661 -0.058720543 -0.0085530795 -0.11543902 -0.052169534 -235.28661 0 1032000 -235.28661 -235.28661 -0.00025408173 -0.00010863097 -9.3985084e-05 -0.00055962914 -235.28661 0 1032100 -235.28661 -235.28661 -3.2761294e-06 -1.0633343e-06 -1.1163818e-05 2.3987642e-06 -235.28661 0 1032185 -235.28661 -235.28661 7.5856697e-09 8.9934851e-07 1.039432e-06 -1.9160235e-06 -235.28661 0 Loop time of 0.500828 on 1 procs for 990 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.282936905 -235.286605277 -235.286605277 Force two-norm initial, final = 0.800935 5.10446e-09 Force max component initial, final = 0.765087 4.1069e-09 Final line search alpha, max atom move = 1 4.1069e-09 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27833 | 0.27833 | 0.27833 | 0.0 | 55.57 Neigh | 0.1437 | 0.1437 | 0.1437 | 0.0 | 28.69 Comm | 0.027435 | 0.027435 | 0.027435 | 0.0 | 5.48 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.17 Other | | 0.05034 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 644 Dangerous builds = 567 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032185 -235.22155 -235.22155 254.09903 98.935386 160.31668 503.04502 -235.22155 0 1032200 -235.22815 -235.22815 6.1146387 49.50378 -36.052788 4.8929239 -235.22815 0 1032300 -235.22953 -235.22953 11.714788 11.136408 11.101999 12.905957 -235.22953 0 1032400 -235.22961 -235.22961 0.71073485 1.0772945 2.4689448 -1.4140348 -235.22961 0 1032500 -235.22963 -235.22963 -0.0069261809 -0.069351739 0.48637583 -0.43780264 -235.22963 0 1032600 -235.22963 -235.22963 0.052227436 0.038338797 -0.03834246 0.15668597 -235.22963 0 1032700 -235.22963 -235.22963 0.023128301 0.32691549 -0.24172622 -0.015804371 -235.22963 0 1032800 -235.22963 -235.22963 -0.014051735 -0.055334824 -0.027039263 0.040218882 -235.22963 0 1032900 -235.22963 -235.22963 0.036992927 0.039250672 0.046233978 0.02549413 -235.22963 0 1033000 -235.22963 -235.22963 0.082099486 0.068121152 0.071978969 0.10619834 -235.22963 0 1033100 -235.22963 -235.22963 0.012219356 0.016904258 0.018970197 0.00078361337 -235.22963 0 1033200 -235.22963 -235.22963 0.00039150001 0.0058420587 0.011402427 -0.016069986 -235.22963 0 1033218 -235.22963 -235.22963 -0.0173759 -0.023081443 -0.025297974 -0.0037482839 -235.22963 0 Loop time of 0.396625 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 = -235.221552569 -235.229629266 -235.229629266 Force two-norm initial, final = 1.16838 7.45669e-05 Force max component initial, final = 1.07897 5.42812e-05 Final line search alpha, max atom move = 1 5.42812e-05 Iterations, force evaluations = 1033 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27686 | 0.27686 | 0.27686 | 0.0 | 69.80 Neigh | 0.045956 | 0.045956 | 0.045956 | 0.0 | 11.59 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 4.84 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.04 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.23 Other | | 0.05351 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 232 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033218 -235.18226 -235.18226 362.4448 201.09793 238.57081 647.66565 -235.18226 0 1033300 -235.19744 -235.19744 17.443337 16.328946 16.278335 19.72273 -235.19744 0 1033400 -235.1981 -235.1981 -1.6043942 -1.0791024 -1.3979734 -2.3361067 -235.1981 0 1033500 -235.19816 -235.19816 -3.8994259 -3.609598 -3.5765847 -4.5120951 -235.19816 0 1033600 -235.19816 -235.19816 -0.0631966 -0.20171935 -0.010018562 0.022148107 -235.19816 0 1033700 -235.19816 -235.19816 0.023709791 0.10964147 0.1033297 -0.1418418 -235.19816 0 1033800 -235.19816 -235.19816 0.03350976 0.022881407 0.029338769 0.048309103 -235.19816 0 1033900 -235.19816 -235.19816 -0.0020619181 -0.0093842246 0.0010644611 0.002134009 -235.19816 0 1034000 -235.19816 -235.19816 -0.00054132255 -0.00051371411 -0.00050925712 -0.00060099642 -235.19816 0 1034006 -235.19816 -235.19816 -7.9825462e-08 -1.3142082e-05 1.2781602e-05 1.210033e-07 -235.19816 0 Loop time of 0.320263 on 1 procs for 788 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.182258059 -235.198161666 -235.198161666 Force two-norm initial, final = 1.56278 8.88762e-08 Force max component initial, final = 1.38987 3.30409e-08 Final line search alpha, max atom move = 0.5 1.65205e-08 Iterations, force evaluations = 788 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1949 | 0.1949 | 0.1949 | 0.0 | 60.86 Neigh | 0.071973 | 0.071973 | 0.071973 | 0.0 | 22.47 Comm | 0.015581 | 0.015581 | 0.015581 | 0.0 | 4.87 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.19 Other | | 0.03707 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 273 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034006 -235.18618 -235.18618 331.78961 217.87612 241.63058 535.86213 -235.18618 0 1034100 -235.19327 -235.19327 -5.4314944 -2.3273148 -1.8647 -12.102468 -235.19327 0 1034200 -235.19335 -235.19335 -1.958599 -1.8460551 -1.8325789 -2.197163 -235.19335 0 1034300 -235.19337 -235.19337 0.036877358 0.077642588 0.082668936 -0.04967945 -235.19337 0 1034400 -235.19337 -235.19337 0.17703958 0.12994979 0.20270185 0.19846711 -235.19337 0 1034500 -235.19337 -235.19337 0.0015766801 0.034903064 -0.0084809467 -0.021692077 -235.19337 0 1034508 -235.19337 -235.19337 -0.026534493 -0.027477086 -0.019342192 -0.0327842 -235.19337 0 Loop time of 0.256548 on 1 procs for 502 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186178183 -235.19336759 -235.19336759 Force two-norm initial, final = 1.35813 0.000103849 Force max component initial, final = 1.15083 7.03959e-05 Final line search alpha, max atom move = 1 7.03959e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17339 | 0.17339 | 0.17339 | 0.0 | 67.58 Neigh | 0.044647 | 0.044647 | 0.044647 | 0.0 | 17.40 Comm | 0.011526 | 0.011526 | 0.011526 | 0.0 | 4.49 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.17 Other | | 0.02645 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 216 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034508 -235.19297 -235.19297 -52.166099 -42.54483 -39.321449 -74.632019 -235.19297 0 1034600 -235.19306 -235.19306 5.3815628 6.8567219 7.1215775 2.1663888 -235.19306 0 1034700 -235.1931 -235.1931 0.79728772 -0.82156049 0.62869648 2.5847272 -235.1931 0 1034800 -235.1931 -235.1931 0.0011615931 0.028196865 -0.21922896 0.19451687 -235.1931 0 1034900 -235.1931 -235.1931 0.06483134 0.083190576 0.12305819 -0.011754745 -235.1931 0 1035000 -235.1931 -235.1931 0.022261739 0.020968256 0.028536602 0.017280359 -235.1931 0 1035015 -235.1931 -235.1931 0.02666257 0.0079789638 0.034575809 0.037432936 -235.1931 0 Loop time of 0.274795 on 1 procs for 507 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192969802 -235.193101652 -235.193101652 Force two-norm initial, final = 0.204231 0.000111157 Force max component initial, final = 0.160359 8.04305e-05 Final line search alpha, max atom move = 1 8.04305e-05 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16532 | 0.16532 | 0.16532 | 0.0 | 60.16 Neigh | 0.064706 | 0.064706 | 0.064706 | 0.0 | 23.55 Comm | 0.014319 | 0.014319 | 0.014319 | 0.0 | 5.21 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.18 Other | | 0.02987 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 308 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035015 -235.19111 -235.19111 290.00624 207.00999 233.60164 429.4071 -235.19111 0 1035100 -235.19415 -235.19415 2.556791 -1.66161 -2.0242374 11.35622 -235.19415 0 1035200 -235.19433 -235.19433 -0.29137076 -0.45799099 -0.44444342 0.02832214 -235.19433 0 1035300 -235.19435 -235.19435 0.13827426 0.2046681 -0.45899131 0.66914598 -235.19435 0 1035400 -235.19435 -235.19435 0.080620829 -0.078813161 -0.50744705 0.8281227 -235.19435 0 1035500 -235.19435 -235.19435 -0.024598363 -0.014774834 -0.057896402 -0.0011238529 -235.19435 0 1035600 -235.19435 -235.19435 -0.029816039 -0.006260252 -0.058318268 -0.024869598 -235.19435 0 1035700 -235.19435 -235.19435 -0.029918949 -0.015646239 -0.032986414 -0.041124195 -235.19435 0 1035800 -235.19435 -235.19435 0.013985604 0.025981785 0.015273674 0.00070135388 -235.19435 0 1035900 -235.19435 -235.19435 0.00067322819 0.0009074745 0.00038390636 0.0007283037 -235.19435 0 1036000 -235.19435 -235.19435 0.0047163626 0.010931744 0.00046198558 0.0027553587 -235.19435 0 1036100 -235.19435 -235.19435 0.0016552704 -0.00043080859 0.0039153646 0.0014812551 -235.19435 0 1036113 -235.19435 -235.19435 -4.9365707e-06 -0.00024834978 0.00023754267 -4.0025998e-06 -235.19435 0 Loop time of 0.517648 on 1 procs for 1098 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 = -235.191109441 -235.194347605 -235.194347605 Force two-norm initial, final = 1.14695 8.84855e-07 Force max component initial, final = 0.922579 5.33828e-07 Final line search alpha, max atom move = 1 5.33828e-07 Iterations, force evaluations = 1098 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35543 | 0.35543 | 0.35543 | 0.0 | 68.66 Neigh | 0.06438 | 0.06438 | 0.06438 | 0.0 | 12.44 Comm | 0.025723 | 0.025723 | 0.025723 | 0.0 | 4.97 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.04 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.23 Other | | 0.07071 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 270 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036113 -235.19475 -235.19475 273.87988 206.29167 229.29491 386.05306 -235.19475 0 1036200 -235.19693 -235.19693 -2.0898817 3.3714145 3.9574453 -13.598505 -235.19693 0 1036300 -235.19701 -235.19701 4.0274305 0.79968029 3.8318136 7.4507975 -235.19701 0 1036400 -235.19704 -235.19704 -0.047538788 -0.43376213 -0.08278403 0.3739298 -235.19704 0 1036500 -235.19704 -235.19704 -0.11686113 -0.11365 -0.12106079 -0.11587259 -235.19704 0 1036600 -235.19704 -235.19704 -0.0039425158 -0.0012537807 -0.019345007 0.0087712407 -235.19704 0 1036700 -235.19704 -235.19704 -0.040840297 -0.047871027 -0.017968065 -0.056681799 -235.19704 0 1036800 -235.19704 -235.19704 -0.017149466 0.0020285323 -0.03384758 -0.019629351 -235.19704 0 1036900 -235.19704 -235.19704 -1.9723031e-06 4.034131e-06 -9.7414118e-06 -2.0962855e-07 -235.19704 0 1036926 -235.19704 -235.19704 -4.4275877e-07 -3.6917895e-05 3.2735668e-05 2.8539507e-06 -235.19704 0 Loop time of 0.459732 on 1 procs for 813 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194754395 -235.197038219 -235.197038219 Force two-norm initial, final = 1.0668 1.06813e-07 Force max component initial, final = 0.829754 7.93799e-08 Final line search alpha, max atom move = 1 7.93799e-08 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27587 | 0.27587 | 0.27587 | 0.0 | 60.01 Neigh | 0.092182 | 0.092182 | 0.092182 | 0.0 | 20.05 Comm | 0.021917 | 0.021917 | 0.021917 | 0.0 | 4.77 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.18 Other | | 0.06882 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 310 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036926 -235.19838 -235.19838 256.67078 200.73467 215.14999 354.12767 -235.19838 0 1037000 -235.20012 -235.20012 -1.0806559 -3.6633342 -3.7468819 4.1682484 -235.20012 0 1037100 -235.20018 -235.20018 -6.5967163 -7.2778743 -5.5815781 -6.9306965 -235.20018 0 1037200 -235.2002 -235.2002 -0.062482394 -0.0054930106 -0.16918751 -0.012766666 -235.2002 0 1037300 -235.2002 -235.2002 0.24177363 0.33550925 0.30018057 0.089631066 -235.2002 0 1037400 -235.2002 -235.2002 0.014668489 -0.0034925574 -0.035042804 0.082540828 -235.2002 0 1037500 -235.2002 -235.2002 0.12233108 0.086481056 0.10444024 0.17607194 -235.2002 0 1037600 -235.2002 -235.2002 0.0047537817 0.0099053642 -0.012441436 0.016797417 -235.2002 0 1037700 -235.2002 -235.2002 -0.00092757887 -0.0055345672 0.002859552 -0.00010772144 -235.2002 0 1037800 -235.2002 -235.2002 -0.00036039344 -0.001470268 0.00015483977 0.00023424794 -235.2002 0 1037900 -235.2002 -235.2002 -5.2924988e-06 -1.1737831e-06 -5.7980178e-06 -8.9056955e-06 -235.2002 0 1037940 -235.2002 -235.2002 -1.0477336e-06 -1.8551065e-06 -1.4736649e-06 1.8557045e-07 -235.2002 0 Loop time of 0.501529 on 1 procs for 1014 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198378221 -235.200195539 -235.200195539 Force two-norm initial, final = 0.994126 1.04176e-08 Force max component initial, final = 0.761411 4.36397e-09 Final line search alpha, max atom move = 1 4.36397e-09 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35016 | 0.35016 | 0.35016 | 0.0 | 69.82 Neigh | 0.050443 | 0.050443 | 0.050443 | 0.0 | 10.06 Comm | 0.022669 | 0.022669 | 0.022669 | 0.0 | 4.52 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.04 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.22 Other | | 0.07695 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 190 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 : 1037940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037940 -235.20205 -235.20205 222.39165 178.46447 186.96897 301.74151 -235.20205 0 1038000 -235.20323 -235.20323 -40.840707 -41.543965 -41.549256 -39.4289 -235.20323 0 1038100 -235.2033 -235.2033 -1.6895979 -0.98292346 -1.3993624 -2.6865079 -235.2033 0 1038200 -235.20331 -235.20331 1.3153708 1.32804 1.4345438 1.1835287 -235.20331 0 1038300 -235.20331 -235.20331 -0.00083428843 -0.067848421 0.024472484 0.040873072 -235.20331 0 1038400 -235.20331 -235.20331 -0.0060892866 0.0028385453 0.0031099142 -0.024216319 -235.20331 0 1038500 -235.20331 -235.20331 2.374384e-05 8.2595542e-05 8.3957131e-05 -9.5321154e-05 -235.20331 0 1038542 -235.20331 -235.20331 2.9027607e-05 -7.2238026e-05 -8.2367377e-05 0.00024168822 -235.20331 0 Loop time of 0.270318 on 1 procs for 602 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 = -235.202045199 -235.203308139 -235.203308139 Force two-norm initial, final = 0.857959 6.10077e-07 Force max component initial, final = 0.648994 5.19902e-07 Final line search alpha, max atom move = 1 5.19902e-07 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17847 | 0.17847 | 0.17847 | 0.0 | 66.02 Neigh | 0.041161 | 0.041161 | 0.041161 | 0.0 | 15.23 Comm | 0.013806 | 0.013806 | 0.013806 | 0.0 | 5.11 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.08 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.24 Other | | 0.03602 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 169 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 : 1038542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038542 -235.20521 -235.20521 173.22021 142.65301 145.29265 231.71499 -235.20521 0 1038600 -235.20591 -235.20591 3.346955 2.0429912 5.3166313 2.6812424 -235.20591 0 1038700 -235.20593 -235.20593 0.24281472 0.34008127 0.23148907 0.15687383 -235.20593 0 1038800 -235.20594 -235.20594 -0.058850585 -0.084611499 -0.008560065 -0.08338019 -235.20594 0 1038900 -235.20594 -235.20594 -0.25762984 -0.17963501 -0.24646731 -0.34678721 -235.20594 0 1039000 -235.20594 -235.20594 0.021086806 0.04016606 0.043687786 -0.020593429 -235.20594 0 1039100 -235.20594 -235.20594 -9.699742e-05 -0.00031578327 -0.0035923182 0.0036171092 -235.20594 0 1039200 -235.20594 -235.20594 -0.00022736196 0.00034899821 0.0001711471 -0.0012022312 -235.20594 0 1039281 -235.20594 -235.20594 7.957578e-05 8.1157431e-05 8.7078656e-05 7.0491253e-05 -235.20594 0 Loop time of 0.326297 on 1 procs for 739 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.205211603 -235.205936531 -235.205936531 Force two-norm initial, final = 0.666215 5.86214e-07 Force max component initial, final = 0.498523 1.87374e-07 Final line search alpha, max atom move = 0.5 9.3687e-08 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23751 | 0.23751 | 0.23751 | 0.0 | 72.79 Neigh | 0.0249 | 0.0249 | 0.0249 | 0.0 | 7.63 Comm | 0.015532 | 0.015532 | 0.015532 | 0.0 | 4.76 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.04 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.24 Other | | 0.04745 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 100 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 : 1039281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039281 -235.20729 -235.20729 101.3878 84.55421 85.3333 134.27589 -235.20729 0 1039300 -235.20742 -235.20742 13.972818 8.9070689 8.9618105 24.049576 -235.20742 0 1039400 -235.20751 -235.20751 3.4028606 5.9503634 6.1082316 -1.8500131 -235.20751 0 1039500 -235.20752 -235.20752 0.69372469 0.56489779 1.528155 -0.011878721 -235.20752 0 1039600 -235.20752 -235.20752 0.13005237 0.10433441 0.14905906 0.13676363 -235.20752 0 1039700 -235.20752 -235.20752 -0.041129195 -0.031734564 -0.045067933 -0.046585088 -235.20752 0 1039726 -235.20752 -235.20752 0.00044331067 -0.00052022146 0.0030802097 -0.0012300562 -235.20752 0 Loop time of 0.258142 on 1 procs for 445 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207287509 -235.207524215 -235.207524215 Force two-norm initial, final = 0.389153 1.1402e-05 Force max component initial, final = 0.288953 6.62901e-06 Final line search alpha, max atom move = 1 6.62901e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14664 | 0.14664 | 0.14664 | 0.0 | 56.81 Neigh | 0.056304 | 0.056304 | 0.056304 | 0.0 | 21.81 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 10.05 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.18 Other | | 0.02869 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 214 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039726 -235.20779 -235.20779 16.390798 13.806674 13.979215 21.386506 -235.20779 0 1039800 -235.2078 -235.2078 0.014995689 0.076957149 -0.031568069 -0.00040201369 -235.2078 0 1039900 -235.2078 -235.2078 -0.00752833 -0.010949812 -0.010384269 -0.0012509084 -235.2078 0 1040000 -235.2078 -235.2078 6.2639709e-05 2.2733395e-05 0.0001002133 6.4972428e-05 -235.2078 0 1040100 -235.2078 -235.2078 -7.9952773e-07 -5.3774512e-07 -9.9987414e-07 -8.6096392e-07 -235.2078 0 Loop time of 0.171967 on 1 procs for 374 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207792078 -235.207797851 -235.207797851 Force two-norm initial, final = 0.0627197 3.16393e-09 Force max component initial, final = 0.0460285 2.15198e-09 Final line search alpha, max atom move = 1 2.15198e-09 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13665 | 0.13665 | 0.13665 | 0.0 | 79.46 Neigh | 0.0033886 | 0.0033886 | 0.0033886 | 0.0 | 1.97 Comm | 0.0069442 | 0.0069442 | 0.0069442 | 0.0 | 4.04 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.25 Other | | 0.0245 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040100 -235.20649 -235.20649 -75.35136 -63.411336 -64.187852 -98.454893 -235.20649 0 1040200 -235.20661 -235.20661 -0.91948472 -0.31995023 -1.1603491 -1.2781548 -235.20661 0 1040300 -235.20662 -235.20662 -0.024695627 -0.012656009 0.031017735 -0.092448607 -235.20662 0 1040400 -235.20662 -235.20662 -0.030067856 -0.027107428 -0.026781671 -0.03631447 -235.20662 0 1040500 -235.20662 -235.20662 -1.0848466e-06 0.00012139961 -9.2740479e-05 -3.1913669e-05 -235.20662 0 1040600 -235.20662 -235.20662 3.2247432e-07 5.7733195e-06 -1.9669583e-06 -2.8389382e-06 -235.20662 0 1040696 -235.20662 -235.20662 -4.8284358e-08 -3.688624e-08 -4.4872779e-08 -6.3094055e-08 -235.20662 0 Loop time of 0.255619 on 1 procs for 596 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 = -235.206493689 -235.206615521 -235.206615521 Force two-norm initial, final = 0.288418 1.91465e-10 Force max component initial, final = 0.211901 1.35787e-10 Final line search alpha, max atom move = 1 1.35787e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19869 | 0.19869 | 0.19869 | 0.0 | 77.73 Neigh | 0.0068562 | 0.0068562 | 0.0068562 | 0.0 | 2.68 Comm | 0.011041 | 0.011041 | 0.011041 | 0.0 | 4.32 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.06 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.24 Other | | 0.03826 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 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 : 1040696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040696 -235.20376 -235.20376 -158.5859 -133.49281 -134.67393 -207.59096 -235.20376 0 1040700 -235.20386 -235.20386 29.853952 24.462969 24.700494 40.398394 -235.20386 0 1040800 -235.2043 -235.2043 -2.3784977 -1.8389421 -1.6957349 -3.6008162 -235.2043 0 1040900 -235.2043 -235.2043 0.11152451 -0.26583228 0.065810403 0.53459541 -235.2043 0 1041000 -235.2043 -235.2043 -0.07729461 -0.03319996 0.029622455 -0.22830632 -235.2043 0 1041100 -235.2043 -235.2043 -0.0060341122 0.00049447314 -0.0052989304 -0.013297879 -235.2043 0 1041200 -235.2043 -235.2043 0.002886137 0.0068548035 0.023322064 -0.021518457 -235.2043 0 1041300 -235.2043 -235.2043 0.0013077017 -0.0052349837 0.0026783961 0.0064796927 -235.2043 0 1041400 -235.2043 -235.2043 -0.040885475 -0.063276791 0.029954552 -0.089334186 -235.2043 0 1041500 -235.2043 -235.2043 0.00090246857 0.00090764063 0.00070685258 0.0010929125 -235.2043 0 1041584 -235.2043 -235.2043 1.4897874e-06 3.3461904e-06 1.0397679e-06 8.3403976e-08 -235.2043 0 Loop time of 0.378804 on 1 procs for 888 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203755302 -235.204303738 -235.204303738 Force two-norm initial, final = 0.607199 1.11645e-08 Force max component initial, final = 0.446748 7.20017e-09 Final line search alpha, max atom move = 1 7.20017e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2772 | 0.2772 | 0.2772 | 0.0 | 73.18 Neigh | 0.027218 | 0.027218 | 0.027218 | 0.0 | 7.19 Comm | 0.017931 | 0.017931 | 0.017931 | 0.0 | 4.73 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.05 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.24 Other | | 0.05537 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 116 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 : 1041584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041584 -235.20024 -235.20024 -217.96046 -179.48775 -187.83506 -286.55856 -235.20024 0 1041600 -235.2008 -235.2008 30.629729 24.902672 24.929592 42.056922 -235.2008 0 1041700 -235.20109 -235.20109 -10.850211 -14.338392 -14.434281 -3.7779599 -235.20109 0 1041800 -235.20117 -235.20117 -2.0745943 -0.14661426 -0.10336677 -5.9738018 -235.20117 0 1041900 -235.20124 -235.20124 17.269658 22.234367 22.39637 7.1782377 -235.20124 0 1042000 -235.20129 -235.20129 -0.2917245 0.68690938 -0.81188698 -0.75019589 -235.20129 0 1042100 -235.2013 -235.2013 0.060545568 0.054803281 0.097712199 0.029121225 -235.2013 0 1042200 -235.2013 -235.2013 0.15108565 0.20546366 0.31263083 -0.064837541 -235.2013 0 1042300 -235.2013 -235.2013 0.049848005 0.039913139 0.043909094 0.065721783 -235.2013 0 1042400 -235.2013 -235.2013 0.012128959 -0.0077813027 0.049377412 -0.0052092325 -235.2013 0 1042500 -235.2013 -235.2013 0.009453274 0.0099620387 0.0044297801 0.013968003 -235.2013 0 1042582 -235.2013 -235.2013 0.0024731116 0.0015883837 0.0057521723 7.8778758e-05 -235.2013 0 Loop time of 0.612327 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 = -235.200241191 -235.201301111 -235.201301111 Force two-norm initial, final = 0.835107 1.99893e-05 Force max component initial, final = 0.61657 1.23744e-05 Final line search alpha, max atom move = 1 1.23744e-05 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32429 | 0.32429 | 0.32429 | 0.0 | 52.96 Neigh | 0.18452 | 0.18452 | 0.18452 | 0.0 | 30.13 Comm | 0.03471 | 0.03471 | 0.03471 | 0.0 | 5.67 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.18 Other | | 0.06752 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 695 Dangerous builds = 656 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042582 -235.19651 -235.19651 -258.94565 -209.08029 -224.23682 -343.51984 -235.19651 0 1042600 -235.19795 -235.19795 13.010104 6.3949275 8.2819885 24.353396 -235.19795 0 1042700 -235.19804 -235.19804 -1.0174532 -0.56714873 -0.54756195 -1.9376489 -235.19804 0 1042800 -235.19809 -235.19809 0.92743946 1.0864668 4.4152163 -2.7193647 -235.19809 0 1042900 -235.19811 -235.19811 0.11659112 0.28091179 -0.066793981 0.13565554 -235.19811 0 1043000 -235.19811 -235.19811 0.075744508 -0.097623269 0.17263892 0.15221787 -235.19811 0 1043100 -235.19811 -235.19811 -0.013404988 -0.068669481 0.01363537 0.014819147 -235.19811 0 1043200 -235.19811 -235.19811 -0.014049017 0.056968539 -0.040751397 -0.058364192 -235.19811 0 1043300 -235.19811 -235.19811 -0.0026768324 -0.002946452 -0.020342526 0.015258481 -235.19811 0 1043383 -235.19811 -235.19811 0.004447648 0.0048030566 0.0053146513 0.003225236 -235.19811 0 Loop time of 0.408611 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 = -235.196513737 -235.198108343 -235.198108343 Force two-norm initial, final = 0.99387 2.29453e-05 Force max component initial, final = 0.738931 1.14297e-05 Final line search alpha, max atom move = 1 1.14297e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25838 | 0.25838 | 0.25838 | 0.0 | 63.23 Neigh | 0.074362 | 0.074362 | 0.074362 | 0.0 | 18.20 Comm | 0.021461 | 0.021461 | 0.021461 | 0.0 | 5.25 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.22 Other | | 0.05338 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 284 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043383 -235.19316 -235.19316 -275.87443 -214.98831 -240.75661 -371.87838 -235.19316 0 1043400 -235.19482 -235.19482 -0.43768368 1.7418515 -2.7564967 -0.29840575 -235.19482 0 1043500 -235.19515 -235.19515 -3.9576164 -3.5783162 -5.1110327 -3.1835002 -235.19515 0 1043600 -235.19519 -235.19519 0.31722969 0.23099605 0.40918023 0.31151278 -235.19519 0 1043700 -235.19519 -235.19519 -0.24595666 -0.28978388 -0.16823777 -0.27984831 -235.19519 0 1043800 -235.19519 -235.19519 0.119137 -0.029609362 0.18105451 0.20596586 -235.19519 0 1043900 -235.19519 -235.19519 0.0016758129 0.0015421095 -0.0023099273 0.0057952566 -235.19519 0 1044000 -235.19519 -235.19519 0.0012197531 0.0017635274 -0.0021259686 0.0040217005 -235.19519 0 1044100 -235.19519 -235.19519 -0.0012752352 -0.0008481452 -0.001741616 -0.0012359446 -235.19519 0 1044200 -235.19519 -235.19519 -0.00026713199 -0.00028920516 0.00022344674 -0.00073563756 -235.19519 0 1044300 -235.19519 -235.19519 6.9837855e-06 -6.157319e-05 7.3417519e-05 9.1070275e-06 -235.19519 0 1044400 -235.19519 -235.19519 3.7277597e-05 6.3506105e-05 -2.9180696e-05 7.7507382e-05 -235.19519 0 1044466 -235.19519 -235.19519 -5.1852068e-08 -1.1072588e-09 -1.1832582e-07 -3.6123125e-08 -235.19519 0 Loop time of 0.467341 on 1 procs for 1083 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193161083 -235.195191887 -235.195191887 Force two-norm initial, final = 1.06266 1.85512e-09 Force max component initial, final = 0.799674 4.75155e-10 Final line search alpha, max atom move = 0.5 2.37578e-10 Iterations, force evaluations = 1083 2165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34166 | 0.34166 | 0.34166 | 0.0 | 73.11 Neigh | 0.032958 | 0.032958 | 0.032958 | 0.0 | 7.05 Comm | 0.02206 | 0.02206 | 0.02206 | 0.0 | 4.72 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.05 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.25 Other | | 0.0693 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044466 -235.19085 -235.19085 -269.48964 -197.552 -237.55642 -373.36051 -235.19085 0 1044500 -235.19173 -235.19173 -14.403984 -32.983041 -35.587394 25.358482 -235.19173 0 1044600 -235.19249 -235.19249 15.144959 20.577246 21.56697 3.29066 -235.19249 0 1044700 -235.19274 -235.19274 -11.499937 -10.540553 -10.519487 -13.43977 -235.19274 0 1044800 -235.19284 -235.19284 -3.0126845 -7.3378604 -7.9454064 6.2452133 -235.19284 0 1044900 -235.19311 -235.19311 9.5976565 12.966465 0.34581978 15.480684 -235.19311 0 1045000 -235.19314 -235.19314 -0.058412623 -0.12314546 0.058173262 -0.11026567 -235.19314 0 1045100 -235.19314 -235.19314 -0.079822817 -0.0728986 -0.033864368 -0.13270548 -235.19314 0 1045200 -235.19314 -235.19314 -0.013786499 -0.16075591 0.082660181 0.036736233 -235.19314 0 1045300 -235.19314 -235.19314 -0.0011275113 0.00059331542 -0.0010805703 -0.002895279 -235.19314 0 1045400 -235.19314 -235.19314 -0.0035629822 0.0029031193 -0.004210676 -0.00938139 -235.19314 0 1045500 -235.19314 -235.19314 -4.6674561e-05 3.8826312e-05 0.0003236421 -0.0005024921 -235.19314 0 1045524 -235.19314 -235.19314 -2.2348633e-05 -1.4450669e-05 -4.451401e-05 -8.0812193e-06 -235.19314 0 Loop time of 0.653398 on 1 procs for 1058 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.190847029 -235.193136842 -235.193136842 Force two-norm initial, final = 1.04566 1.28168e-06 Force max component initial, final = 0.802575 4.87229e-07 Final line search alpha, max atom move = 0.5 2.43615e-07 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3356 | 0.3356 | 0.3356 | 0.0 | 51.36 Neigh | 0.20831 | 0.20831 | 0.20831 | 0.0 | 31.88 Comm | 0.038359 | 0.038359 | 0.038359 | 0.0 | 5.87 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.17 Other | | 0.06982 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 808 Dangerous builds = 762 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045524 -235.19225 -235.19225 -285.12062 -191.70589 -232.56585 -431.09011 -235.19225 0 1045600 -235.19672 -235.19672 57.280659 56.70713 57.384433 57.750415 -235.19672 0 1045700 -235.19728 -235.19728 27.970704 31.336914 36.129028 16.44617 -235.19728 0 1045800 -235.19735 -235.19735 3.3457088 3.3036785 5.3706744 1.3627734 -235.19735 0 1045900 -235.19735 -235.19735 -0.38720722 -1.1326726 -1.3078377 1.2788886 -235.19735 0 1046000 -235.19735 -235.19735 -0.17928917 -0.20416772 -0.12924892 -0.20445085 -235.19735 0 1046100 -235.19735 -235.19735 0.0033292898 0.0027958614 0.0029157925 0.0042762155 -235.19735 0 1046197 -235.19735 -235.19735 -8.8113614e-07 4.5337862e-06 5.8739397e-06 -1.3051134e-05 -235.19735 0 Loop time of 0.352683 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192250613 -235.197350468 -235.197350468 Force two-norm initial, final = 1.13694 4.58894e-08 Force max component initial, final = 0.92633 2.80483e-08 Final line search alpha, max atom move = 1 2.80483e-08 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20866 | 0.20866 | 0.20866 | 0.0 | 59.16 Neigh | 0.081728 | 0.081728 | 0.081728 | 0.0 | 23.17 Comm | 0.019227 | 0.019227 | 0.019227 | 0.0 | 5.45 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.20 Other | | 0.04227 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 316 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046197 -235.21159 -235.21159 -282.23332 -159.81226 -214.1669 -472.7208 -235.21159 0 1046200 -235.21229 -235.21229 -61.377256 -59.650801 -68.299348 -56.181618 -235.21229 0 1046300 -235.21676 -235.21676 -20.732693 -2.3479892 2.1308584 -61.98095 -235.21676 0 1046400 -235.21828 -235.21828 25.486448 15.771234 13.912668 46.775443 -235.21828 0 1046500 -235.21892 -235.21892 -20.883138 -25.337908 -26.785341 -10.526166 -235.21892 0 1046600 -235.21994 -235.21994 3.1355361 5.4673217 6.0929485 -2.153662 -235.21994 0 1046700 -235.22022 -235.22022 -2.6279028 1.5752678 -2.548008 -6.9109682 -235.22022 0 1046800 -235.22023 -235.22023 -0.21831547 -0.19869612 -0.27001396 -0.18623633 -235.22023 0 1046900 -235.22023 -235.22023 -0.0043764688 0.080566845 -0.095861383 0.0021651316 -235.22023 0 1047000 -235.22023 -235.22023 -0.044922248 -0.03247473 -0.040320995 -0.061971018 -235.22023 0 1047100 -235.22023 -235.22023 0.0012945762 3.4333181e-05 0.0037761797 7.3215861e-05 -235.22023 0 1047200 -235.22023 -235.22023 0.035535443 0.033102426 0.054099864 0.01940404 -235.22023 0 1047300 -235.22023 -235.22023 -0.00079115578 -0.0075983146 0.00083181582 0.0043930314 -235.22023 0 1047353 -235.22023 -235.22023 0.0050044212 0.0073048534 0.0029292989 0.0047791112 -235.22023 0 Loop time of 0.690868 on 1 procs for 1156 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.211592849 -235.220230814 -235.220230814 Force two-norm initial, final = 1.17648 2.08345e-05 Force max component initial, final = 1.0153 1.56772e-05 Final line search alpha, max atom move = 1 1.56772e-05 Iterations, force evaluations = 1156 2311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38275 | 0.38275 | 0.38275 | 0.0 | 55.40 Neigh | 0.18909 | 0.18909 | 0.18909 | 0.0 | 27.37 Comm | 0.038805 | 0.038805 | 0.038805 | 0.0 | 5.62 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.18 Other | | 0.07877 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 751 Dangerous builds = 650 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047353 -235.25702 -235.25702 -274.30778 -125.16684 -195.57507 -502.18142 -235.25702 0 1047400 -235.26669 -235.26669 35.233738 41.196858 55.060005 9.4443506 -235.26669 0 1047500 -235.26684 -235.26684 17.047782 26.735776 32.603401 -8.1958313 -235.26684 0 1047600 -235.26707 -235.26707 0.090149652 -0.18182021 0.21769493 0.23457424 -235.26707 0 1047700 -235.26707 -235.26707 0.51186227 0.78099808 0.78002651 -0.025437799 -235.26707 0 1047800 -235.26707 -235.26707 0.2590113 0.23521313 0.38951109 0.15230968 -235.26707 0 1047840 -235.26707 -235.26707 -0.0003618962 0.0069176108 -0.010284299 0.0022809993 -235.26707 0 Loop time of 0.281119 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.257022723 -235.267072645 -235.267072645 Force two-norm initial, final = 1.20221 2.90032e-05 Force max component initial, final = 1.07792 2.20647e-05 Final line search alpha, max atom move = 1 2.20647e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16057 | 0.16057 | 0.16057 | 0.0 | 57.12 Neigh | 0.07174 | 0.07174 | 0.07174 | 0.0 | 25.52 Comm | 0.015406 | 0.015406 | 0.015406 | 0.0 | 5.48 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.04 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.18 Other | | 0.03279 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 280 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047840 -235.31804 -235.31804 -196.37785 -67.138663 -128.96 -393.0349 -235.31804 0 1047900 -235.32262 -235.32262 14.592522 11.46057 8.7702013 23.546796 -235.32262 0 1048000 -235.32278 -235.32278 -10.855925 -12.34352 -14.024131 -6.200123 -235.32278 0 1048100 -235.32288 -235.32288 -1.7787493 0.31357912 2.1642395 -7.8140664 -235.32288 0 1048200 -235.32307 -235.32307 41.398009 38.943922 43.631136 41.61897 -235.32307 0 1048300 -235.3232 -235.3232 -0.54302604 -0.86537563 -0.9417387 0.17803621 -235.3232 0 1048400 -235.32322 -235.32322 -1.1524557 -1.5687489 -0.3604797 -1.5281386 -235.32322 0 1048500 -235.32322 -235.32322 -0.050306035 -0.11310994 -0.16062728 0.12281911 -235.32322 0 1048600 -235.32322 -235.32322 -0.036499264 0.058620316 -0.083683123 -0.084434986 -235.32322 0 1048700 -235.32322 -235.32322 -0.025633389 -0.036370226 -0.045242597 0.0047126565 -235.32322 0 1048800 -235.32322 -235.32322 -0.0038558308 0.0047480527 -0.023999685 0.0076841396 -235.32322 0 1048825 -235.32322 -235.32322 0.013999759 0.008597135 0.024345901 0.0090562414 -235.32322 0 Loop time of 0.606787 on 1 procs for 985 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318040246 -235.323220425 -235.323220425 Force two-norm initial, final = 0.911428 5.90008e-05 Force max component initial, final = 0.843143 5.22132e-05 Final line search alpha, max atom move = 1 5.22132e-05 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31946 | 0.31946 | 0.31946 | 0.0 | 52.65 Neigh | 0.18355 | 0.18355 | 0.18355 | 0.0 | 30.25 Comm | 0.035671 | 0.035671 | 0.035671 | 0.0 | 5.88 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.18 Other | | 0.06685 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 690 Dangerous builds = 591 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048825 -235.37106 -235.37106 -142.05392 -50.057765 -76.603869 -299.50013 -235.37106 0 1048900 -235.37324 -235.37324 -5.8723144 -15.855064 -26.414985 24.653105 -235.37324 0 1049000 -235.37388 -235.37388 1.0614206 -0.73800358 1.0120145 2.9102509 -235.37388 0 1049100 -235.37397 -235.37397 -0.33923067 -0.74193072 1.4942845 -1.7700458 -235.37397 0 1049200 -235.37398 -235.37398 0.15084152 0.20822138 -0.1421219 0.38642509 -235.37398 0 1049300 -235.37398 -235.37398 -0.02945365 -0.054257474 -0.019926447 -0.014177028 -235.37398 0 1049400 -235.37398 -235.37398 -0.011561309 0.021966784 -0.049483021 -0.0071676901 -235.37398 0 1049500 -235.37398 -235.37398 -0.0026281391 -0.0038731606 0.0029503253 -0.0069615821 -235.37398 0 1049600 -235.37398 -235.37398 -7.2566274e-05 0.00085552633 -0.00063648797 -0.00043673719 -235.37398 0 1049700 -235.37398 -235.37398 -2.2371296e-05 -4.2734372e-05 -9.0044774e-06 -1.5375038e-05 -235.37398 0 1049800 -235.37398 -235.37398 -2.4460727e-05 -5.6215572e-05 2.7578437e-05 -4.4745046e-05 -235.37398 0 1049900 -235.37398 -235.37398 2.0000078e-05 1.943558e-05 2.0476829e-05 2.0087826e-05 -235.37398 0 1049975 -235.37398 -235.37398 -1.179535e-07 -9.0103056e-08 -1.4556701e-07 -1.1819043e-07 -235.37398 0 Loop time of 0.585255 on 1 procs for 1150 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 = -235.371060591 -235.373975735 -235.373975735 Force two-norm initial, final = 0.681162 6.04543e-10 Force max component initial, final = 0.642253 3.12064e-10 Final line search alpha, max atom move = 1 3.12064e-10 Iterations, force evaluations = 1150 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38115 | 0.38115 | 0.38115 | 0.0 | 65.13 Neigh | 0.094076 | 0.094076 | 0.094076 | 0.0 | 16.07 Comm | 0.029715 | 0.029715 | 0.029715 | 0.0 | 5.08 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.04 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.22 Other | | 0.07884 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 358 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049975 -235.41178 -235.41178 -127.19139 -89.764227 -37.838533 -253.9714 -235.41178 0 1050000 -235.41296 -235.41296 44.186699 52.118215 59.717507 20.724373 -235.41296 0 1050100 -235.41386 -235.41386 -15.982596 -13.518315 -11.644056 -22.785416 -235.41386 0 1050200 -235.4142 -235.4142 -7.5172465 -4.487196 -9.5125961 -8.5519474 -235.4142 0 1050300 -235.41423 -235.41423 -0.095061837 -0.1699338 0.29125194 -0.40650365 -235.41423 0 1050400 -235.41423 -235.41423 0.077235113 0.085719774 0.075871073 0.070114493 -235.41423 0 1050500 -235.41423 -235.41423 0.24626269 0.12826342 0.3301681 0.28035656 -235.41423 0 1050600 -235.41423 -235.41423 0.0032406502 0.0021373279 0.0037732582 0.0038113645 -235.41423 0 1050700 -235.41423 -235.41423 -0.0007467016 -0.0012598213 -0.0013700418 0.00038975831 -235.41423 0 1050800 -235.41423 -235.41423 -0.0022394677 -0.0035276257 -0.0011216631 -0.0020691144 -235.41423 0 1050900 -235.41423 -235.41423 -0.00018444892 -0.00037332346 -5.2141343e-05 -0.00012788196 -235.41423 0 1051000 -235.41423 -235.41423 -8.8034385e-05 -6.900865e-06 -0.00014675837 -0.00011044392 -235.41423 0 1051037 -235.41423 -235.41423 -1.4883732e-08 -2.8853669e-08 4.6153744e-09 -2.0412901e-08 -235.41423 0 Loop time of 0.533721 on 1 procs for 1062 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.411778822 -235.414225807 -235.414225807 Force two-norm initial, final = 0.59215 6.95103e-09 Force max component initial, final = 0.54448 2.16902e-09 Final line search alpha, max atom move = 0.5 1.08451e-09 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33424 | 0.33424 | 0.33424 | 0.0 | 62.62 Neigh | 0.10179 | 0.10179 | 0.10179 | 0.0 | 19.07 Comm | 0.028381 | 0.028381 | 0.028381 | 0.0 | 5.32 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.04 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.20 Other | | 0.068 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 394 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051037 -235.44177 -235.44177 -84.771256 -65.451086 5.7428712 -194.60555 -235.44177 0 1051100 -235.4438 -235.4438 -4.1374983 -4.429988 -4.706347 -3.2761599 -235.4438 0 1051200 -235.44386 -235.44386 -0.050177626 -0.21535347 0.11409575 -0.049275157 -235.44386 0 1051300 -235.44387 -235.44387 0.082165288 0.2846118 0.085619581 -0.12373552 -235.44387 0 1051400 -235.44387 -235.44387 0.00058444613 -0.028002964 -0.022935981 0.052692284 -235.44387 0 1051500 -235.44387 -235.44387 3.2186303e-05 1.5073892e-05 5.0599152e-05 3.0885865e-05 -235.44387 0 1051600 -235.44387 -235.44387 7.0667503e-06 3.8844848e-06 1.0625997e-05 6.6897692e-06 -235.44387 0 1051700 -235.44387 -235.44387 1.7225598e-08 1.6602174e-08 -4.6913358e-08 8.1987977e-08 -235.44387 0 1051755 -235.44387 -235.44387 -2.9287164e-09 -3.250442e-09 -2.7100033e-09 -2.825704e-09 -235.44387 0 Loop time of 0.312321 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 = -235.441768913 -235.443866946 -235.443866946 Force two-norm initial, final = 0.449618 1.20445e-11 Force max component initial, final = 0.41711 6.96586e-12 Final line search alpha, max atom move = 1 6.96586e-12 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2154 | 0.2154 | 0.2154 | 0.0 | 68.97 Neigh | 0.037194 | 0.037194 | 0.037194 | 0.0 | 11.91 Comm | 0.01534 | 0.01534 | 0.01534 | 0.0 | 4.91 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.05 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.23 Other | | 0.04352 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 136 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051755 -235.46188 -235.46188 -55.482977 -45.58835 26.455411 -147.31599 -235.46188 0 1051800 -235.46362 -235.46362 -0.54681792 -0.677113 1.4084903 -2.3718311 -235.46362 0 1051900 -235.46366 -235.46366 -0.16840285 -0.37468517 -0.092085789 -0.038437589 -235.46366 0 1052000 -235.46366 -235.46366 -0.034014815 -0.04276249 0.052742749 -0.11202471 -235.46366 0 1052100 -235.46366 -235.46366 -0.097584666 -0.14434372 -0.062349414 -0.086060868 -235.46366 0 1052142 -235.46366 -235.46366 -0.0020445137 -0.0045181521 0.00021454534 -0.0018299342 -235.46366 0 Loop time of 0.16782 on 1 procs for 387 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.46188058 -235.463660537 -235.463660537 Force two-norm initial, final = 0.344483 1.62111e-05 Force max component initial, final = 0.315707 9.68156e-06 Final line search alpha, max atom move = 1 9.68156e-06 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11518 | 0.11518 | 0.11518 | 0.0 | 68.63 Neigh | 0.021274 | 0.021274 | 0.021274 | 0.0 | 12.68 Comm | 0.0081768 | 0.0081768 | 0.0081768 | 0.0 | 4.87 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.04 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.21 Other | | 0.02276 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 86 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052142 -235.47281 -235.47281 -21.882271 -27.418684 38.643172 -76.8713 -235.47281 0 1052200 -235.47349 -235.47349 1.5660724 1.7403252 1.5330904 1.4248016 -235.47349 0 1052300 -235.4735 -235.4735 0.77126399 1.0916821 -0.23982483 1.4619347 -235.4735 0 1052400 -235.47351 -235.47351 -0.0089357619 -0.03250059 -0.0027849062 0.0084782108 -235.47351 0 1052500 -235.47351 -235.47351 0.0026847015 0.011177206 -0.010161415 0.007038314 -235.47351 0 1052600 -235.47351 -235.47351 4.6560558e-05 0.0003599339 3.8617912e-05 -0.00025887014 -235.47351 0 1052700 -235.47351 -235.47351 -7.7854513e-05 -5.2386914e-05 -8.3893093e-05 -9.7283531e-05 -235.47351 0 1052800 -235.47351 -235.47351 -1.5798201e-07 4.2285794e-07 -1.956327e-06 1.059523e-06 -235.47351 0 1052868 -235.47351 -235.47351 -7.1537194e-08 -5.1889892e-08 -6.939907e-08 -9.3322619e-08 -235.47351 0 Loop time of 0.320254 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 = -235.472805095 -235.473505539 -235.473505539 Force two-norm initial, final = 0.199376 2.76327e-10 Force max component initial, final = 0.164725 2.00041e-10 Final line search alpha, max atom move = 1 2.00041e-10 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23028 | 0.23028 | 0.23028 | 0.0 | 71.90 Neigh | 0.028283 | 0.028283 | 0.028283 | 0.0 | 8.83 Comm | 0.015111 | 0.015111 | 0.015111 | 0.0 | 4.72 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.22 Other | | 0.04575 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 116 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 : 1052868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052868 -235.47366 -235.47366 19.891457 -8.0894356 44.029831 23.733975 -235.47366 0 1052900 -235.47369 -235.47369 -2.7280559 -2.830573 -2.6099106 -2.743684 -235.47369 0 1053000 -235.4737 -235.4737 0.11866088 0.051508201 0.13039741 0.17407703 -235.4737 0 1053100 -235.4737 -235.4737 0.0032434555 -0.0063712914 0.014296357 0.0018053012 -235.4737 0 1053141 -235.4737 -235.4737 -0.0079269569 -0.014112941 -0.00033799134 -0.0093299384 -235.4737 0 Loop time of 0.10927 on 1 procs for 273 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473664487 -235.473695619 -235.473695619 Force two-norm initial, final = 0.108747 3.66908e-05 Force max component initial, final = 0.0943469 3.02489e-05 Final line search alpha, max atom move = 1 3.02489e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082996 | 0.082996 | 0.082996 | 0.0 | 75.95 Neigh | 0.0048826 | 0.0048826 | 0.0048826 | 0.0 | 4.47 Comm | 0.0049899 | 0.0049899 | 0.0049899 | 0.0 | 4.57 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.05 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.24 Other | | 0.01609 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1053141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053141 -235.4683 -235.4683 40.143903 0.24945734 33.27614 86.906111 -235.4683 0 1053200 -235.46893 -235.46893 -1.0425918 -0.61735525 -1.4046985 -1.1057216 -235.46893 0 1053300 -235.46895 -235.46895 0.034662751 -0.18195807 0.069169675 0.21677664 -235.46895 0 1053400 -235.46895 -235.46895 -0.071605363 -0.1487591 -0.040158826 -0.025898163 -235.46895 0 1053500 -235.46895 -235.46895 0.011370515 0.011487054 0.011201769 0.011422721 -235.46895 0 1053600 -235.46895 -235.46895 0.025066455 0.027944837 0.027613892 0.019640637 -235.46895 0 1053700 -235.46895 -235.46895 -0.0020542422 -0.0034774236 -0.0025228862 -0.00016241677 -235.46895 0 Loop time of 0.264637 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.468302287 -235.468945883 -235.468945883 Force two-norm initial, final = 0.204465 9.50714e-06 Force max component initial, final = 0.186231 7.45397e-06 Final line search alpha, max atom move = 1 7.45397e-06 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1867 | 0.1867 | 0.1867 | 0.0 | 70.55 Neigh | 0.027781 | 0.027781 | 0.027781 | 0.0 | 10.50 Comm | 0.012278 | 0.012278 | 0.012278 | 0.0 | 4.64 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.22 Other | | 0.0372 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8450 ave 8450 max 8450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8450 Ave neighs/atom = 72.8448 Neighbor list builds = 96 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 : 1053700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053700 -235.46052 -235.46052 3.0916276 -40.487286 6.3539969 43.408172 -235.46052 0 1053800 -235.46076 -235.46076 -6.3474024 -8.8693483 -8.2721744 -1.9006846 -235.46076 0 1053900 -235.4608 -235.4608 0.13455108 0.11284308 0.11168119 0.17912897 -235.4608 0 1054000 -235.4608 -235.4608 0.010135809 0.04141208 -0.0055255626 -0.0054790903 -235.4608 0 1054100 -235.4608 -235.4608 0.010651057 0.014955619 0.0022637167 0.014733836 -235.4608 0 1054200 -235.4608 -235.4608 -0.00015949997 0.0032381479 -0.0020934517 -0.0016231962 -235.4608 0 1054249 -235.4608 -235.4608 5.7755082e-05 0.00011913715 0.0003350538 -0.0002809257 -235.4608 0 Loop time of 0.2925 on 1 procs for 549 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.460524806 -235.460797237 -235.460797237 Force two-norm initial, final = 0.132069 9.94232e-07 Force max component initial, final = 0.0930273 7.17998e-07 Final line search alpha, max atom move = 1 7.17998e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17736 | 0.17736 | 0.17736 | 0.0 | 60.64 Neigh | 0.062974 | 0.062974 | 0.062974 | 0.0 | 21.53 Comm | 0.015804 | 0.015804 | 0.015804 | 0.0 | 5.40 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.19 Other | | 0.03572 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 248 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054249 -235.44627 -235.44627 -44.722177 -97.596883 -14.649269 -21.920378 -235.44627 0 1054300 -235.44633 -235.44633 5.9701131 7.201295 4.6580713 6.0509731 -235.44633 0 1054400 -235.44633 -235.44633 0.0054719356 0.020799334 -0.0046975461 0.00031401833 -235.44633 0 1054500 -235.44633 -235.44633 0.0048550531 0.014382568 -0.0031212429 0.0033038339 -235.44633 0 1054600 -235.44633 -235.44633 0.0041822464 0.0063451919 0.0035111819 0.0026903656 -235.44633 0 1054680 -235.44633 -235.44633 2.0966696e-06 6.5817192e-05 1.9231186e-05 -7.8758369e-05 -235.44633 0 Loop time of 0.184126 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.446267774 -235.446334639 -235.446334639 Force two-norm initial, final = 0.216886 2.2679e-07 Force max component initial, final = 0.209156 1.68746e-07 Final line search alpha, max atom move = 1 1.68746e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13773 | 0.13773 | 0.13773 | 0.0 | 74.80 Neigh | 0.0096028 | 0.0096028 | 0.0096028 | 0.0 | 5.22 Comm | 0.0084941 | 0.0084941 | 0.0084941 | 0.0 | 4.61 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.04 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.25 Other | | 0.02776 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054680 -235.42328 -235.42328 -75.03238 -138.79657 -30.160756 -56.139813 -235.42328 0 1054700 -235.4234 -235.4234 -1.0999742 0.5842241 -1.8423808 -2.0417658 -235.4234 0 1054800 -235.42341 -235.42341 -0.17616534 -0.49882916 -0.15254797 0.12288111 -235.42341 0 1054900 -235.42341 -235.42341 0.0093140462 0.018204552 0.0091443436 0.00059324256 -235.42341 0 1055000 -235.42341 -235.42341 0.00088994403 0.0043733748 -0.00016102696 -0.0015425158 -235.42341 0 1055100 -235.42341 -235.42341 -0.00019563624 -0.00092026709 0.00060410084 -0.00027074248 -235.42341 0 1055200 -235.42341 -235.42341 -0.00019485571 0.00055741051 -0.0012092633 6.7285676e-05 -235.42341 0 1055300 -235.42341 -235.42341 -6.6300363e-05 -0.00020702805 0.00018675669 -0.00017862973 -235.42341 0 1055400 -235.42341 -235.42341 0.00059962502 0.00084325321 0.00040719991 0.00054842195 -235.42341 0 1055500 -235.42341 -235.42341 9.291003e-07 -1.2091264e-05 1.7742171e-06 1.3104348e-05 -235.42341 0 1055600 -235.42341 -235.42341 -9.50337e-09 -9.1056389e-09 -1.0107549e-08 -9.2969222e-09 -235.42341 0 1055635 -235.42341 -235.42341 -8.6678465e-11 2.0456272e-09 1.7738121e-10 -2.4830438e-09 -235.42341 0 Loop time of 0.401944 on 1 procs for 955 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 = -235.423282107 -235.423406058 -235.423406058 Force two-norm initial, final = 0.327406 1.06079e-11 Force max component initial, final = 0.297417 5.31934e-12 Final line search alpha, max atom move = 1 5.31934e-12 Iterations, force evaluations = 955 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30751 | 0.30751 | 0.30751 | 0.0 | 76.50 Neigh | 0.01357 | 0.01357 | 0.01357 | 0.0 | 3.38 Comm | 0.018054 | 0.018054 | 0.018054 | 0.0 | 4.49 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.05 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.26 Other | | 0.0616 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055635 -235.39244 -235.39244 -73.919093 -140.08569 -37.659019 -44.012565 -235.39244 0 1055700 -235.39256 -235.39256 -0.071080804 0.1472974 -0.1114925 -0.24904731 -235.39256 0 1055800 -235.39256 -235.39256 0.0039076805 -0.0096609644 0.10150496 -0.080120955 -235.39256 0 1055900 -235.39256 -235.39256 0.07918423 0.074190666 0.10889202 0.054470001 -235.39256 0 1056000 -235.39256 -235.39256 -0.011442034 -0.009493204 -0.012655324 -0.012177574 -235.39256 0 1056046 -235.39256 -235.39256 -0.00010165964 0.00038550341 0.00015305542 -0.00084353774 -235.39256 0 Loop time of 0.177458 on 1 procs for 411 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.392438345 -235.392563606 -235.392563606 Force two-norm initial, final = 0.325049 2.32751e-06 Force max component initial, final = 0.30013 1.80669e-06 Final line search alpha, max atom move = 1 1.80669e-06 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13172 | 0.13172 | 0.13172 | 0.0 | 74.22 Neigh | 0.010949 | 0.010949 | 0.010949 | 0.0 | 6.17 Comm | 0.0081692 | 0.0081692 | 0.0081692 | 0.0 | 4.60 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.04 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.26 Other | | 0.0261 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1056046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056046 -235.35835 -235.35835 -35.904155 -85.226399 -37.646637 15.16057 -235.35835 0 1056100 -235.35861 -235.35861 -2.2729831 -7.9646226 -4.3912804 5.5369537 -235.35861 0 1056200 -235.35865 -235.35865 0.028270639 0.032501578 0.038651758 0.013658581 -235.35865 0 1056300 -235.35865 -235.35865 0.024671461 0.020591783 0.027722318 0.02570028 -235.35865 0 1056400 -235.35865 -235.35865 -0.010161463 -0.0078653035 -0.090232687 0.067613603 -235.35865 0 1056500 -235.35865 -235.35865 9.6309036e-06 4.4078067e-05 -1.5375571e-06 -1.36478e-05 -235.35865 0 1056600 -235.35865 -235.35865 4.15681e-08 -8.1231347e-09 2.1071801e-08 1.1175563e-07 -235.35865 0 1056665 -235.35865 -235.35865 -7.2858836e-10 -3.6809118e-10 -4.2614434e-09 2.4437695e-09 -235.35865 0 Loop time of 0.297378 on 1 procs for 619 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 = -235.358345291 -235.358648206 -235.358648206 Force two-norm initial, final = 0.205842 1.27865e-11 Force max component initial, final = 0.182564 9.12835e-12 Final line search alpha, max atom move = 1 9.12835e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19651 | 0.19651 | 0.19651 | 0.0 | 66.08 Neigh | 0.045184 | 0.045184 | 0.045184 | 0.0 | 15.19 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 5.04 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.04 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.22 Other | | 0.03991 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 164 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056665 -235.3311 -235.3311 41.404174 33.889253 -20.996255 111.31952 -235.3311 0 1056700 -235.33272 -235.33272 10.529822 12.323403 11.811089 7.4549729 -235.33272 0 1056800 -235.3328 -235.3328 -0.044342353 0.044824989 -0.023792622 -0.15405943 -235.3328 0 1056900 -235.3328 -235.3328 0.21709591 0.11013785 0.27988302 0.26126687 -235.3328 0 1057000 -235.3328 -235.3328 0.13737356 0.10092945 0.16225591 0.14893532 -235.3328 0 1057100 -235.3328 -235.3328 -0.00028764945 0.0067881086 0.020956066 -0.028607123 -235.3328 0 1057167 -235.3328 -235.3328 -2.8782968e-06 -1.6785307e-05 -4.0110399e-05 4.8260815e-05 -235.3328 0 Loop time of 0.229796 on 1 procs for 502 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 = -235.33109549 -235.332796966 -235.332796966 Force two-norm initial, final = 0.264761 7.19419e-07 Force max component initial, final = 0.238442 1.58771e-07 Final line search alpha, max atom move = 1 1.58771e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16261 | 0.16261 | 0.16261 | 0.0 | 70.76 Neigh | 0.023514 | 0.023514 | 0.023514 | 0.0 | 10.23 Comm | 0.010829 | 0.010829 | 0.010829 | 0.0 | 4.71 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.24 Other | | 0.03222 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1057167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057167 -235.32355 -235.32355 83.949287 115.61562 -5.5885001 141.82074 -235.32355 0 1057200 -235.32511 -235.32511 -19.228459 -26.500688 -23.77588 -7.4088096 -235.32511 0 1057300 -235.32555 -235.32555 -2.5729337 -1.299433 -1.727836 -4.6915322 -235.32555 0 1057400 -235.32563 -235.32563 0.30314124 0.3003297 0.62353906 -0.014445038 -235.32563 0 1057500 -235.32564 -235.32564 -0.028318176 -0.0080498046 -0.35515863 0.27825391 -235.32564 0 1057600 -235.32564 -235.32564 -0.0027151601 0.00017828303 -0.0096945804 0.0013708171 -235.32564 0 1057700 -235.32564 -235.32564 0.0054904837 0.0057519925 0.0086073689 0.0021120896 -235.32564 0 1057800 -235.32564 -235.32564 -0.0020170541 -0.0029665528 -0.0027345087 -0.00035010084 -235.32564 0 1057869 -235.32564 -235.32564 0.00027324308 0.00041798739 0.00016154551 0.00024019634 -235.32564 0 Loop time of 0.345925 on 1 procs for 702 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 = -235.32354673 -235.325636437 -235.325636437 Force two-norm initial, final = 0.3999 1.66609e-06 Force max component initial, final = 0.303833 8.95133e-07 Final line search alpha, max atom move = 1 8.95133e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21875 | 0.21875 | 0.21875 | 0.0 | 63.24 Neigh | 0.064843 | 0.064843 | 0.064843 | 0.0 | 18.74 Comm | 0.017797 | 0.017797 | 0.017797 | 0.0 | 5.14 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.04 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.21 Other | | 0.04366 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 253 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057869 -235.32818 -235.32818 -39.368597 -56.534387 6.0885548 -67.659959 -235.32818 0 1057900 -235.3286 -235.3286 7.3943105 4.4396611 5.4713858 12.271885 -235.3286 0 1058000 -235.32866 -235.32866 -5.6020078 -7.9148181 -6.7392588 -2.1519464 -235.32866 0 1058100 -235.32876 -235.32876 4.1644971 5.3950802 4.447756 2.6506552 -235.32876 0 1058200 -235.32878 -235.32878 -0.36918487 -0.98293996 -0.89426434 0.76964968 -235.32878 0 1058300 -235.32878 -235.32878 0.026719158 0.0084423598 0.024442826 0.047272286 -235.32878 0 1058400 -235.32878 -235.32878 0.023638963 0.060221809 0.012558824 -0.0018637427 -235.32878 0 1058440 -235.32878 -235.32878 0.021500999 0.043366128 0.014349882 0.0067869866 -235.32878 0 Loop time of 0.346154 on 1 procs for 571 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328175462 -235.328782736 -235.328782736 Force two-norm initial, final = 0.193089 0.000109186 Force max component initial, final = 0.144995 9.29554e-05 Final line search alpha, max atom move = 1 9.29554e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18529 | 0.18529 | 0.18529 | 0.0 | 53.53 Neigh | 0.10201 | 0.10201 | 0.10201 | 0.0 | 29.47 Comm | 0.019917 | 0.019917 | 0.019917 | 0.0 | 5.75 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.18 Other | | 0.0382 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 390 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058440 -235.34666 -235.34666 -77.445625 -94.269757 13.516014 -151.58313 -235.34666 0 1058500 -235.34916 -235.34916 -13.506394 -19.054939 -15.565559 -5.8986839 -235.34916 0 1058600 -235.34931 -235.34931 1.4819475 1.6687515 1.582835 1.194256 -235.34931 0 1058700 -235.34946 -235.34946 -0.62108597 -0.87899849 -0.74119085 -0.24306858 -235.34946 0 1058800 -235.34947 -235.34947 2.8221987 0.9453551 3.8614277 3.6598132 -235.34947 0 1058900 -235.34947 -235.34947 -0.033848488 -0.19440144 0.083822085 0.0090338889 -235.34947 0 1059000 -235.34947 -235.34947 -0.089960695 -0.079494307 -0.074532128 -0.11585565 -235.34947 0 1059100 -235.34947 -235.34947 -0.0036092891 -0.01580886 0.0015319246 0.0034490676 -235.34947 0 1059200 -235.34947 -235.34947 -0.0020632218 -0.0091210858 0.0009977138 0.0019337066 -235.34947 0 1059300 -235.34947 -235.34947 -0.00029048409 -0.0003141782 -0.00029897548 -0.00025829859 -235.34947 0 1059400 -235.34947 -235.34947 -4.1140799e-06 -2.0245611e-06 -8.5060818e-06 -1.8115968e-06 -235.34947 0 1059498 -235.34947 -235.34947 -6.6995491e-08 -8.7149861e-08 -5.4362775e-08 -5.9473837e-08 -235.34947 0 Loop time of 0.550727 on 1 procs for 1058 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.346659607 -235.349474488 -235.349474488 Force two-norm initial, final = 0.394377 1.04981e-09 Force max component initial, final = 0.324785 3.33297e-10 Final line search alpha, max atom move = 0.5 1.66648e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35048 | 0.35048 | 0.35048 | 0.0 | 63.64 Neigh | 0.097862 | 0.097862 | 0.097862 | 0.0 | 17.77 Comm | 0.028326 | 0.028326 | 0.028326 | 0.0 | 5.14 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.04 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.21 Other | | 0.07271 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 361 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059498 -235.38186 -235.38186 10.197103 43.649559 36.118322 -49.176573 -235.38186 0 1059500 -235.38191 -235.38191 -17.830895 -27.752293 -21.333381 -4.4070108 -235.38191 0 1059600 -235.38243 -235.38243 -1.3960805 -8.7968117 -4.3878151 8.9963852 -235.38243 0 1059700 -235.38244 -235.38244 -1.310811 -2.4901089 -1.3024949 -0.13982921 -235.38244 0 1059800 -235.38244 -235.38244 -0.0045004037 -0.0070929025 -0.0038014623 -0.0026068463 -235.38244 0 1059813 -235.38244 -235.38244 -0.0090192579 -0.01680004 -0.010791151 0.00053341677 -235.38244 0 Loop time of 0.19044 on 1 procs for 315 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 = -235.38186003 -235.382440889 -235.382440889 Force two-norm initial, final = 0.169391 4.90504e-05 Force max component initial, final = 0.105336 3.59832e-05 Final line search alpha, max atom move = 1 3.59832e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10655 | 0.10655 | 0.10655 | 0.0 | 55.95 Neigh | 0.050539 | 0.050539 | 0.050539 | 0.0 | 26.54 Comm | 0.010812 | 0.010812 | 0.010812 | 0.0 | 5.68 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.04 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.17 Other | | 0.02213 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 189 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059813 -235.41484 -235.41484 66.320055 128.76164 38.736064 31.462465 -235.41484 0 1059900 -235.41497 -235.41497 -0.12327299 -0.018410617 -0.049042308 -0.30236604 -235.41497 0 1060000 -235.41497 -235.41497 -0.027857285 -0.037555756 -0.029544229 -0.016471871 -235.41497 0 1060100 -235.41497 -235.41497 -0.035275722 -0.071057261 -0.015657642 -0.019112262 -235.41497 0 1060200 -235.41497 -235.41497 -0.00058481315 0.0026720474 -0.0018045112 -0.0026219757 -235.41497 0 1060300 -235.41497 -235.41497 -0.0030170912 -0.0030419217 -0.0026535611 -0.0033557909 -235.41497 0 1060400 -235.41497 -235.41497 -0.00011821199 -0.00025700814 -0.00020479198 0.00010716414 -235.41497 0 1060411 -235.41497 -235.41497 0.00021692438 0.00047920677 0.00037035393 -0.00019878756 -235.41497 0 Loop time of 0.26567 on 1 procs for 598 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 = -235.41483975 -235.414968501 -235.414968501 Force two-norm initial, final = 0.29638 2.22731e-06 Force max component initial, final = 0.275812 1.0261e-06 Final line search alpha, max atom move = 1 1.0261e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20196 | 0.20196 | 0.20196 | 0.0 | 76.02 Neigh | 0.0097411 | 0.0097411 | 0.0097411 | 0.0 | 3.67 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 4.56 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.24 Other | | 0.0411 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 1060411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060411 -235.44034 -235.44034 78.189869 144.40989 32.994284 57.165433 -235.44034 0 1060500 -235.44047 -235.44047 -1.3659724 -1.3242261 0.81304321 -3.5867345 -235.44047 0 1060600 -235.44047 -235.44047 -0.0068256051 -0.0028484431 -0.024728978 0.0071006055 -235.44047 0 1060700 -235.44047 -235.44047 -4.1032807e-05 0.00028442743 -2.8634072e-05 -0.00037889178 -235.44047 0 1060800 -235.44047 -235.44047 -1.1301395e-05 -1.0825885e-05 -1.013166e-05 -1.2946639e-05 -235.44047 0 1060900 -235.44047 -235.44047 -1.5665409e-06 2.7190522e-06 -1.0690449e-06 -6.34963e-06 -235.44047 0 1061000 -235.44047 -235.44047 2.2458275e-07 1.6014004e-07 1.2400057e-07 3.8960765e-07 -235.44047 0 1061015 -235.44047 -235.44047 9.6795262e-08 7.5601052e-08 9.4990401e-08 1.1979433e-07 -235.44047 0 Loop time of 0.255644 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.440338756 -235.440470549 -235.440470549 Force two-norm initial, final = 0.340299 3.74418e-10 Force max component initial, final = 0.309378 2.56714e-10 Final line search alpha, max atom move = 1 2.56714e-10 Iterations, force evaluations = 604 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18883 | 0.18883 | 0.18883 | 0.0 | 73.86 Neigh | 0.015849 | 0.015849 | 0.015849 | 0.0 | 6.20 Comm | 0.011994 | 0.011994 | 0.011994 | 0.0 | 4.69 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.04 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.24 Other | | 0.03827 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061015 -235.45724 -235.45724 55.54563 111.79047 19.356547 35.489871 -235.45724 0 1061100 -235.45732 -235.45732 -0.45249214 0.038909273 -0.6704468 -0.7259389 -235.45732 0 1061200 -235.45732 -235.45732 -0.05632988 0.072325427 -0.071827685 -0.16948738 -235.45732 0 1061300 -235.45732 -235.45732 0.11188103 0.13069366 0.091922072 0.11302737 -235.45732 0 1061400 -235.45732 -235.45732 0.0002610161 -0.0014249174 0.0050118955 -0.0028039298 -235.45732 0 1061500 -235.45732 -235.45732 -7.4566688e-06 -2.6501637e-06 -3.8309539e-06 -1.5888889e-05 -235.45732 0 1061600 -235.45732 -235.45732 9.2894386e-06 1.597003e-05 1.4306267e-05 -2.4079811e-06 -235.45732 0 1061613 -235.45732 -235.45732 -9.0143932e-07 -2.6147275e-06 -2.2004223e-06 2.1108318e-06 -235.45732 0 Loop time of 0.233425 on 1 procs for 598 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457239725 -235.457317123 -235.457317123 Force two-norm initial, final = 0.254833 8.90266e-09 Force max component initial, final = 0.239537 5.6006e-09 Final line search alpha, max atom move = 1 5.6006e-09 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17665 | 0.17665 | 0.17665 | 0.0 | 75.68 Neigh | 0.0097632 | 0.0097632 | 0.0097632 | 0.0 | 4.18 Comm | 0.010748 | 0.010748 | 0.010748 | 0.0 | 4.60 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.05 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.25 Other | | 0.03558 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061613 -235.46687 -235.46687 15.117743 58.911585 1.6168444 -15.1752 -235.46687 0 1061700 -235.467 -235.467 -0.080705303 -0.14505473 0.29858525 -0.39564643 -235.467 0 1061800 -235.467 -235.467 -0.14092567 -0.18325124 -0.07045414 -0.16907163 -235.467 0 1061900 -235.467 -235.467 -0.024886994 -0.023140879 -0.040844185 -0.010675917 -235.467 0 1062000 -235.467 -235.467 -0.054926082 -0.080875184 -0.055991452 -0.02791161 -235.467 0 1062082 -235.467 -235.467 -0.00065895683 0.001448762 -0.0029790208 -0.00044661174 -235.467 0 Loop time of 0.199978 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466869385 -235.467004971 -235.467004971 Force two-norm initial, final = 0.132109 7.51888e-06 Force max component initial, final = 0.126248 6.38504e-06 Final line search alpha, max atom move = 1 6.38504e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15528 | 0.15528 | 0.15528 | 0.0 | 77.65 Neigh | 0.0041585 | 0.0041585 | 0.0041585 | 0.0 | 2.08 Comm | 0.0088873 | 0.0088873 | 0.0088873 | 0.0 | 4.44 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.24 Other | | 0.03111 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1062082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062082 -235.47205 -235.47205 -29.400871 6.0702407 -23.367372 -70.905483 -235.47205 0 1062100 -235.47233 -235.47233 -15.117993 -12.747264 -13.142482 -19.464232 -235.47233 0 1062200 -235.47258 -235.47258 0.96833218 1.5519097 1.389939 -0.036852106 -235.47258 0 1062300 -235.47259 -235.47259 0.024849051 -0.010852393 -0.032743835 0.11814338 -235.47259 0 1062400 -235.47259 -235.47259 0.025129371 0.056634033 0.010383154 0.0083709252 -235.47259 0 1062500 -235.47259 -235.47259 0.0051469913 -0.0054851492 0.013237983 0.0076881401 -235.47259 0 1062600 -235.47259 -235.47259 -0.0020508945 -0.002641032 -0.0028941369 -0.00061751453 -235.47259 0 1062700 -235.47259 -235.47259 -0.00098290756 -0.00081405731 -0.00093243021 -0.0012022351 -235.47259 0 1062760 -235.47259 -235.47259 3.6925086e-07 -5.7832212e-05 -4.5252096e-05 0.00010419206 -235.47259 0 Loop time of 0.307772 on 1 procs for 678 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.47205193 -235.472588064 -235.472588064 Force two-norm initial, final = 0.165179 3.55633e-07 Force max component initial, final = 0.151958 2.23348e-07 Final line search alpha, max atom move = 1 2.23348e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21676 | 0.21676 | 0.21676 | 0.0 | 70.43 Neigh | 0.031821 | 0.031821 | 0.031821 | 0.0 | 10.34 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 4.84 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.23 Other | | 0.04348 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 120 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 : 1062760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062760 -235.47423 -235.47423 -33.124493 -2.1777296 -41.855793 -55.339957 -235.47423 0 1062800 -235.47442 -235.47442 0.29033901 0.52625214 0.55455484 -0.20978997 -235.47442 0 1062900 -235.47443 -235.47443 0.1305093 0.13909652 0.11402708 0.1384043 -235.47443 0 1063000 -235.47443 -235.47443 0.29324161 0.32831225 0.23256852 0.31884407 -235.47443 0 1063100 -235.47443 -235.47443 0.0021174322 0.042300186 0.0029836732 -0.038931563 -235.47443 0 1063200 -235.47443 -235.47443 -0.0063276876 -0.0062067922 -0.0057946295 -0.0069816413 -235.47443 0 1063300 -235.47443 -235.47443 -0.00018237709 -0.00083849144 0.00045501735 -0.00016365718 -235.47443 0 1063375 -235.47443 -235.47443 4.0434152e-05 2.647632e-05 -3.5643499e-05 0.00013046964 -235.47443 0 Loop time of 0.261931 on 1 procs for 615 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 = -235.474234328 -235.474429798 -235.474429798 Force two-norm initial, final = 0.15058 3.16636e-07 Force max component initial, final = 0.118591 2.79615e-07 Final line search alpha, max atom move = 1 2.79615e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19716 | 0.19716 | 0.19716 | 0.0 | 75.27 Neigh | 0.013136 | 0.013136 | 0.013136 | 0.0 | 5.02 Comm | 0.011896 | 0.011896 | 0.011896 | 0.0 | 4.54 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.05 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.26 Other | | 0.03894 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 57 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 : 1063375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063375 -235.46724 -235.46724 14.399929 27.523596 -43.461887 59.138078 -235.46724 0 1063400 -235.46762 -235.46762 4.8983907 5.5214682 2.678932 6.4947719 -235.46762 0 1063500 -235.46764 -235.46764 -0.43541033 -0.44969386 -0.75515718 -0.10137995 -235.46764 0 1063600 -235.46764 -235.46764 0.19713403 0.27007573 0.23375181 0.087574535 -235.46764 0 1063700 -235.46764 -235.46764 0.049730109 0.066151385 0.054820788 0.028218156 -235.46764 0 1063800 -235.46764 -235.46764 0.0052996254 0.003028447 0.0047420071 0.0081284222 -235.46764 0 1063871 -235.46764 -235.46764 0.0034041429 0.0036952022 0.0030214382 0.0034957883 -235.46764 0 Loop time of 0.196812 on 1 procs for 496 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467237967 -235.467640427 -235.467640427 Force two-norm initial, final = 0.172512 1.27134e-05 Force max component initial, final = 0.126721 7.91717e-06 Final line search alpha, max atom move = 1 7.91717e-06 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14584 | 0.14584 | 0.14584 | 0.0 | 74.10 Neigh | 0.012676 | 0.012676 | 0.012676 | 0.0 | 6.44 Comm | 0.0092261 | 0.0092261 | 0.0092261 | 0.0 | 4.69 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.24 Other | | 0.02852 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063871 -235.4488 -235.4488 58.24968 45.797749 -33.170267 162.12156 -235.4488 0 1063900 -235.45062 -235.45062 0.61298426 0.14532316 2.4900943 -0.7964647 -235.45062 0 1064000 -235.45069 -235.45069 -2.1954096 -5.3359336 0.88983644 -2.1401317 -235.45069 0 1064100 -235.45069 -235.45069 -0.13042754 -0.26259941 0.10419568 -0.23287888 -235.45069 0 1064200 -235.45069 -235.45069 -0.087075449 -0.22146087 -0.23713534 0.19736986 -235.45069 0 1064300 -235.45069 -235.45069 -0.071859613 -0.097267619 -0.082825674 -0.035485547 -235.45069 0 1064400 -235.45069 -235.45069 0.0060165071 0.011255362 -0.0061591135 0.012953273 -235.45069 0 1064500 -235.45069 -235.45069 0.00030132614 0.0073631556 -0.0040298489 -0.0024293282 -235.45069 0 1064583 -235.45069 -235.45069 4.3709759e-06 -4.4731387e-06 5.0168939e-06 1.2569173e-05 -235.45069 0 Loop time of 0.308705 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.448796384 -235.450688334 -235.450688334 Force two-norm initial, final = 0.379033 1.55012e-06 Force max component initial, final = 0.347399 2.82084e-07 Final line search alpha, max atom move = 0.5 1.41042e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22098 | 0.22098 | 0.22098 | 0.0 | 71.58 Neigh | 0.027286 | 0.027286 | 0.027286 | 0.0 | 8.84 Comm | 0.014718 | 0.014718 | 0.014718 | 0.0 | 4.77 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.23 Other | | 0.04489 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064583 -235.42151 -235.42151 88.877393 60.717064 -16.121607 222.03672 -235.42151 0 1064600 -235.4237 -235.4237 46.017707 56.056778 54.251881 27.744461 -235.4237 0 1064700 -235.42389 -235.42389 10.828986 9.7545967 8.9115797 13.820782 -235.42389 0 1064800 -235.42402 -235.42402 -0.93839356 0.035767596 -5.1171196 2.2661713 -235.42402 0 1064900 -235.42403 -235.42403 -0.027307366 -0.028946011 -0.02145367 -0.031522418 -235.42403 0 1065000 -235.42403 -235.42403 -0.065123277 -0.09295356 -0.070711287 -0.031704985 -235.42403 0 1065100 -235.42403 -235.42403 -0.055001249 -0.042980662 -0.07075625 -0.051266835 -235.42403 0 1065200 -235.42403 -235.42403 -0.0066318162 -0.013665603 0.0047204793 -0.010950325 -235.42403 0 1065300 -235.42403 -235.42403 0.0014232633 0.0016632918 0.00098924532 0.0016172528 -235.42403 0 1065400 -235.42403 -235.42403 7.1101291e-06 1.0874645e-05 1.188467e-05 -1.4289273e-06 -235.42403 0 1065500 -235.42403 -235.42403 -6.2101927e-08 -3.7743026e-07 -1.6672724e-07 3.5785173e-07 -235.42403 0 1065509 -235.42403 -235.42403 -1.1022553e-07 -1.0665906e-07 1.759587e-07 -3.9997623e-07 -235.42403 0 Loop time of 0.463397 on 1 procs for 926 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.42151016 -235.424030984 -235.424030984 Force two-norm initial, final = 0.507202 9.78813e-10 Force max component initial, final = 0.475823 8.56766e-10 Final line search alpha, max atom move = 1 8.56766e-10 Iterations, force evaluations = 926 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2997 | 0.2997 | 0.2997 | 0.0 | 64.67 Neigh | 0.077028 | 0.077028 | 0.077028 | 0.0 | 16.62 Comm | 0.02408 | 0.02408 | 0.02408 | 0.0 | 5.20 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.04 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.20 Other | | 0.06145 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 295 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065509 -235.38426 -235.38426 121.40231 78.238411 16.917962 269.05054 -235.38426 0 1065600 -235.38666 -235.38666 -10.430494 -13.192153 -16.697555 -1.4017746 -235.38666 0 1065700 -235.38676 -235.38676 -2.9986998 0.75224707 4.8289775 -14.577324 -235.38676 0 1065800 -235.38691 -235.38691 0.42129027 0.6822714 0.36966519 0.21193423 -235.38691 0 1065900 -235.38693 -235.38693 1.6149882 1.8820081 1.7242752 1.2386811 -235.38693 0 1066000 -235.38693 -235.38693 -0.034129574 -0.10313385 0.027659714 -0.026914586 -235.38693 0 1066100 -235.38693 -235.38693 -0.0025864214 -0.012771758 -0.0034710308 0.0084835251 -235.38693 0 1066200 -235.38693 -235.38693 -0.0016230577 -0.00042487768 -0.0010875162 -0.0033567792 -235.38693 0 1066202 -235.38693 -235.38693 -0.011335019 -0.017252154 -0.0073434845 -0.0094094173 -235.38693 0 Loop time of 0.402875 on 1 procs for 693 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.384256049 -235.386933957 -235.386933957 Force two-norm initial, final = 0.613493 4.52257e-05 Force max component initial, final = 0.576644 3.6983e-05 Final line search alpha, max atom move = 1 3.6983e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22381 | 0.22381 | 0.22381 | 0.0 | 55.55 Neigh | 0.10817 | 0.10817 | 0.10817 | 0.0 | 26.85 Comm | 0.022935 | 0.022935 | 0.022935 | 0.0 | 5.69 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.19 Other | | 0.04708 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 413 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066202 -235.33612 -235.33612 148.97795 66.980987 62.019088 317.93379 -235.33612 0 1066300 -235.33881 -235.33881 7.8148233 6.1806343 4.7038837 12.559952 -235.33881 0 1066400 -235.33891 -235.33891 -4.7660006 -5.957806 -7.3424381 -0.99775788 -235.33891 0 1066500 -235.3391 -235.3391 -0.42839337 -0.083813461 -1.2455818 0.044215166 -235.3391 0 1066600 -235.33913 -235.33913 0.001980171 -0.11412156 -0.082103883 0.20216595 -235.33913 0 1066700 -235.33913 -235.33913 0.008395076 -0.24196996 -0.14896622 0.41612142 -235.33913 0 1066800 -235.33913 -235.33913 -0.020015659 0.082251663 -0.043768007 -0.098530632 -235.33913 0 1066900 -235.33913 -235.33913 -0.0088372852 -0.013311504 0.035483237 -0.048683588 -235.33913 0 1067000 -235.33913 -235.33913 7.3807892e-05 0.001230354 -0.0028566222 0.0018476919 -235.33913 0 1067100 -235.33913 -235.33913 0.00013801119 0.0001617256 -0.00012485855 0.00037716652 -235.33913 0 1067200 -235.33913 -235.33913 0.00011227113 -6.1344702e-06 0.00038376188 -4.0814028e-05 -235.33913 0 1067290 -235.33913 -235.33913 4.3254096e-08 1.4140544e-06 -9.46889e-07 -3.3740311e-07 -235.33913 0 Loop time of 0.57562 on 1 procs for 1088 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.336115854 -235.339131222 -235.339131222 Force two-norm initial, final = 0.720349 1.23962e-08 Force max component initial, final = 0.681552 3.0327e-09 Final line search alpha, max atom move = 0.5 1.51635e-09 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34795 | 0.34795 | 0.34795 | 0.0 | 60.45 Neigh | 0.12352 | 0.12352 | 0.12352 | 0.0 | 21.46 Comm | 0.031081 | 0.031081 | 0.031081 | 0.0 | 5.40 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.19 Other | | 0.07177 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 482 Dangerous builds = 420 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067290 -235.27919 -235.27919 180.99432 57.176962 102.3042 383.5018 -235.27919 0 1067300 -235.28276 -235.28276 -1.2436906 2.1773629 -2.6052462 -3.3031885 -235.28276 0 1067400 -235.2835 -235.2835 0.63815665 -4.4303141 0.88964915 5.4551349 -235.2835 0 1067500 -235.28354 -235.28354 -0.35285837 -1.017254 -0.12729861 0.085977526 -235.28354 0 1067600 -235.28355 -235.28355 0.043782479 -0.1051327 0.20480404 0.031676099 -235.28355 0 1067700 -235.28355 -235.28355 0.024905532 0.010882911 0.150639 -0.086805309 -235.28355 0 1067800 -235.28355 -235.28355 0.032221215 0.064121616 -0.021531046 0.054073074 -235.28355 0 1067900 -235.28355 -235.28355 0.014505587 0.021352892 0.043072452 -0.020908584 -235.28355 0 1068000 -235.28355 -235.28355 -0.0091571174 -0.010830565 -0.0072066503 -0.0094341367 -235.28355 0 1068100 -235.28355 -235.28355 0.0016609333 0.0018204831 -0.0013305414 0.0044928582 -235.28355 0 1068200 -235.28355 -235.28355 0.019178463 0.014583862 0.024066109 0.018885416 -235.28355 0 1068207 -235.28355 -235.28355 -0.0033411929 -0.00062814752 -0.0053307713 -0.0040646598 -235.28355 0 Loop time of 0.418023 on 1 procs for 917 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 = -235.279185057 -235.28354673 -235.28354673 Force two-norm initial, final = 0.872801 1.61091e-05 Force max component initial, final = 0.822321 1.14334e-05 Final line search alpha, max atom move = 1 1.14334e-05 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2945 | 0.2945 | 0.2945 | 0.0 | 70.45 Neigh | 0.043241 | 0.043241 | 0.043241 | 0.0 | 10.34 Comm | 0.020139 | 0.020139 | 0.020139 | 0.0 | 4.82 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.04 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.22 Other | | 0.05902 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 166 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068207 -235.22358 -235.22358 258.78658 104.33631 168.671 503.35244 -235.22358 0 1068300 -235.23179 -235.23179 0.25269325 -1.0556226 -1.2416116 3.0553139 -235.23179 0 1068400 -235.23187 -235.23187 0.89030213 1.1884978 0.99471449 0.48769412 -235.23187 0 1068500 -235.23188 -235.23188 0.0095232818 -0.023892599 -0.0050776274 0.057540072 -235.23188 0 1068600 -235.23188 -235.23188 -0.35570874 -0.42334816 -0.39697097 -0.24680709 -235.23188 0 1068700 -235.23188 -235.23188 -0.0084249872 -0.0076198646 -0.0097804037 -0.0078746933 -235.23188 0 1068800 -235.23188 -235.23188 -0.0026967518 -0.0015958705 -0.0028347646 -0.0036596202 -235.23188 0 1068876 -235.23188 -235.23188 -4.8471752e-05 -7.5711499e-05 0.00010631941 -0.00017602317 -235.23188 0 Loop time of 0.340094 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 = -235.223584797 -235.231878715 -235.231878715 Force two-norm initial, final = 1.17667 1.30113e-06 Force max component initial, final = 1.07966 4.02345e-07 Final line search alpha, max atom move = 1 4.02345e-07 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22008 | 0.22008 | 0.22008 | 0.0 | 64.71 Neigh | 0.057131 | 0.057131 | 0.057131 | 0.0 | 16.80 Comm | 0.017594 | 0.017594 | 0.017594 | 0.0 | 5.17 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.21 Other | | 0.04446 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 232 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068876 -235.18962 -235.18962 339.60035 185.9924 229.37621 603.43243 -235.18962 0 1068900 -235.20041 -235.20041 -23.679956 -33.898613 -25.852962 -11.288293 -235.20041 0 1069000 -235.20165 -235.20165 17.690159 20.29735 20.888658 11.884468 -235.20165 0 1069100 -235.20186 -235.20186 -0.23968116 0.090842752 -0.30052111 -0.50936514 -235.20186 0 1069200 -235.20187 -235.20187 0.033425803 -0.16097056 0.069523952 0.19172401 -235.20187 0 1069300 -235.20187 -235.20187 0.0069479069 0.0038603835 0.0092598054 0.0077235318 -235.20187 0 1069400 -235.20187 -235.20187 -0.0038396535 0.0033706371 0.0028024118 -0.017692009 -235.20187 0 1069500 -235.20187 -235.20187 -0.0030381844 -0.0062846748 -0.016528634 0.013698756 -235.20187 0 1069575 -235.20187 -235.20187 0.0064113355 0.0042806527 0.0079217557 0.0070315982 -235.20187 0 Loop time of 0.373922 on 1 procs for 699 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 = -235.189617646 -235.201870894 -235.201870894 Force two-norm initial, final = 1.45971 2.46692e-05 Force max component initial, final = 1.295 1.70119e-05 Final line search alpha, max atom move = 1 1.70119e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22762 | 0.22762 | 0.22762 | 0.0 | 60.87 Neigh | 0.078213 | 0.078213 | 0.078213 | 0.0 | 20.92 Comm | 0.020048 | 0.020048 | 0.020048 | 0.0 | 5.36 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.20 Other | | 0.04718 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 310 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069575 -235.18509 -235.18509 334.86334 219.43046 238.56876 546.59079 -235.18509 0 1069600 -235.19219 -235.19219 -16.767972 -24.812385 -30.77938 5.2878487 -235.19219 0 1069700 -235.19282 -235.19282 10.881805 10.222971 10.273984 12.148459 -235.19282 0 1069800 -235.19299 -235.19299 0.065312264 -0.2089944 -1.260711 1.6656422 -235.19299 0 1069900 -235.19304 -235.19304 -0.48270091 -0.23560432 -0.79556862 -0.4169298 -235.19304 0 1070000 -235.19304 -235.19304 -0.19602974 -0.048468275 -0.27651281 -0.26310814 -235.19304 0 1070100 -235.19304 -235.19304 -0.13082985 0.1401708 -0.3215765 -0.21108385 -235.19304 0 1070200 -235.19304 -235.19304 -0.081995601 -0.13312668 0.052228001 -0.16508812 -235.19304 0 1070300 -235.19304 -235.19304 -0.0035839166 0.00054066965 0.0042555389 -0.015547958 -235.19304 0 1070400 -235.19304 -235.19304 -0.00049070992 -0.00081901588 -0.00080201837 0.00014890448 -235.19304 0 1070500 -235.19304 -235.19304 7.6138323e-05 8.754894e-05 7.7926185e-05 6.2939843e-05 -235.19304 0 1070535 -235.19304 -235.19304 5.4960525e-05 4.9954161e-05 5.2917185e-05 6.2010228e-05 -235.19304 0 Loop time of 0.4586 on 1 procs for 960 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.185087027 -235.193040632 -235.193040632 Force two-norm initial, final = 1.37706 2.05575e-07 Force max component initial, final = 1.17377 1.33137e-07 Final line search alpha, max atom move = 1 1.33137e-07 Iterations, force evaluations = 960 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29615 | 0.29615 | 0.29615 | 0.0 | 64.58 Neigh | 0.078121 | 0.078121 | 0.078121 | 0.0 | 17.03 Comm | 0.023813 | 0.023813 | 0.023813 | 0.0 | 5.19 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.04 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.22 Other | | 0.05934 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 324 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070535 -235.19334 -235.19334 -72.936248 -61.114117 -48.745694 -108.94893 -235.19334 0 1070600 -235.19352 -235.19352 11.688026 7.6154471 7.5369003 19.911729 -235.19352 0 1070700 -235.1936 -235.1936 -6.3927285 -7.9556206 -8.0951047 -3.12746 -235.1936 0 1070800 -235.19365 -235.19365 0.52834843 0.33917652 0.33735247 0.9085163 -235.19365 0 1070900 -235.19366 -235.19366 0.41641041 0.52585407 0.60157121 0.12180595 -235.19366 0 1071000 -235.19366 -235.19366 -0.046637783 -0.018480289 -0.073893425 -0.047539634 -235.19366 0 1071100 -235.19366 -235.19366 0.020526913 0.017329928 0.029033224 0.015217585 -235.19366 0 1071200 -235.19366 -235.19366 0.00023984712 0.00028782195 0.00026134387 0.00017037553 -235.19366 0 1071300 -235.19366 -235.19366 -1.5616328e-05 -1.3530668e-05 -1.779773e-05 -1.5520587e-05 -235.19366 0 1071315 -235.19366 -235.19366 2.2302263e-06 6.1460332e-07 3.3746846e-06 2.7013909e-06 -235.19366 0 Loop time of 0.480815 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 = -235.1933414 -235.193662235 -235.193662235 Force two-norm initial, final = 0.290145 1.46144e-08 Force max component initial, final = 0.234082 7.24921e-09 Final line search alpha, max atom move = 1 7.24921e-09 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26486 | 0.26486 | 0.26486 | 0.0 | 55.09 Neigh | 0.13193 | 0.13193 | 0.13193 | 0.0 | 27.44 Comm | 0.02748 | 0.02748 | 0.02748 | 0.0 | 5.72 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.19 Other | | 0.05549 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 520 Dangerous builds = 497 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071315 -235.1893 -235.1893 312.99116 226.58686 237.02818 475.35843 -235.1893 0 1071400 -235.19316 -235.19316 -5.6001675 -15.320807 -16.134022 14.654327 -235.19316 0 1071500 -235.19354 -235.19354 -1.892559 -5.1655618 -5.4354969 4.9233817 -235.19354 0 1071600 -235.19362 -235.19362 -1.7958567 -3.4425595 -3.1609818 1.2159712 -235.19362 0 1071700 -235.19366 -235.19366 -2.1612772 1.1177191 -4.1577153 -3.4438352 -235.19366 0 1071800 -235.19366 -235.19366 -0.0074505872 0.016783394 0.015338384 -0.054473539 -235.19366 0 1071900 -235.19366 -235.19366 -0.0045416036 -0.0090210155 0.021149449 -0.025753245 -235.19366 0 1071979 -235.19366 -235.19366 -0.0055792242 -0.0013002387 -0.0060583645 -0.0093790695 -235.19366 0 Loop time of 0.40702 on 1 procs for 664 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189300145 -235.19366066 -235.19366066 Force two-norm initial, final = 1.24895 2.64339e-05 Force max component initial, final = 1.02121 2.01483e-05 Final line search alpha, max atom move = 1 2.01483e-05 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20266 | 0.20266 | 0.20266 | 0.0 | 49.79 Neigh | 0.13712 | 0.13712 | 0.13712 | 0.0 | 33.69 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 5.96 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.16 Other | | 0.04223 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 511 Dangerous builds = 463 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071979 -235.1941 -235.1941 268.11443 202.47121 223.96714 377.90494 -235.1941 0 1072000 -235.19513 -235.19513 -20.763708 -5.9702713 -5.2671145 -51.053739 -235.19513 0 1072100 -235.19624 -235.19624 -0.80434349 -14.86525 0.72140613 11.730814 -235.19624 0 1072200 -235.19629 -235.19629 1.4076867 1.9852195 1.2323635 1.0054771 -235.19629 0 1072300 -235.19629 -235.19629 0.0047559041 0.060292257 -0.056170543 0.010145998 -235.19629 0 1072400 -235.19629 -235.19629 0.0080176546 0.060055601 -0.0036845597 -0.032318078 -235.19629 0 1072500 -235.19629 -235.19629 0.0042475473 -0.00050702776 0.011797234 0.0014524353 -235.19629 0 1072513 -235.19629 -235.19629 -0.0017938755 0.001191449 -0.0030004122 -0.0035726632 -235.19629 0 Loop time of 0.27565 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194095958 -235.196293992 -235.196293992 Force two-norm initial, final = 1.04419 1.53886e-05 Force max component initial, final = 0.812191 7.67902e-06 Final line search alpha, max atom move = 1 7.67902e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16448 | 0.16448 | 0.16448 | 0.0 | 59.67 Neigh | 0.06168 | 0.06168 | 0.06168 | 0.0 | 22.38 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 5.43 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.20 Other | | 0.03386 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 240 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072513 -235.19764 -235.19764 250.78434 196.73581 209.78616 345.83104 -235.19764 0 1072600 -235.19931 -235.19931 -0.75365232 1.194823 1.2646864 -4.7204664 -235.19931 0 1072700 -235.19937 -235.19937 3.998706 7.7127729 1.2538821 3.0294632 -235.19937 0 1072800 -235.19938 -235.19938 -0.051294572 -0.14118197 0.022089323 -0.034791072 -235.19938 0 1072900 -235.19938 -235.19938 -0.069727526 -0.084066289 -0.051106983 -0.074009306 -235.19938 0 1073000 -235.19938 -235.19938 -0.014937348 -0.018179974 -0.021981942 -0.0046501294 -235.19938 0 1073100 -235.19938 -235.19938 -0.033802847 -0.054451103 -0.018017823 -0.028939616 -235.19938 0 1073200 -235.19938 -235.19938 -0.00051388815 0.0008590868 -0.0016509435 -0.00074980779 -235.19938 0 1073300 -235.19938 -235.19938 -0.00060685029 -0.00061798438 -0.00060094014 -0.00060162637 -235.19938 0 1073400 -235.19938 -235.19938 -3.7386384e-07 -5.0322422e-06 -8.5722423e-07 4.7678749e-06 -235.19938 0 1073500 -235.19938 -235.19938 7.4055034e-08 1.4404284e-08 8.5082462e-08 1.2267836e-07 -235.19938 0 1073576 -235.19938 -235.19938 2.5418324e-09 -3.6594284e-10 4.1786619e-09 3.8127781e-09 -235.19938 0 Loop time of 0.608044 on 1 procs for 1063 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197642141 -235.199382869 -235.199382869 Force two-norm initial, final = 0.971084 1.26587e-11 Force max component initial, final = 0.743523 8.98591e-12 Final line search alpha, max atom move = 1 8.98591e-12 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46233 | 0.46233 | 0.46233 | 0.0 | 76.04 Neigh | 0.054439 | 0.054439 | 0.054439 | 0.0 | 8.95 Comm | 0.023322 | 0.023322 | 0.023322 | 0.0 | 3.84 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.19 Other | | 0.0666 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 226 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 : 1073576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073576 -235.20122 -235.20122 216.17447 174.05738 181.33527 293.13077 -235.20122 0 1073600 -235.20217 -235.20217 -56.645089 -75.512867 -75.641198 -18.781202 -235.20217 0 1073700 -235.20241 -235.20241 -1.2659124 -6.3992635 0.050394283 2.5511319 -235.20241 0 1073800 -235.20241 -235.20241 -1.2090136 -1.2900004 -1.2610411 -1.0759994 -235.20241 0 1073900 -235.20241 -235.20241 0.10583217 0.066956566 0.098893385 0.15164655 -235.20241 0 1074000 -235.20241 -235.20241 0.0023604956 -0.0042395297 0.0052451151 0.0060759013 -235.20241 0 1074100 -235.20241 -235.20241 0.0057262257 0.011212765 0.01857954 -0.012613628 -235.20241 0 1074200 -235.20241 -235.20241 0.0025636624 0.011901443 0.011088543 -0.015298999 -235.20241 0 1074300 -235.20241 -235.20241 0.00010355924 -0.00074376146 -0.001774263 0.0028287022 -235.20241 0 1074400 -235.20241 -235.20241 -8.7174309e-06 -9.2676484e-06 -8.7750911e-06 -8.1095532e-06 -235.20241 0 1074500 -235.20241 -235.20241 -3.4597584e-08 -3.438846e-09 -5.6431739e-08 -4.3922167e-08 -235.20241 0 1074591 -235.20241 -235.20241 -7.9333968e-10 -2.6172194e-09 2.334961e-09 -2.0977606e-09 -235.20241 0 Loop time of 0.444727 on 1 procs for 1015 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 = -235.201215243 -235.20241157 -235.20241157 Force two-norm initial, final = 0.833758 9.31604e-12 Force max component initial, final = 0.630427 5.63015e-12 Final line search alpha, max atom move = 1 5.63015e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30572 | 0.30572 | 0.30572 | 0.0 | 68.74 Neigh | 0.035074 | 0.035074 | 0.035074 | 0.0 | 7.89 Comm | 0.020481 | 0.020481 | 0.020481 | 0.0 | 4.61 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.04 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.24 Other | | 0.08221 | | | 18.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 146 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 : 1074591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074591 -235.20417 -235.20417 163.99694 135.59687 136.40877 219.98517 -235.20417 0 1074600 -235.20445 -235.20445 -18.059214 -11.009084 -11.041694 -32.126864 -235.20445 0 1074700 -235.20483 -235.20483 -5.0796465 -5.6932349 -3.8161026 -5.729602 -235.20483 0 1074800 -235.20483 -235.20483 -0.0025703548 0.0058995305 -0.013973958 0.00036336287 -235.20483 0 1074900 -235.20483 -235.20483 0.00389506 -0.0015160214 0.020376985 -0.0071757831 -235.20483 0 1075000 -235.20483 -235.20483 -0.0051022536 -0.0048495958 -0.0033283689 -0.007128796 -235.20483 0 1075077 -235.20483 -235.20483 0.0025988865 0.00022458326 0.0043121122 0.003259964 -235.20483 0 Loop time of 0.217441 on 1 procs for 486 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 = -235.204166351 -235.204828771 -235.204828771 Force two-norm initial, final = 0.631089 1.20483e-05 Force max component initial, final = 0.473248 9.27795e-06 Final line search alpha, max atom move = 1 9.27795e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15476 | 0.15476 | 0.15476 | 0.0 | 71.17 Neigh | 0.020474 | 0.020474 | 0.020474 | 0.0 | 9.42 Comm | 0.010439 | 0.010439 | 0.010439 | 0.0 | 4.80 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.04 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.23 Other | | 0.03118 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 84 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075077 -235.206 -235.206 90.329294 74.80559 75.972967 120.20932 -235.206 0 1075100 -235.20616 -235.20616 -3.9898357 -6.5238494 -10.387018 4.94136 -235.20616 0 1075200 -235.20619 -235.20619 -2.5097846 -2.7790047 -2.242402 -2.5079471 -235.20619 0 1075300 -235.20619 -235.20619 -0.11719865 -0.13847339 -0.036901432 -0.17622113 -235.20619 0 1075312 -235.20619 -235.20619 -0.019257311 -0.0088352363 -0.02856937 -0.020367326 -235.20619 0 Loop time of 0.184367 on 1 procs for 235 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20600138 -235.206191136 -235.206191136 Force two-norm initial, final = 0.34702 0.000100894 Force max component initial, final = 0.258658 6.14785e-05 Final line search alpha, max atom move = 1 6.14785e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095815 | 0.095815 | 0.095815 | 0.0 | 51.97 Neigh | 0.032496 | 0.032496 | 0.032496 | 0.0 | 17.63 Comm | 0.026579 | 0.026579 | 0.026579 | 0.0 | 14.42 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.17 Other | | 0.0291 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075312 -235.20635 -235.20635 9.8375221 8.0607302 8.5143948 12.937441 -235.20635 0 1075400 -235.20635 -235.20635 -0.015137061 -0.076780051 0.041600876 -0.01023201 -235.20635 0 1075500 -235.20635 -235.20635 0.037122765 0.043337846 0.048159221 0.019871229 -235.20635 0 1075600 -235.20635 -235.20635 0.0026510824 0.0071522875 0.013082579 -0.01228162 -235.20635 0 1075700 -235.20635 -235.20635 0.00031079938 -0.00044136217 -0.00046175759 0.0018355179 -235.20635 0 1075800 -235.20635 -235.20635 0.00017972083 -0.00040154933 -0.00032532423 0.0012660361 -235.20635 0 1075900 -235.20635 -235.20635 4.3870181e-06 -4.8203859e-06 -4.9604881e-06 2.2941928e-05 -235.20635 0 1076000 -235.20635 -235.20635 4.9861758e-07 3.7838063e-07 5.391628e-07 5.7830932e-07 -235.20635 0 1076030 -235.20635 -235.20635 -1.8183917e-09 -4.0261121e-09 2.7610551e-09 -4.1901181e-09 -235.20635 0 Loop time of 0.282657 on 1 procs for 718 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.206350423 -235.206352479 -235.206352479 Force two-norm initial, final = 0.0376945 2.87174e-10 Force max component initial, final = 0.0278412 6.135e-11 Final line search alpha, max atom move = 0.5 3.0675e-11 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22497 | 0.22497 | 0.22497 | 0.0 | 79.59 Neigh | 0.0016341 | 0.0016341 | 0.0016341 | 0.0 | 0.58 Comm | 0.012064 | 0.012064 | 0.012064 | 0.0 | 4.27 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.05 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.24 Other | | 0.04317 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 6 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 : 1076030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076030 -235.20515 -235.20515 -72.244504 -60.120589 -61.537088 -95.075835 -235.20515 0 1076100 -235.20523 -235.20523 5.736119 3.2122711 3.2110649 10.785021 -235.20523 0 1076200 -235.20526 -235.20526 0.15629212 1.7199383 -0.13454246 -1.1165194 -235.20526 0 1076300 -235.20526 -235.20526 -0.010217153 -0.077122248 -0.02765074 0.074121528 -235.20526 0 1076400 -235.20526 -235.20526 -0.064131434 -0.11739026 -0.14698809 0.071984052 -235.20526 0 1076500 -235.20526 -235.20526 -0.00073610648 -0.0002586263 -0.0022491878 0.00029949465 -235.20526 0 1076600 -235.20526 -235.20526 -2.6099188e-05 -3.1861522e-05 -1.6697907e-05 -2.9738134e-05 -235.20526 0 1076700 -235.20526 -235.20526 -3.2369815e-08 2.3145898e-07 -2.6082989e-07 -6.7738543e-08 -235.20526 0 1076769 -235.20526 -235.20526 -8.2353704e-10 -5.5710209e-09 -8.5788558e-10 3.9582954e-09 -235.20526 0 Loop time of 0.339854 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205149018 -235.205263349 -235.205263349 Force two-norm initial, final = 0.276884 1.75421e-11 Force max component initial, final = 0.204604 1.1988e-11 Final line search alpha, max atom move = 1 1.1988e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23232 | 0.23232 | 0.23232 | 0.0 | 68.36 Neigh | 0.043834 | 0.043834 | 0.043834 | 0.0 | 12.90 Comm | 0.016716 | 0.016716 | 0.016716 | 0.0 | 4.92 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.04 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.23 Other | | 0.04605 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 200 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076769 -235.20256 -235.20256 -154.45671 -130.19175 -130.0754 -203.10297 -235.20256 0 1076800 -235.20296 -235.20296 -11.721029 -15.062192 -15.078804 -5.0220916 -235.20296 0 1076900 -235.20302 -235.20302 -2.0436593 -0.47573335 -0.46515139 -5.1900931 -235.20302 0 1077000 -235.20309 -235.20309 -2.9876027 -2.8162532 -2.6071902 -3.5393646 -235.20309 0 1077100 -235.20309 -235.20309 -0.24900935 -0.36215615 -0.278138 -0.10673389 -235.20309 0 1077200 -235.20309 -235.20309 0.030431825 0.032074572 0.010635274 0.048585628 -235.20309 0 1077300 -235.20309 -235.20309 -0.0028367905 -0.01294816 0.014321501 -0.0098837126 -235.20309 0 1077400 -235.20309 -235.20309 0.045072262 0.057445703 0.024233234 0.053537848 -235.20309 0 1077500 -235.20309 -235.20309 0.00043863533 0.00033416132 0.0072734151 -0.0062916704 -235.20309 0 1077517 -235.20309 -235.20309 -0.00084590922 0.0045301237 0.00011470939 -0.0071825608 -235.20309 0 Loop time of 0.403913 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 = -235.202559497 -235.203092589 -235.203092589 Force two-norm initial, final = 0.591877 1.9219e-05 Force max component initial, final = 0.43704 1.54539e-05 Final line search alpha, max atom move = 1 1.54539e-05 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23611 | 0.23611 | 0.23611 | 0.0 | 58.46 Neigh | 0.095791 | 0.095791 | 0.095791 | 0.0 | 23.72 Comm | 0.022205 | 0.022205 | 0.022205 | 0.0 | 5.50 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.04 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.19 Other | | 0.04889 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 372 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077517 -235.19909 -235.19909 -215.51474 -177.98609 -184.88248 -283.67564 -235.19909 0 1077600 -235.20012 -235.20012 11.444282 12.199898 9.4291066 12.703842 -235.20012 0 1077700 -235.20014 -235.20014 -0.01088816 -0.11356658 0.094555176 -0.013653073 -235.20014 0 1077800 -235.20015 -235.20015 0.045214216 0.11434318 0.088431336 -0.067131868 -235.20015 0 1077900 -235.20015 -235.20015 -0.013816084 0.041957298 0.040717767 -0.12412332 -235.20015 0 1078000 -235.20015 -235.20015 -0.0021446679 -0.0030362503 -0.00010920599 -0.0032885474 -235.20015 0 1078100 -235.20015 -235.20015 -0.016672092 -0.0067289586 -0.019681462 -0.023605855 -235.20015 0 1078200 -235.20015 -235.20015 -0.0013837052 0.002596932 -0.00166792 -0.0050801274 -235.20015 0 1078300 -235.20015 -235.20015 -8.3311137e-06 0.0002150114 3.0726294e-05 -0.00027073104 -235.20015 0 1078400 -235.20015 -235.20015 -1.8621821e-06 2.1346944e-05 -1.7066894e-05 -9.8665968e-06 -235.20015 0 1078500 -235.20015 -235.20015 -1.0586996e-06 -1.9327538e-06 2.0349626e-07 -1.4468413e-06 -235.20015 0 1078542 -235.20015 -235.20015 3.173776e-09 1.0890147e-07 1.077545e-07 -2.0713464e-07 -235.20015 0 Loop time of 0.56107 on 1 procs for 1025 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199092206 -235.200146599 -235.200146599 Force two-norm initial, final = 0.825812 7.68756e-10 Force max component initial, final = 0.610301 4.45571e-10 Final line search alpha, max atom move = 1 4.45571e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42779 | 0.42779 | 0.42779 | 0.0 | 76.25 Neigh | 0.032075 | 0.032075 | 0.032075 | 0.0 | 5.72 Comm | 0.021358 | 0.021358 | 0.021358 | 0.0 | 3.81 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.20 Other | | 0.07854 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 130 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078542 -235.19546 -235.19546 -253.82223 -204.96986 -219.17082 -337.326 -235.19546 0 1078600 -235.19675 -235.19675 -3.7536226 0.80834749 1.0182421 -13.087457 -235.19675 0 1078700 -235.19683 -235.19683 7.8017689 5.3645639 5.2726801 12.768063 -235.19683 0 1078800 -235.19687 -235.19687 -5.371105 -7.0392266 -7.1336083 -1.9404801 -235.19687 0 1078900 -235.19701 -235.19701 -0.77739022 -0.23168978 0.18216138 -2.2826423 -235.19701 0 1079000 -235.19703 -235.19703 -0.46485058 -0.61638988 -0.58389518 -0.1942667 -235.19703 0 1079100 -235.19703 -235.19703 -0.35416474 -0.097267099 -0.89236599 -0.072861116 -235.19703 0 1079200 -235.19703 -235.19703 -0.11506967 -0.13015402 -0.21348007 -0.0015749204 -235.19703 0 1079300 -235.19703 -235.19703 0.012530207 0.017235349 0.031862245 -0.011506973 -235.19703 0 1079400 -235.19703 -235.19703 0.017862908 0.049891365 -0.027597035 0.031294395 -235.19703 0 1079500 -235.19703 -235.19703 0.041786869 0.092176947 0.014297402 0.018886258 -235.19703 0 1079600 -235.19703 -235.19703 0.0050157388 -0.0022523373 -0.0043038237 0.021603377 -235.19703 0 1079654 -235.19703 -235.19703 0.002329725 0.0024218791 0.0022631085 0.0023041873 -235.19703 0 Loop time of 0.743132 on 1 procs for 1112 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195464015 -235.197030354 -235.197030354 Force two-norm initial, final = 0.974431 1.03645e-05 Force max component initial, final = 0.72553 5.20748e-06 Final line search alpha, max atom move = 1 5.20748e-06 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3816 | 0.3816 | 0.3816 | 0.0 | 51.35 Neigh | 0.25221 | 0.25221 | 0.25221 | 0.0 | 33.94 Comm | 0.035436 | 0.035436 | 0.035436 | 0.0 | 4.77 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.16 Other | | 0.0725 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 664 Dangerous builds = 638 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079654 -235.19225 -235.19225 -268.64863 -208.96989 -233.65119 -363.32481 -235.19225 0 1079700 -235.19392 -235.19392 13.947651 11.424549 11.346134 19.072271 -235.19392 0 1079800 -235.19419 -235.19419 -5.7270437 -5.9249239 -5.9891355 -5.2670719 -235.19419 0 1079900 -235.19423 -235.19423 -0.80130941 -0.41649602 -1.6250247 -0.36240747 -235.19423 0 1080000 -235.19423 -235.19423 -0.15609339 0.23626324 -0.2729455 -0.43159792 -235.19423 0 1080100 -235.19423 -235.19423 -0.10075581 -0.090557827 -0.14150734 -0.070202257 -235.19423 0 1080200 -235.19423 -235.19423 -0.025951531 -0.026405137 -0.023416188 -0.028033266 -235.19423 0 1080300 -235.19423 -235.19423 -9.4796153e-06 -0.00023134354 -0.00017394927 0.00037685396 -235.19423 0 1080400 -235.19423 -235.19423 2.3386552e-06 -6.1721901e-05 -2.113015e-05 8.9868017e-05 -235.19423 0 1080500 -235.19423 -235.19423 -1.0915566e-08 4.9151677e-09 -9.0567075e-08 5.2905209e-08 -235.19423 0 1080557 -235.19423 -235.19423 1.0946357e-08 2.0152623e-08 3.8121896e-09 8.8742581e-09 -235.19423 0 Loop time of 0.405842 on 1 procs for 903 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 = -235.192251067 -235.194230902 -235.194230902 Force two-norm initial, final = 1.03545 6.07372e-11 Force max component initial, final = 0.781199 4.33149e-11 Final line search alpha, max atom move = 1 4.33149e-11 Iterations, force evaluations = 903 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2751 | 0.2751 | 0.2751 | 0.0 | 67.79 Neigh | 0.054178 | 0.054178 | 0.054178 | 0.0 | 13.35 Comm | 0.020382 | 0.020382 | 0.020382 | 0.0 | 5.02 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.04 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.23 Other | | 0.05511 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 214 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080557 -235.19023 -235.19023 -265.84566 -194.26269 -230.38653 -372.88775 -235.19023 0 1080600 -235.19129 -235.19129 -15.767606 -1.9329024 -0.68909672 -44.68082 -235.19129 0 1080700 -235.19208 -235.19208 17.937322 10.413056 10.033916 33.364994 -235.19208 0 1080800 -235.19236 -235.19236 -13.514841 -16.731847 -17.101744 -6.710932 -235.19236 0 1080900 -235.19249 -235.19249 -3.9417189 -0.035057556 0.23093986 -12.021039 -235.19249 0 1081000 -235.19281 -235.19281 1.0189146 1.0104853 1.085145 0.96111359 -235.19281 0 1081100 -235.19284 -235.19284 0.071788377 1.450937 0.063848989 -1.2994208 -235.19284 0 1081200 -235.19284 -235.19284 0.014858911 0.048008814 -0.031750711 0.028318629 -235.19284 0 1081300 -235.19284 -235.19284 0.012402444 0.0060659401 -0.010489913 0.041631307 -235.19284 0 1081400 -235.19284 -235.19284 -0.001873561 -0.0050618097 -0.00078794941 0.00022907606 -235.19284 0 1081429 -235.19284 -235.19284 -0.0082253182 -0.0059687039 -0.0094022101 -0.0093050406 -235.19284 0 Loop time of 0.560847 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190226793 -235.192837983 -235.192837983 Force two-norm initial, final = 1.03461 3.24248e-05 Force max component initial, final = 0.801479 2.02025e-05 Final line search alpha, max atom move = 1 2.02025e-05 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27325 | 0.27325 | 0.27325 | 0.0 | 48.72 Neigh | 0.19661 | 0.19661 | 0.19661 | 0.0 | 35.06 Comm | 0.03335 | 0.03335 | 0.03335 | 0.0 | 5.95 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.17 Other | | 0.05655 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 799 Dangerous builds = 752 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081429 -235.19624 -235.19624 -300.48545 -201.91583 -231.19285 -468.34766 -235.19624 0 1081500 -235.19984 -235.19984 39.372699 22.07323 21.071776 74.973092 -235.19984 0 1081600 -235.20134 -235.20134 -30.974673 -37.578988 -38.57985 -16.765181 -235.20134 0 1081700 -235.2019 -235.2019 -8.0372015 -0.41238655 0.21082513 -23.910043 -235.2019 0 1081800 -235.20247 -235.20247 9.1689489 5.6787878 5.550765 16.277294 -235.20247 0 1081900 -235.20254 -235.20254 -7.037357 -8.8454548 -9.0447145 -3.2219019 -235.20254 0 1082000 -235.20257 -235.20257 -2.3227784 -0.19930199 -0.089084899 -6.6799482 -235.20257 0 1082100 -235.2026 -235.2026 4.5123321 2.9865371 2.9392592 7.6112001 -235.2026 0 1082200 -235.20282 -235.20282 -3.4425905 -3.3724314 -3.4095334 -3.5458069 -235.20282 0 1082300 -235.20294 -235.20294 0.55745841 1.4245448 0.085346013 0.1624844 -235.20294 0 1082400 -235.20294 -235.20294 0.058201134 -0.29582398 0.29836533 0.17206206 -235.20294 0 1082500 -235.20294 -235.20294 0.00019202352 0.00087440315 0.0020369836 -0.0023353162 -235.20294 0 1082600 -235.20294 -235.20294 0.004554753 0.0045012123 0.00372065 0.0054423969 -235.20294 0 1082700 -235.20294 -235.20294 2.0283483e-05 -7.541502e-05 -0.00044163428 0.00057789975 -235.20294 0 1082800 -235.20294 -235.20294 0.00022271318 0.00024476939 0.00018478869 0.00023858146 -235.20294 0 1082900 -235.20294 -235.20294 7.0333841e-07 5.6441969e-06 -6.0617609e-06 2.5275792e-06 -235.20294 0 1083000 -235.20294 -235.20294 7.1278297e-08 5.3917059e-08 7.7852042e-08 8.206579e-08 -235.20294 0 1083020 -235.20294 -235.20294 -9.6595469e-10 3.2555845e-09 -3.500733e-09 -2.6527155e-09 -235.20294 0 Loop time of 1.01048 on 1 procs for 1591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196244579 -235.202940423 -235.202940423 Force two-norm initial, final = 1.21154 1.41335e-11 Force max component initial, final = 1.00627 7.51648e-12 Final line search alpha, max atom move = 1 7.51648e-12 Iterations, force evaluations = 1591 3181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51235 | 0.51235 | 0.51235 | 0.0 | 50.70 Neigh | 0.32985 | 0.32985 | 0.32985 | 0.0 | 32.64 Comm | 0.059773 | 0.059773 | 0.059773 | 0.0 | 5.92 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.03 Modify | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 0.17 Other | | 0.1065 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 1304 Dangerous builds = 1168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083020 -235.22333 -235.22333 -262.28526 -142.43531 -197.68541 -446.73506 -235.22333 0 1083100 -235.22893 -235.22893 11.270048 16.126494 17.570099 0.11354988 -235.22893 0 1083200 -235.22912 -235.22912 -12.978231 -10.994158 -10.678652 -17.261882 -235.22912 0 1083300 -235.22925 -235.22925 -4.7671341 -8.9267215 -10.01551 4.6408291 -235.22925 0 1083400 -235.22955 -235.22955 -5.5915664 -7.0811806 -7.5060037 -2.1875151 -235.22955 0 1083500 -235.22979 -235.22979 3.7679801 1.1710652 11.371623 -1.2387479 -235.22979 0 1083600 -235.22982 -235.22982 -0.077659726 0.59397271 0.97845768 -1.8054096 -235.22982 0 1083700 -235.22983 -235.22983 0.28928685 0.21214809 0.5138848 0.14182768 -235.22983 0 1083800 -235.22983 -235.22983 0.01634966 -0.09105028 0.10159745 0.038501807 -235.22983 0 1083900 -235.22983 -235.22983 0.03364599 0.054020934 0.0074395879 0.039477447 -235.22983 0 1083957 -235.22983 -235.22983 0.016176626 0.013232984 0.017736681 0.017560214 -235.22983 0 Loop time of 0.601202 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 = -235.223331644 -235.229827478 -235.229827478 Force two-norm initial, final = 1.10228 6.37845e-05 Force max component initial, final = 0.959334 3.80686e-05 Final line search alpha, max atom move = 1 3.80686e-05 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29638 | 0.29638 | 0.29638 | 0.0 | 49.30 Neigh | 0.20665 | 0.20665 | 0.20665 | 0.0 | 34.37 Comm | 0.03593 | 0.03593 | 0.03593 | 0.0 | 5.98 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.16 Other | | 0.06112 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 820 Dangerous builds = 718 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083957 -235.26405 -235.26405 -254.09738 -119.42385 -184.99977 -457.86851 -235.26405 0 1084000 -235.27072 -235.27072 15.356752 9.3108606 6.4183274 30.341068 -235.27072 0 1084100 -235.27111 -235.27111 -18.114682 -22.92931 -25.901597 -5.5131404 -235.27111 0 1084200 -235.27185 -235.27185 -5.808918 -5.2044588 -4.9709021 -7.2513932 -235.27185 0 1084300 -235.27198 -235.27198 -4.8999644 -7.387774 -3.250925 -4.0611941 -235.27198 0 1084400 -235.27202 -235.27202 -0.17544131 -0.20495433 0.15919804 -0.48056763 -235.27202 0 1084500 -235.27203 -235.27203 -0.025740079 -0.18028347 0.16491949 -0.061856256 -235.27203 0 1084600 -235.27203 -235.27203 0.0036867422 0.026175103 0.026644759 -0.041759636 -235.27203 0 1084700 -235.27203 -235.27203 0.0016575843 0.0017347301 0.0017967894 0.0014412333 -235.27203 0 1084708 -235.27203 -235.27203 -3.5077131e-05 -3.7552223e-05 -3.7092265e-05 -3.0586906e-05 -235.27203 0 Loop time of 0.457314 on 1 procs for 751 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.264047722 -235.27202572 -235.27202572 Force two-norm initial, final = 1.10309 4.10243e-07 Force max component initial, final = 0.982743 8.6971e-08 Final line search alpha, max atom move = 0.5 4.34855e-08 Iterations, force evaluations = 751 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24339 | 0.24339 | 0.24339 | 0.0 | 53.22 Neigh | 0.13698 | 0.13698 | 0.13698 | 0.0 | 29.95 Comm | 0.026265 | 0.026265 | 0.026265 | 0.0 | 5.74 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.17 Other | | 0.04975 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 554 Dangerous builds = 487 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084708 -235.31673 -235.31673 -206.87479 -81.93202 -144.1124 -394.57996 -235.31673 0 1084800 -235.32198 -235.32198 0.11634083 1.7489505 3.2994685 -4.6993964 -235.32198 0 1084900 -235.32212 -235.32212 1.4017311 1.5930571 1.5008486 1.1112878 -235.32212 0 1085000 -235.32217 -235.32217 2.6165996 2.3246057 2.905636 2.619557 -235.32217 0 1085100 -235.32217 -235.32217 -0.037188773 -0.036918231 -0.023107722 -0.051540365 -235.32217 0 1085200 -235.32217 -235.32217 -0.034019889 -0.14592503 -0.00870311 0.052568479 -235.32217 0 1085300 -235.32217 -235.32217 -0.022915202 0.0079175022 -0.01887768 -0.057785427 -235.32217 0 1085400 -235.32217 -235.32217 -0.006482823 0.0017887239 -0.0051726719 -0.016064521 -235.32217 0 1085402 -235.32217 -235.32217 -0.0066886416 -0.0080597559 -0.0071497821 -0.0048563868 -235.32217 0 Loop time of 0.335553 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.316730761 -235.322170999 -235.322170999 Force two-norm initial, final = 0.929924 2.93807e-05 Force max component initial, final = 0.84645 1.72752e-05 Final line search alpha, max atom move = 1 1.72752e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21117 | 0.21117 | 0.21117 | 0.0 | 62.93 Neigh | 0.063802 | 0.063802 | 0.063802 | 0.0 | 19.01 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 5.16 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.21 Other | | 0.04244 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 262 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085402 -235.36591 -235.36591 -155.19596 -58.855868 -91.482148 -315.24987 -235.36591 0 1085500 -235.36869 -235.36869 -18.615235 -22.745327 -28.214798 -4.8855803 -235.36869 0 1085600 -235.36904 -235.36904 -2.9684827 -1.5542434 0.04091401 -7.3921187 -235.36904 0 1085700 -235.36918 -235.36918 59.23165 64.850113 74.427859 38.416978 -235.36918 0 1085800 -235.36941 -235.36941 -0.60512694 -0.34185666 -1.0244128 -0.44911137 -235.36941 0 1085900 -235.36941 -235.36941 -0.34195196 -0.22595135 -0.22203798 -0.57786654 -235.36941 0 1086000 -235.36941 -235.36941 -0.059462371 -0.040036375 -0.099050197 -0.039300541 -235.36941 0 1086100 -235.36941 -235.36941 -0.16516039 -0.079811018 -0.0024403471 -0.41322981 -235.36941 0 1086200 -235.36941 -235.36941 -0.050502679 0.048143501 -0.02467733 -0.17497421 -235.36941 0 1086300 -235.36941 -235.36941 -0.070257359 -0.055862312 -0.056735439 -0.098174326 -235.36941 0 1086400 -235.36941 -235.36941 -0.0061932691 0.018796519 -1.4445247e-05 -0.037361881 -235.36941 0 1086500 -235.36941 -235.36941 0.0039448192 0.0044890955 0.0067328888 0.0006124732 -235.36941 0 1086600 -235.36941 -235.36941 0.00060307965 0.00030231697 -0.0018917201 0.0033986421 -235.36941 0 1086700 -235.36941 -235.36941 -0.0098525653 -0.0041876583 -0.010646156 -0.014723882 -235.36941 0 1086720 -235.36941 -235.36941 0.00022036448 0.000854465 0.00022114194 -0.00041451352 -235.36941 0 Loop time of 0.684405 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 = -235.36590819 -235.369414713 -235.369414713 Force two-norm initial, final = 0.72511 3.39166e-06 Force max component initial, final = 0.675993 1.83105e-06 Final line search alpha, max atom move = 1 1.83105e-06 Iterations, force evaluations = 1318 2635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41663 | 0.41663 | 0.41663 | 0.0 | 60.87 Neigh | 0.14463 | 0.14463 | 0.14463 | 0.0 | 21.13 Comm | 0.0366 | 0.0366 | 0.0366 | 0.0 | 5.35 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.04 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.21 Other | | 0.08487 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 578 Dangerous builds = 508 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086720 -235.40623 -235.40623 -135.73938 -94.958697 -41.322216 -270.93722 -235.40623 0 1086800 -235.40915 -235.40915 -7.5354628 -8.693775 -10.0964 -3.8162131 -235.40915 0 1086900 -235.40933 -235.40933 -2.2052302 -2.6497414 -2.3585875 -1.6073616 -235.40933 0 1087000 -235.40937 -235.40937 -0.076740816 -0.29389512 -0.049912634 0.11358531 -235.40937 0 1087100 -235.40937 -235.40937 0.20566553 0.24027407 0.19529207 0.18143046 -235.40937 0 1087200 -235.40937 -235.40937 0.00023797732 3.5541047e-05 0.00033479114 0.00034359979 -235.40937 0 1087300 -235.40937 -235.40937 -8.2353744e-07 -1.5007515e-06 -2.4032366e-06 1.4333758e-06 -235.40937 0 1087400 -235.40937 -235.40937 -2.940616e-07 -3.7138307e-07 -3.5788135e-07 -1.5292038e-07 -235.40937 0 1087476 -235.40937 -235.40937 -3.0013135e-10 -1.5364552e-09 1.0191236e-09 -3.8306245e-10 -235.40937 0 Loop time of 0.399531 on 1 procs for 756 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.406233166 -235.409369033 -235.409369033 Force two-norm initial, final = 0.632084 5.22404e-12 Force max component initial, final = 0.580795 3.29267e-12 Final line search alpha, max atom move = 1 3.29267e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24918 | 0.24918 | 0.24918 | 0.0 | 62.37 Neigh | 0.077003 | 0.077003 | 0.077003 | 0.0 | 19.27 Comm | 0.020807 | 0.020807 | 0.020807 | 0.0 | 5.21 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.21 Other | | 0.05159 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 288 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087476 -235.43815 -235.43815 -85.290827 -62.173349 9.6293067 -203.32844 -235.43815 0 1087500 -235.4403 -235.4403 -6.1676463 -1.1067386 2.7426301 -20.13883 -235.4403 0 1087600 -235.44053 -235.44053 -1.128218 -0.38096154 0.1776723 -3.1813648 -235.44053 0 1087700 -235.4406 -235.4406 -2.6554981 -2.1879532 -2.705522 -3.0730193 -235.4406 0 1087800 -235.44061 -235.44061 -0.02641408 -0.066914714 -0.087607222 0.075279697 -235.44061 0 1087900 -235.44061 -235.44061 0.0057762673 0.019416015 -0.0083679559 0.0062807427 -235.44061 0 1088000 -235.44061 -235.44061 3.0987341e-06 -4.2146274e-05 -1.0309818e-05 6.1752295e-05 -235.44061 0 1088022 -235.44061 -235.44061 -9.45179e-06 8.0599128e-06 -8.053033e-06 -2.836225e-05 -235.44061 0 Loop time of 0.295713 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.438152171 -235.440605528 -235.440605528 Force two-norm initial, final = 0.466756 1.37827e-07 Force max component initial, final = 0.435749 6.0811e-08 Final line search alpha, max atom move = 0.5 3.04055e-08 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17254 | 0.17254 | 0.17254 | 0.0 | 58.35 Neigh | 0.070388 | 0.070388 | 0.070388 | 0.0 | 23.80 Comm | 0.016472 | 0.016472 | 0.016472 | 0.0 | 5.57 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.19 Other | | 0.03565 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 274 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088022 -235.46 -235.46 -42.235918 -35.922377 39.332242 -130.11762 -235.46 0 1088100 -235.46137 -235.46137 -2.6968495 -5.6985667 1.3311655 -3.7231474 -235.46137 0 1088200 -235.46138 -235.46138 -0.53529708 -0.56243579 -0.35282577 -0.69062969 -235.46138 0 1088300 -235.46138 -235.46138 0.00073474073 0.002032888 -0.021860059 0.022031393 -235.46138 0 1088400 -235.46138 -235.46138 -0.0012131908 0.0061051892 -0.0081809804 -0.0015637812 -235.46138 0 1088500 -235.46138 -235.46138 -5.4877902e-05 3.9622845e-05 2.1576933e-05 -0.00022583348 -235.46138 0 1088600 -235.46138 -235.46138 -2.9523296e-06 -8.2849879e-06 -2.1697064e-06 1.5977057e-06 -235.46138 0 1088700 -235.46138 -235.46138 -6.0438051e-06 -6.528325e-06 -1.049115e-05 -1.1119403e-06 -235.46138 0 1088736 -235.46138 -235.46138 -2.3571439e-07 -2.4134767e-07 -2.5533333e-07 -2.1046217e-07 -235.46138 0 Loop time of 0.320525 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 = -235.460001525 -235.461375775 -235.461375775 Force two-norm initial, final = 0.310088 9.10215e-10 Force max component initial, final = 0.278814 5.46849e-10 Final line search alpha, max atom move = 1 5.46849e-10 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23336 | 0.23336 | 0.23336 | 0.0 | 72.81 Neigh | 0.025104 | 0.025104 | 0.025104 | 0.0 | 7.83 Comm | 0.014829 | 0.014829 | 0.014829 | 0.0 | 4.63 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.04 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.25 Other | | 0.04632 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 94 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088736 -235.46949 -235.46949 6.4282419 -14.019599 57.927495 -24.62317 -235.46949 0 1088800 -235.46965 -235.46965 -0.18544521 -0.34760126 -0.14984344 -0.05889092 -235.46965 0 1088900 -235.46965 -235.46965 -0.046798456 -0.0027100324 -0.15910933 0.021423995 -235.46965 0 1089000 -235.46965 -235.46965 -0.019885866 -0.010489268 -0.01988428 -0.029284049 -235.46965 0 1089100 -235.46965 -235.46965 -0.014291337 -0.01765549 -0.01886652 -0.0063519997 -235.46965 0 1089200 -235.46965 -235.46965 -4.685406e-07 1.679305e-06 -4.4895537e-06 1.4046269e-06 -235.46965 0 1089246 -235.46965 -235.46965 -1.5100694e-05 -1.5119069e-05 -1.5120779e-05 -1.5062233e-05 -235.46965 0 Loop time of 0.212934 on 1 procs for 510 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.469494539 -235.469649471 -235.469649471 Force two-norm initial, final = 0.140147 5.6066e-08 Force max component initial, final = 0.12412 3.24022e-08 Final line search alpha, max atom move = 1 3.24022e-08 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16554 | 0.16554 | 0.16554 | 0.0 | 77.74 Neigh | 0.0043764 | 0.0043764 | 0.0043764 | 0.0 | 2.06 Comm | 0.0093353 | 0.0093353 | 0.0093353 | 0.0 | 4.38 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.25 Other | | 0.03305 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1089246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089246 -235.46737 -235.46737 51.263242 8.744214 61.368945 83.676566 -235.46737 0 1089300 -235.46775 -235.46775 -0.62402735 -1.1914483 1.7036774 -2.3843111 -235.46775 0 1089400 -235.46776 -235.46776 0.40972878 0.38997381 0.099028152 0.74018439 -235.46776 0 1089500 -235.46776 -235.46776 -0.034048383 -0.05380638 -0.03843766 -0.009901108 -235.46776 0 1089600 -235.46776 -235.46776 -0.049319774 -0.024535376 -0.044422644 -0.079001301 -235.46776 0 1089700 -235.46776 -235.46776 -0.00039562932 -0.00083359152 -0.00071129736 0.00035800092 -235.46776 0 1089800 -235.46776 -235.46776 -0.014349393 -0.006937391 -0.014808763 -0.021302024 -235.46776 0 1089900 -235.46776 -235.46776 -0.00087990832 -0.0011779782 0.00090832433 -0.0023700711 -235.46776 0 1089933 -235.46776 -235.46776 0.00049512588 0.0010408362 0.001504328 -0.0010597867 -235.46776 0 Loop time of 0.292526 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 = -235.46737126 -235.467762544 -235.467762544 Force two-norm initial, final = 0.225803 1.15397e-05 Force max component initial, final = 0.179297 3.22325e-06 Final line search alpha, max atom move = 1 3.22325e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21842 | 0.21842 | 0.21842 | 0.0 | 74.67 Neigh | 0.016332 | 0.016332 | 0.016332 | 0.0 | 5.58 Comm | 0.013246 | 0.013246 | 0.013246 | 0.0 | 4.53 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.05 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.24 Other | | 0.04368 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 64 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 : 1089933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089933 -235.46082 -235.46082 61.801579 12.867908 48.168993 124.36784 -235.46082 0 1090000 -235.46183 -235.46183 -7.0998903 -7.6806466 -5.5488985 -8.0701257 -235.46183 0 1090100 -235.46185 -235.46185 -0.055356796 -0.062569776 -0.13268353 0.029182914 -235.46185 0 1090200 -235.46185 -235.46185 -0.16554797 -0.2593791 -0.08123719 -0.15602761 -235.46185 0 1090300 -235.46185 -235.46185 0.00073608629 -0.042106402 0.01450597 0.029808691 -235.46185 0 1090400 -235.46185 -235.46185 -2.8561722e-06 -3.8323211e-05 4.0660663e-05 -1.0905969e-05 -235.46185 0 1090500 -235.46185 -235.46185 -1.4524456e-08 -2.8488308e-07 5.5548098e-08 1.8576161e-07 -235.46185 0 1090600 -235.46185 -235.46185 -7.5151135e-10 1.4052704e-08 -4.2891489e-09 -1.2018089e-08 -235.46185 0 1090630 -235.46185 -235.46185 -2.7396298e-09 -3.4327564e-09 -1.2728189e-09 -3.5133141e-09 -235.46185 0 Loop time of 0.305358 on 1 procs for 697 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.460819636 -235.461849806 -235.461849806 Force two-norm initial, final = 0.293502 1.08972e-11 Force max component initial, final = 0.266516 7.52705e-12 Final line search alpha, max atom move = 1 7.52705e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22312 | 0.22312 | 0.22312 | 0.0 | 73.07 Neigh | 0.022955 | 0.022955 | 0.022955 | 0.0 | 7.52 Comm | 0.014166 | 0.014166 | 0.014166 | 0.0 | 4.64 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.04 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.23 Other | | 0.04429 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 90 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 : 1090630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090630 -235.45154 -235.45154 15.811692 -35.418041 21.20508 61.648038 -235.45154 0 1090700 -235.45187 -235.45187 1.7622867 3.8164234 -1.2741044 2.7445412 -235.45187 0 1090800 -235.45187 -235.45187 -0.29069683 -0.52515494 -0.12219466 -0.22474087 -235.45187 0 1090900 -235.45187 -235.45187 -0.18190907 -0.29105375 -0.32246992 0.067796474 -235.45187 0 1091000 -235.45187 -235.45187 0.089584923 0.053404863 -0.036456741 0.25180665 -235.45187 0 1091100 -235.45187 -235.45187 0.095780382 0.084230123 0.036108879 0.16700214 -235.45187 0 1091200 -235.45187 -235.45187 0.016243384 0.0050486313 -0.026673851 0.070355373 -235.45187 0 1091300 -235.45187 -235.45187 0.14174212 0.089045531 0.20651437 0.12966647 -235.45187 0 1091400 -235.45187 -235.45187 0.00094560101 -0.00017545179 0.00087714642 0.0021351084 -235.45187 0 1091500 -235.45187 -235.45187 0.00063458174 0.000721249 0.00071817566 0.00046432057 -235.45187 0 1091547 -235.45187 -235.45187 0.00096983186 0.00060609401 0.00078783951 0.0015155621 -235.45187 0 Loop time of 0.372374 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 = -235.451540877 -235.451871906 -235.451871906 Force two-norm initial, final = 0.163376 3.88675e-06 Force max component initial, final = 0.132125 3.24747e-06 Final line search alpha, max atom move = 1 3.24747e-06 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28186 | 0.28186 | 0.28186 | 0.0 | 75.69 Neigh | 0.016196 | 0.016196 | 0.016196 | 0.0 | 4.35 Comm | 0.016888 | 0.016888 | 0.016888 | 0.0 | 4.54 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.04 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.25 Other | | 0.05633 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 78 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 : 1091547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091547 -235.43449 -235.43449 -34.703401 -94.324268 -2.8653699 -6.9205642 -235.43449 0 1091600 -235.43457 -235.43457 0.098513847 0.33745595 0.0055050017 -0.047419416 -235.43457 0 1091700 -235.43457 -235.43457 0.0078253137 0.0020185848 0.047287148 -0.025829792 -235.43457 0 1091800 -235.43457 -235.43457 0.0015763474 0.0022895931 0.0099385873 -0.0074991382 -235.43457 0 1091900 -235.43457 -235.43457 -0.00094365787 0.0050134778 -0.004772385 -0.0030720664 -235.43457 0 1091930 -235.43457 -235.43457 -1.711057e-05 0.00031174371 0.0010064019 -0.0013694773 -235.43457 0 Loop time of 0.160255 on 1 procs for 383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.434494385 -235.434571044 -235.434571044 Force two-norm initial, final = 0.203201 3.74225e-06 Force max component initial, final = 0.20216 2.93447e-06 Final line search alpha, max atom move = 1 2.93447e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12408 | 0.12408 | 0.12408 | 0.0 | 77.43 Neigh | 0.0033045 | 0.0033045 | 0.0033045 | 0.0 | 2.06 Comm | 0.0072455 | 0.0072455 | 0.0072455 | 0.0 | 4.52 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.04 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.27 Other | | 0.02513 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1091930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091930 -235.40852 -235.40852 -58.5974 -125.73946 -17.175195 -32.877543 -235.40852 0 1092000 -235.40861 -235.40861 -0.75209946 -0.88151271 -0.98354997 -0.3912357 -235.40861 0 1092100 -235.40861 -235.40861 0.0021295728 -0.064505814 -0.14065932 0.21155385 -235.40861 0 1092200 -235.40861 -235.40861 0.039664966 -0.0022892799 0.038537587 0.082746591 -235.40861 0 1092300 -235.40861 -235.40861 -0.00013844768 0.00095626747 -0.0022322551 0.00086064459 -235.40861 0 1092400 -235.40861 -235.40861 0.00061061264 0.0050081797 0.001803724 -0.0049800657 -235.40861 0 1092500 -235.40861 -235.40861 0.00014418053 -3.7755259e-05 0.00013940437 0.00033089248 -235.40861 0 1092600 -235.40861 -235.40861 0.00014803719 -0.00077845102 0.00067648751 0.00054607508 -235.40861 0 1092640 -235.40861 -235.40861 -3.4820928e-07 -3.2048297e-05 3.6196261e-05 -5.192592e-06 -235.40861 0 Loop time of 0.303362 on 1 procs for 710 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 = -235.408517488 -235.408612375 -235.408612375 Force two-norm initial, final = 0.28109 4.18535e-07 Force max component initial, final = 0.269467 1.24719e-07 Final line search alpha, max atom move = 1 1.24719e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23486 | 0.23486 | 0.23486 | 0.0 | 77.42 Neigh | 0.0058744 | 0.0058744 | 0.0058744 | 0.0 | 1.94 Comm | 0.01334 | 0.01334 | 0.01334 | 0.0 | 4.40 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.25 Other | | 0.0484 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1092640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092640 -235.37574 -235.37574 -46.069982 -109.86736 -21.624879 -6.7177102 -235.37574 0 1092700 -235.37586 -235.37586 -1.9664114 -7.4079358 -4.269819 5.7785205 -235.37586 0 1092800 -235.37587 -235.37587 0.010569821 0.20102547 0.017764532 -0.18708054 -235.37587 0 1092900 -235.37587 -235.37587 0.023501392 0.037908192 0.0258741 0.006721882 -235.37587 0 1093000 -235.37587 -235.37587 -0.051455404 -0.05116899 -0.051404046 -0.051793177 -235.37587 0 1093025 -235.37587 -235.37587 0.0096605207 0.014672555 0.0062999387 0.0080090681 -235.37587 0 Loop time of 0.207086 on 1 procs for 385 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.375737169 -235.375872278 -235.375872278 Force two-norm initial, final = 0.241392 3.99266e-05 Force max component initial, final = 0.235421 3.14518e-05 Final line search alpha, max atom move = 1 3.14518e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12982 | 0.12982 | 0.12982 | 0.0 | 62.69 Neigh | 0.039028 | 0.039028 | 0.039028 | 0.0 | 18.85 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 5.24 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.04 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.20 Other | | 0.02689 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 148 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 : 1093025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093025 -235.34268 -235.34268 -0.21670909 -41.206462 -21.853955 62.41029 -235.34268 0 1093100 -235.34334 -235.34334 -1.9539071 -2.1870806 -1.929892 -1.7447488 -235.34334 0 1093200 -235.34334 -235.34334 0.06287949 0.1693652 -0.030468076 0.049741344 -235.34334 0 1093300 -235.34334 -235.34334 -0.1568307 -0.070003849 -0.14286539 -0.25762287 -235.34334 0 1093400 -235.34334 -235.34334 -3.565643e-05 -0.0011642372 0.0026685504 -0.0016112825 -235.34334 0 1093433 -235.34334 -235.34334 0.0022674326 0.0024997947 0.0029928248 0.0013096785 -235.34334 0 Loop time of 0.181686 on 1 procs for 408 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 = -235.342681222 -235.343342654 -235.343342654 Force two-norm initial, final = 0.175193 9.16796e-06 Force max component initial, final = 0.133718 6.4139e-06 Final line search alpha, max atom move = 1 6.4139e-06 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13001 | 0.13001 | 0.13001 | 0.0 | 71.56 Neigh | 0.014125 | 0.014125 | 0.014125 | 0.0 | 7.77 Comm | 0.0085475 | 0.0085475 | 0.0085475 | 0.0 | 4.70 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.04 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.24 Other | | 0.0285 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093433 -235.32099 -235.32099 75.694889 80.897202 -8.4646034 154.65207 -235.32099 0 1093500 -235.32291 -235.32291 -20.21707 -53.312419 -35.705638 28.366847 -235.32291 0 1093600 -235.32328 -235.32328 -7.7493902 -8.0427758 -7.9053668 -7.3000281 -235.32328 0 1093700 -235.32349 -235.32349 -1.6036345 -3.3027662 -3.4414982 1.9333608 -235.32349 0 1093800 -235.32353 -235.32353 -0.066131181 -0.084427847 -0.057757223 -0.056208473 -235.32353 0 1093900 -235.32353 -235.32353 -0.15566853 -0.32485576 0.10710834 -0.24925816 -235.32353 0 1094000 -235.32353 -235.32353 -0.25427682 -0.21558185 -0.20034208 -0.34690653 -235.32353 0 1094100 -235.32353 -235.32353 -0.018764736 -0.026277903 -0.010788242 -0.019228061 -235.32353 0 1094200 -235.32353 -235.32353 0.0014624484 -0.002087798 -0.0024226964 0.0088978395 -235.32353 0 1094300 -235.32353 -235.32353 0.00017117279 0.0007749919 0.001344011 -0.0016054845 -235.32353 0 1094400 -235.32353 -235.32353 -0.00018393955 -0.00042578761 -0.00034687257 0.00022084152 -235.32353 0 1094500 -235.32353 -235.32353 -0.00025275171 -0.00012208574 -0.00041267396 -0.00022349543 -235.32353 0 1094600 -235.32353 -235.32353 4.2864721e-05 8.4751431e-05 2.800897e-05 1.5833763e-05 -235.32353 0 1094700 -235.32353 -235.32353 7.8052107e-05 7.3907056e-05 6.5003703e-05 9.5245563e-05 -235.32353 0 1094800 -235.32353 -235.32353 2.3451484e-06 -8.033978e-06 6.0014049e-06 9.0680183e-06 -235.32353 0 1094814 -235.32353 -235.32353 -6.1543431e-06 -2.7109182e-06 -6.3905857e-06 -9.3615254e-06 -235.32353 0 Loop time of 0.705734 on 1 procs for 1381 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.320989944 -235.323531401 -235.323531401 Force two-norm initial, final = 0.384747 2.50366e-08 Force max component initial, final = 0.331363 2.00545e-08 Final line search alpha, max atom move = 1 2.00545e-08 Iterations, force evaluations = 1381 2761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44937 | 0.44937 | 0.44937 | 0.0 | 63.67 Neigh | 0.12723 | 0.12723 | 0.12723 | 0.0 | 18.03 Comm | 0.036548 | 0.036548 | 0.036548 | 0.0 | 5.18 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.04 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.20 Other | | 0.09088 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 476 Dangerous builds = 415 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094814 -235.31947 -235.31947 53.755272 73.601668 -7.5480891 95.212237 -235.31947 0 1094900 -235.32021 -235.32021 4.5816643 0.71053587 2.5830393 10.451418 -235.32021 0 1095000 -235.32023 -235.32023 0.013799567 -0.072312669 0.047112417 0.066598955 -235.32023 0 1095100 -235.32023 -235.32023 -0.18589676 -0.18312241 -0.086051141 -0.28851673 -235.32023 0 1095200 -235.32023 -235.32023 0.0093251457 0.028546552 -0.043378306 0.042807191 -235.32023 0 1095296 -235.32023 -235.32023 -4.8435097e-07 -5.1301089e-05 -1.2614157e-05 6.2462193e-05 -235.32023 0 Loop time of 0.223474 on 1 procs for 482 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319465796 -235.320227872 -235.320227872 Force two-norm initial, final = 0.263675 1.90395e-07 Force max component initial, final = 0.204064 1.33863e-07 Final line search alpha, max atom move = 1 1.33863e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15217 | 0.15217 | 0.15217 | 0.0 | 68.09 Neigh | 0.029654 | 0.029654 | 0.029654 | 0.0 | 13.27 Comm | 0.011051 | 0.011051 | 0.011051 | 0.0 | 4.95 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.22 Other | | 0.03005 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 110 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095296 -235.32174 -235.32174 -22.53217 -30.660737 6.0354629 -42.971238 -235.32174 0 1095300 -235.32176 -235.32176 2.9044124 2.870385 -4.9389366 10.781789 -235.32176 0 1095400 -235.32196 -235.32196 1.6649863 3.1611613 1.2609108 0.57288688 -235.32196 0 1095500 -235.32196 -235.32196 0.16883259 0.16700343 0.096436642 0.24305769 -235.32196 0 1095600 -235.32196 -235.32196 0.056995118 0.1165864 0.14826972 -0.093870776 -235.32196 0 1095700 -235.32196 -235.32196 0.0066660264 0.0059429908 0.013012636 0.0010424518 -235.32196 0 1095800 -235.32196 -235.32196 0.00078397986 0.00096049288 0.00052510405 0.00086634265 -235.32196 0 1095900 -235.32196 -235.32196 0.0002394642 0.00050332876 0.00026435038 -4.9286542e-05 -235.32196 0 1096000 -235.32196 -235.32196 3.3898414e-07 0.00060480062 -5.7111898e-05 -0.00054667177 -235.32196 0 1096002 -235.32196 -235.32196 6.4913486e-07 -7.1162077e-06 1.646352e-06 7.4172603e-06 -235.32196 0 Loop time of 0.296137 on 1 procs for 706 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.32174394 -235.321962649 -235.321962649 Force two-norm initial, final = 0.116534 2.17996e-07 Force max component initial, final = 0.0921122 6.11776e-08 Final line search alpha, max atom move = 0.5 3.05888e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2233 | 0.2233 | 0.2233 | 0.0 | 75.40 Neigh | 0.016125 | 0.016125 | 0.016125 | 0.0 | 5.45 Comm | 0.013097 | 0.013097 | 0.013097 | 0.0 | 4.42 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.05 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.24 Other | | 0.04277 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1096002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096002 -235.33532 -235.33532 -78.037094 -97.301947 18.941236 -155.75057 -235.33532 0 1096100 -235.33769 -235.33769 22.354865 33.115484 26.841803 7.1073071 -235.33769 0 1096200 -235.33784 -235.33784 -7.6367742 -7.4154644 -7.4740823 -8.020776 -235.33784 0 1096300 -235.3379 -235.3379 -2.4784567 -9.4428382 -5.3631247 7.3705928 -235.3379 0 1096400 -235.33809 -235.33809 15.674354 23.188553 17.076892 6.7576163 -235.33809 0 1096500 -235.33812 -235.33812 0.28399018 0.30449293 0.28295913 0.26451849 -235.33812 0 1096600 -235.33812 -235.33812 -0.03401513 0.08488024 -0.16212503 -0.024800598 -235.33812 0 1096700 -235.33812 -235.33812 -0.12633826 -0.17809359 0.041608159 -0.24252936 -235.33812 0 1096800 -235.33812 -235.33812 0.15251593 0.19249927 0.085257476 0.17979105 -235.33812 0 1096900 -235.33812 -235.33812 0.00049006389 0.003776342 -0.0049367422 0.0026305919 -235.33812 0 1097000 -235.33812 -235.33812 0.00015432251 0.00035744226 -0.00012462145 0.00023014672 -235.33812 0 1097100 -235.33812 -235.33812 1.8982188e-06 9.4953778e-06 -2.5939833e-06 -1.206738e-06 -235.33812 0 1097200 -235.33812 -235.33812 -1.9733741e-07 1.699913e-07 -1.0903425e-06 3.2833895e-07 -235.33812 0 1097300 -235.33812 -235.33812 1.6489747e-09 1.4440262e-08 1.3363854e-08 -2.2857192e-08 -235.33812 0 1097324 -235.33812 -235.33812 -9.9130528e-08 -1.055356e-07 -1.1797317e-07 -7.3882817e-08 -235.33812 0 Loop time of 0.742905 on 1 procs for 1322 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335321967 -235.3381244 -235.3381244 Force two-norm initial, final = 0.405506 4.29912e-10 Force max component initial, final = 0.333833 2.52555e-10 Final line search alpha, max atom move = 1 2.52555e-10 Iterations, force evaluations = 1322 2643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43963 | 0.43963 | 0.43963 | 0.0 | 59.18 Neigh | 0.17189 | 0.17189 | 0.17189 | 0.0 | 23.14 Comm | 0.040176 | 0.040176 | 0.040176 | 0.0 | 5.41 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.04 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.19 Other | | 0.0895 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 644 Dangerous builds = 559 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097324 -235.36814 -235.36814 -26.534762 0.055159839 17.695553 -97.355 -235.36814 0 1097400 -235.36898 -235.36898 28.544901 17.549896 23.535654 44.549153 -235.36898 0 1097500 -235.36915 -235.36915 -4.8219923 -6.2861234 -5.3771483 -2.8027053 -235.36915 0 1097600 -235.36923 -235.36923 2.3752067 1.2979504 2.0172848 3.810385 -235.36923 0 1097700 -235.36924 -235.36924 -0.16171375 -0.18297909 -0.13756727 -0.16459489 -235.36924 0 1097800 -235.36924 -235.36924 -0.03521674 0.12648208 -0.099534151 -0.13259815 -235.36924 0 1097900 -235.36924 -235.36924 0.00040173903 0.0040296487 0.0026583142 -0.0054827458 -235.36924 0 1098000 -235.36924 -235.36924 -3.375337e-06 4.4382506e-05 0.00021347597 -0.00026798449 -235.36924 0 1098031 -235.36924 -235.36924 -1.1861404e-06 5.0963699e-07 -1.5931159e-06 -2.4749424e-06 -235.36924 0 Loop time of 0.418991 on 1 procs for 707 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 = -235.368135312 -235.369235376 -235.369235376 Force two-norm initial, final = 0.222866 2.96968e-07 Force max component initial, final = 0.208605 7.04578e-08 Final line search alpha, max atom move = 0.5 3.52289e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24154 | 0.24154 | 0.24154 | 0.0 | 57.65 Neigh | 0.10331 | 0.10331 | 0.10331 | 0.0 | 24.66 Comm | 0.023699 | 0.023699 | 0.023699 | 0.0 | 5.66 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.19 Other | | 0.04951 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 392 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098031 -235.40252 -235.40252 36.876431 96.063159 21.223944 -6.6578084 -235.40252 0 1098100 -235.4027 -235.4027 0.011708329 0.031327663 -0.01219415 0.015991473 -235.4027 0 1098200 -235.4027 -235.4027 0.00066383684 0.00032019634 9.8216772e-05 0.0015730974 -235.4027 0 1098300 -235.4027 -235.4027 9.561835e-05 -3.0167641e-06 0.00051149407 -0.00022162225 -235.4027 0 1098400 -235.4027 -235.4027 3.4087726e-07 5.4991562e-07 5.2526203e-07 -5.254586e-08 -235.4027 0 1098500 -235.4027 -235.4027 2.1692858e-09 1.1191044e-09 2.9106799e-09 2.4780732e-09 -235.4027 0 1098547 -235.4027 -235.4027 -8.376723e-09 -4.194003e-08 2.1692257e-08 -4.8823959e-09 -235.4027 0 Loop time of 0.20803 on 1 procs for 516 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 = -235.402524981 -235.402701504 -235.402701504 Force two-norm initial, final = 0.213148 1.07087e-10 Force max component initial, final = 0.205819 8.98274e-11 Final line search alpha, max atom move = 1 8.98274e-11 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16361 | 0.16361 | 0.16361 | 0.0 | 78.65 Neigh | 0.0030901 | 0.0030901 | 0.0030901 | 0.0 | 1.49 Comm | 0.0090413 | 0.0090413 | 0.0090413 | 0.0 | 4.35 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.05 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.24 Other | | 0.03168 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098547 -235.43015 -235.43015 60.688972 128.07598 20.208722 33.782212 -235.43015 0 1098600 -235.43025 -235.43025 1.1969796 1.6009528 0.86997613 1.1200098 -235.43025 0 1098700 -235.43025 -235.43025 -0.13811725 -0.068377451 -0.16758153 -0.17839277 -235.43025 0 1098800 -235.43025 -235.43025 -0.035459269 -0.046258981 -0.057823707 -0.0022951171 -235.43025 0 1098900 -235.43025 -235.43025 -0.10222675 -0.12692079 -0.1419915 -0.037767983 -235.43025 0 1099000 -235.43025 -235.43025 0.0011009636 0.0012755112 0.0011183609 0.00090901877 -235.43025 0 1099100 -235.43025 -235.43025 -0.00025837754 -0.00026848958 -0.0002586175 -0.00024802553 -235.43025 0 1099200 -235.43025 -235.43025 1.9880482e-05 1.86619e-05 1.9507183e-05 2.1472365e-05 -235.43025 0 1099300 -235.43025 -235.43025 1.4258967e-07 2.1238169e-07 1.0475226e-07 1.1063505e-07 -235.43025 0 1099345 -235.43025 -235.43025 3.737991e-08 4.1266237e-08 2.9216162e-08 4.1657333e-08 -235.43025 0 Loop time of 0.320363 on 1 procs for 798 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 = -235.430151489 -235.430249031 -235.430249031 Force two-norm initial, final = 0.287263 1.40467e-10 Force max component initial, final = 0.274431 8.92842e-11 Final line search alpha, max atom move = 1 8.92842e-11 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25029 | 0.25029 | 0.25029 | 0.0 | 78.13 Neigh | 0.0051806 | 0.0051806 | 0.0051806 | 0.0 | 1.62 Comm | 0.014089 | 0.014089 | 0.014089 | 0.0 | 4.40 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.25 Other | | 0.04985 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 1099345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099345 -235.44913 -235.44913 41.743254 102.70755 6.1224562 16.399752 -235.44913 0 1099400 -235.4492 -235.4492 -0.22884368 -0.043793748 -0.43786568 -0.20487161 -235.4492 0 1099500 -235.4492 -235.4492 0.0018994837 0.043262988 -0.1265339 0.088969361 -235.4492 0 1099600 -235.4492 -235.4492 -0.012374745 0.044521709 2.6016443e-05 -0.08167196 -235.4492 0 1099700 -235.4492 -235.4492 -0.002496067 -0.0061745443 0.00036041483 -0.0016740715 -235.4492 0 1099800 -235.4492 -235.4492 -0.028431201 -0.029748555 -0.029412567 -0.026132481 -235.4492 0 1099900 -235.4492 -235.4492 -0.0033284079 -0.0081604113 0.00059223496 -0.0024170474 -235.4492 0 1100000 -235.4492 -235.4492 -0.0069147443 -0.00057397264 -0.018751337 -0.0014189234 -235.4492 0 1100100 -235.4492 -235.4492 2.4112834e-06 1.3066093e-05 -4.1954588e-06 -1.6367842e-06 -235.4492 0 1100118 -235.4492 -235.4492 2.4320828e-06 1.7772196e-05 -6.0646368e-05 5.017042e-05 -235.4492 0 Loop time of 0.315329 on 1 procs for 773 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.449128096 -235.449201489 -235.449201489 Force two-norm initial, final = 0.223499 1.74352e-07 Force max component initial, final = 0.220103 1.30015e-07 Final line search alpha, max atom move = 1 1.30015e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24788 | 0.24788 | 0.24788 | 0.0 | 78.61 Neigh | 0.0028172 | 0.0028172 | 0.0028172 | 0.0 | 0.89 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 4.39 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.06 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.25 Other | | 0.04981 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 1100118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100118 -235.46016 -235.46016 -1.6185923 48.725393 -15.25674 -38.324429 -235.46016 0 1100200 -235.46036 -235.46036 0.0030584986 -0.01983832 -0.056679151 0.085692966 -235.46036 0 1100300 -235.46036 -235.46036 0.081369426 0.055069923 0.23839505 -0.049356692 -235.46036 0 1100400 -235.46036 -235.46036 0.041313873 0.013675703 0.10712343 0.0031424818 -235.46036 0 1100500 -235.46036 -235.46036 -0.088048045 -0.06162339 -0.10391126 -0.098609489 -235.46036 0 1100600 -235.46036 -235.46036 0.00055513439 0.00055590664 -8.6230778e-05 0.0011957273 -235.46036 0 1100700 -235.46036 -235.46036 -6.4811684e-05 -7.7654167e-05 0.00010372816 -0.00022050904 -235.46036 0 1100800 -235.46036 -235.46036 2.1736524e-07 -2.2681419e-05 1.1949441e-05 1.1384073e-05 -235.46036 0 1100830 -235.46036 -235.46036 -5.058068e-08 -4.7703755e-08 -5.5387304e-08 -4.8650981e-08 -235.46036 0 Loop time of 0.298733 on 1 procs for 712 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.460158166 -235.460360158 -235.460360158 Force two-norm initial, final = 0.139501 8.9779e-10 Force max component initial, final = 0.104429 1.82589e-10 Final line search alpha, max atom move = 0.5 9.12947e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22983 | 0.22983 | 0.22983 | 0.0 | 76.94 Neigh | 0.008599 | 0.008599 | 0.008599 | 0.0 | 2.88 Comm | 0.013322 | 0.013322 | 0.013322 | 0.0 | 4.46 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.25 Other | | 0.04609 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100830 -235.466 -235.466 -52.564654 -8.4769094 -43.601848 -105.6152 -235.466 0 1100900 -235.46657 -235.46657 25.786794 13.277189 14.724949 49.358245 -235.46657 0 1101000 -235.46683 -235.46683 -1.6072588 2.6629262 -3.0081322 -4.4765704 -235.46683 0 1101100 -235.46683 -235.46683 -0.03154326 -0.032912797 -0.016329521 -0.04538746 -235.46683 0 1101200 -235.46683 -235.46683 0.011123089 0.015137322 0.010653513 0.0075784336 -235.46683 0 1101300 -235.46683 -235.46683 0.001248755 0.0031594393 -0.0016516004 0.002238426 -235.46683 0 1101400 -235.46683 -235.46683 0.00023660913 0.00090112948 -0.00018422144 -7.080661e-06 -235.46683 0 1101500 -235.46683 -235.46683 0.0024027307 0.0010050686 0.0027514019 0.0034517217 -235.46683 0 1101579 -235.46683 -235.46683 0.00019338657 0.00016973635 0.0001705253 0.00023989805 -235.46683 0 Loop time of 0.369832 on 1 procs for 749 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466002475 -235.466831154 -235.466831154 Force two-norm initial, final = 0.250848 7.33095e-07 Force max component initial, final = 0.226359 5.14288e-07 Final line search alpha, max atom move = 1 5.14288e-07 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24323 | 0.24323 | 0.24323 | 0.0 | 65.77 Neigh | 0.057567 | 0.057567 | 0.057567 | 0.0 | 15.57 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 5.08 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.22 Other | | 0.0493 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 222 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101579 -235.46924 -235.46924 -61.490409 -19.938179 -59.198303 -105.33475 -235.46924 0 1101600 -235.46984 -235.46984 3.1299695 -5.5026659 14.944949 -0.052374886 -235.46984 0 1101700 -235.46988 -235.46988 -12.615719 -11.327735 -15.616935 -10.902487 -235.46988 0 1101800 -235.46988 -235.46988 0.0072906467 -0.028223449 0.030101098 0.019994292 -235.46988 0 1101900 -235.46988 -235.46988 0.00072448735 -0.0028726002 0.00067849407 0.0043675682 -235.46988 0 1101954 -235.46988 -235.46988 -7.669307e-06 -5.9245436e-06 -9.5509978e-06 -7.5323796e-06 -235.46988 0 Loop time of 0.159659 on 1 procs for 375 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.469240145 -235.469882995 -235.469882995 Force two-norm initial, final = 0.266398 1.93542e-07 Force max component initial, final = 0.225735 6.15113e-08 Final line search alpha, max atom move = 0.5 3.07557e-08 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11457 | 0.11457 | 0.11457 | 0.0 | 71.76 Neigh | 0.014189 | 0.014189 | 0.014189 | 0.0 | 8.89 Comm | 0.0074723 | 0.0074723 | 0.0074723 | 0.0 | 4.68 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.24 Other | | 0.02298 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101954 -235.46387 -235.46387 -14.143317 11.592186 -60.385165 6.3630284 -235.46387 0 1102000 -235.46394 -235.46394 -0.0030553937 0.0018670543 -0.012384139 0.0013509036 -235.46394 0 1102100 -235.46394 -235.46394 -0.00026983494 -0.0003091281 -0.00017718883 -0.00032318791 -235.46394 0 1102200 -235.46394 -235.46394 -0.00014861263 -0.00021429208 -9.8272737e-05 -0.00013327307 -235.46394 0 1102300 -235.46394 -235.46394 -3.1858025e-05 -2.6593727e-05 -4.3561158e-05 -2.5419189e-05 -235.46394 0 1102384 -235.46394 -235.46394 2.0898987e-07 2.471654e-07 -4.57951e-07 8.3775521e-07 -235.46394 0 Loop time of 0.160671 on 1 procs for 430 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.463874243 -235.463940485 -235.463940485 Force two-norm initial, final = 0.133236 2.17633e-09 Force max component initial, final = 0.129391 1.79485e-09 Final line search alpha, max atom move = 1 1.79485e-09 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12282 | 0.12282 | 0.12282 | 0.0 | 76.44 Neigh | 0.0061071 | 0.0061071 | 0.0061071 | 0.0 | 3.80 Comm | 0.0072329 | 0.0072329 | 0.0072329 | 0.0 | 4.50 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.24 Other | | 0.02406 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102384 -235.44423 -235.44423 38.305001 34.716855 -47.690656 127.8888 -235.44423 0 1102400 -235.44535 -235.44535 -1.5977936 1.0454073 -2.5098605 -3.3289277 -235.44535 0 1102500 -235.44544 -235.44544 -1.6446351 -0.50099537 -1.7402529 -2.6926569 -235.44544 0 1102600 -235.44544 -235.44544 0.0021067678 0.12460482 0.16415141 -0.28243593 -235.44544 0 1102700 -235.44544 -235.44544 -0.0081286023 -0.03774007 0.040312928 -0.026958665 -235.44544 0 1102800 -235.44544 -235.44544 1.4637405e-05 -7.7211291e-05 -0.00039705614 0.00051817964 -235.44544 0 1102900 -235.44544 -235.44544 1.6602507e-05 6.6789714e-06 2.2220084e-05 2.0908465e-05 -235.44544 0 1102973 -235.44544 -235.44544 -5.0370372e-07 -5.6488342e-07 -2.8038008e-07 -6.6584767e-07 -235.44544 0 Loop time of 0.268773 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 = -235.444225912 -235.445442078 -235.445442078 Force two-norm initial, final = 0.310945 2.30486e-09 Force max component initial, final = 0.274024 1.42613e-09 Final line search alpha, max atom move = 1 1.42613e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19764 | 0.19764 | 0.19764 | 0.0 | 73.53 Neigh | 0.017066 | 0.017066 | 0.017066 | 0.0 | 6.35 Comm | 0.012673 | 0.012673 | 0.012673 | 0.0 | 4.72 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.24 Other | | 0.04065 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102973 -235.41333 -235.41333 86.521882 56.331977 -21.719398 224.95307 -235.41333 0 1103000 -235.41592 -235.41592 -13.69828 -19.523779 -12.971358 -8.599703 -235.41592 0 1103100 -235.41603 -235.41603 -2.157996 -2.0329275 -1.4452732 -2.9957873 -235.41603 0 1103200 -235.41604 -235.41604 0.10448871 0.074471113 0.73188026 -0.49288524 -235.41604 0 1103300 -235.41604 -235.41604 -0.03470378 0.09445083 -0.23134626 0.032784088 -235.41604 0 1103400 -235.41604 -235.41604 -0.0090586876 0.014749975 -0.014280008 -0.027646029 -235.41604 0 1103500 -235.41604 -235.41604 -0.0098597554 -0.0042843617 -0.013175869 -0.012119036 -235.41604 0 1103600 -235.41604 -235.41604 -0.0066246349 -0.028006956 0.0081898822 -5.6830294e-05 -235.41604 0 1103700 -235.41604 -235.41604 0.0015152451 0.0018473376 0.0012801977 0.0014182002 -235.41604 0 1103738 -235.41604 -235.41604 9.7204373e-06 1.5933076e-05 5.7964738e-06 7.4317619e-06 -235.41604 0 Loop time of 0.336332 on 1 procs for 765 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 = -235.413333508 -235.416037363 -235.416037363 Force two-norm initial, final = 0.51244 2.86125e-07 Force max component initial, final = 0.482018 6.01011e-08 Final line search alpha, max atom move = 1 6.01011e-08 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2387 | 0.2387 | 0.2387 | 0.0 | 70.97 Neigh | 0.032061 | 0.032061 | 0.032061 | 0.0 | 9.53 Comm | 0.01624 | 0.01624 | 0.01624 | 0.0 | 4.83 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.05 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.22 Other | | 0.04841 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 131 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 : 1103738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103738 -235.37419 -235.37419 131.16405 80.65602 20.387102 292.44903 -235.37419 0 1103800 -235.37755 -235.37755 -46.197113 -27.899764 -61.345687 -49.345889 -235.37755 0 1103900 -235.37763 -235.37763 -0.50752173 -2.9805911 0.75864777 0.69937818 -235.37763 0 1104000 -235.37763 -235.37763 0.031287834 0.046297359 0.013625197 0.033940946 -235.37763 0 1104100 -235.37763 -235.37763 0.032206028 -0.056726771 0.10022655 0.053118305 -235.37763 0 1104200 -235.37763 -235.37763 0.0014891217 0.0088923858 -0.0050994518 0.00067443118 -235.37763 0 1104300 -235.37763 -235.37763 0.0035118806 -0.016030355 0.0074282473 0.019137749 -235.37763 0 1104381 -235.37763 -235.37763 -0.0042022331 -0.004220267 -0.0067719851 -0.0016144473 -235.37763 0 Loop time of 0.309755 on 1 procs for 643 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 = -235.374189168 -235.377627799 -235.377627799 Force two-norm initial, final = 0.6651 2.47953e-05 Force max component initial, final = 0.626721 1.45208e-05 Final line search alpha, max atom move = 1 1.45208e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21515 | 0.21515 | 0.21515 | 0.0 | 69.46 Neigh | 0.033757 | 0.033757 | 0.033757 | 0.0 | 10.90 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 4.89 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.04 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.24 Other | | 0.04485 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 130 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104381 -235.32784 -235.32784 165.41036 72.842902 77.695948 345.69222 -235.32784 0 1104400 -235.33133 -235.33133 5.4260333 7.077991 4.8583575 4.3417514 -235.33133 0 1104500 -235.33162 -235.33162 -3.2694013 -5.7473891 -4.9737271 0.91291217 -235.33162 0 1104600 -235.33164 -235.33164 0.016561743 0.068031901 0.13942732 -0.15777399 -235.33164 0 1104700 -235.33164 -235.33164 0.099572401 0.33063677 0.017538832 -0.049458402 -235.33164 0 1104761 -235.33164 -235.33164 0.035593459 0.054506889 0.036378591 0.015894896 -235.33164 0 Loop time of 0.197473 on 1 procs for 380 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.327841561 -235.331643213 -235.331643213 Force two-norm initial, final = 0.787733 0.000146805 Force max component initial, final = 0.740998 0.000116903 Final line search alpha, max atom move = 1 0.000116903 Iterations, force evaluations = 380 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1246 | 0.1246 | 0.1246 | 0.0 | 63.10 Neigh | 0.036191 | 0.036191 | 0.036191 | 0.0 | 18.33 Comm | 0.010437 | 0.010437 | 0.010437 | 0.0 | 5.29 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.20 Other | | 0.02579 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 144 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104761 -235.27623 -235.27623 203.17853 76.961716 124.07489 408.499 -235.27623 0 1104800 -235.28101 -235.28101 -7.6007995 -6.4857011 -5.9173246 -10.399373 -235.28101 0 1104900 -235.28108 -235.28108 -2.8682825 -5.1007202 -6.5761286 3.0720013 -235.28108 0 1105000 -235.28113 -235.28113 3.1822248 3.8149975 4.2683721 1.4633047 -235.28113 0 1105100 -235.28117 -235.28117 -5.7303593 -5.6236197 -5.6620255 -5.9054325 -235.28117 0 1105200 -235.28139 -235.28139 -0.66857421 -0.52005058 -0.47341312 -1.0122589 -235.28139 0 1105300 -235.28141 -235.28141 0.052488406 -0.27307928 0.17090207 0.25964244 -235.28141 0 1105400 -235.28141 -235.28141 0.13668205 0.17652586 0.094478833 0.13904147 -235.28141 0 1105500 -235.28141 -235.28141 0.0045508941 0.00474766 0.0046147169 0.0042903053 -235.28141 0 1105579 -235.28141 -235.28141 -2.1698717e-07 -6.8021925e-06 1.7526099e-07 5.9759699e-06 -235.28141 0 Loop time of 0.531758 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.276226599 -235.281413807 -235.281413807 Force two-norm initial, final = 0.943693 9.26979e-08 Force max component initial, final = 0.875892 2.34816e-08 Final line search alpha, max atom move = 1 2.34816e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27482 | 0.27482 | 0.27482 | 0.0 | 51.68 Neigh | 0.16662 | 0.16662 | 0.16662 | 0.0 | 31.33 Comm | 0.031017 | 0.031017 | 0.031017 | 0.0 | 5.83 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.08 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.17 Other | | 0.05797 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 659 Dangerous builds = 577 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105579 -235.22869 -235.22869 259.05959 110.49191 174.06262 492.62424 -235.22869 0 1105600 -235.23521 -235.23521 -20.077615 -27.722174 -27.878521 -4.63215 -235.23521 0 1105700 -235.23625 -235.23625 -9.3026148 -12.244818 -13.15266 -2.5103667 -235.23625 0 1105800 -235.23631 -235.23631 -2.4462185 -0.36204173 0.17389315 -7.1505069 -235.23631 0 1105900 -235.23635 -235.23635 7.7622954 6.1484036 5.8072143 11.331268 -235.23635 0 1106000 -235.23639 -235.23639 -6.3682182 -7.5924259 -8.0042317 -3.5079972 -235.23639 0 1106100 -235.23667 -235.23667 -0.5117228 -1.3026389 -1.4377365 1.205207 -235.23667 0 1106200 -235.23672 -235.23672 -1.668629 -1.4219842 -2.407807 -1.1760957 -235.23672 0 1106300 -235.23672 -235.23672 -0.1348364 -0.17825816 -0.10949925 -0.11675179 -235.23672 0 1106400 -235.23672 -235.23672 0.076814301 0.087942379 0.10985834 0.032642185 -235.23672 0 1106444 -235.23672 -235.23672 0.00026743976 0.00083037243 -0.00083652527 0.00080847212 -235.23672 0 Loop time of 0.613958 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 = -235.228693832 -235.236716237 -235.236716237 Force two-norm initial, final = 1.16115 6.53637e-06 Force max component initial, final = 1.05668 1.79498e-06 Final line search alpha, max atom move = 1 1.79498e-06 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28462 | 0.28462 | 0.28462 | 0.0 | 46.36 Neigh | 0.2301 | 0.2301 | 0.2301 | 0.0 | 37.48 Comm | 0.037757 | 0.037757 | 0.037757 | 0.0 | 6.15 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.15 Other | | 0.06037 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 914 Dangerous builds = 846 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106444 -235.19899 -235.19899 297.35563 158.5843 206.46379 527.0188 -235.19899 0 1106500 -235.20667 -235.20667 53.12361 49.556755 23.866737 85.947339 -235.20667 0 1106600 -235.20694 -235.20694 -10.164815 -9.5703229 -3.1439716 -17.780152 -235.20694 0 1106700 -235.20698 -235.20698 -0.097858461 -0.099531342 0.017593525 -0.21163757 -235.20698 0 1106800 -235.20698 -235.20698 0.04308752 0.028656488 -0.094234188 0.19484026 -235.20698 0 1106900 -235.20698 -235.20698 0.0037891324 0.010887871 0.010266834 -0.009787308 -235.20698 0 1106920 -235.20698 -235.20698 0.014955299 0.011635528 0.015805985 0.017424385 -235.20698 0 Loop time of 0.241305 on 1 procs for 476 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 = -235.198989358 -235.206983513 -235.206983513 Force two-norm initial, final = 1.27589 5.81317e-05 Force max component initial, final = 1.13104 3.7386e-05 Final line search alpha, max atom move = 1 3.7386e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15097 | 0.15097 | 0.15097 | 0.0 | 62.56 Neigh | 0.046595 | 0.046595 | 0.046595 | 0.0 | 19.31 Comm | 0.012748 | 0.012748 | 0.012748 | 0.0 | 5.28 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.20 Other | | 0.03042 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 184 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 : 1106920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106920 -235.18529 -235.18529 328.8256 213.92158 229.50082 543.05439 -235.18529 0 1107000 -235.19261 -235.19261 -15.43982 -14.890041 -15.013097 -16.416321 -235.19261 0 1107100 -235.19329 -235.19329 -24.884222 -19.808756 -27.085186 -27.758723 -235.19329 0 1107200 -235.19339 -235.19339 1.3964872 1.2717799 1.5338088 1.3838728 -235.19339 0 1107300 -235.19341 -235.19341 0.37491763 0.37461707 0.1647244 0.58541142 -235.19341 0 1107400 -235.19341 -235.19341 0.01130471 0.041239333 -0.001829672 -0.0054955313 -235.19341 0 1107500 -235.19341 -235.19341 0.05975548 0.09774602 0.03809644 0.04342398 -235.19341 0 1107600 -235.19341 -235.19341 0.0030347139 -0.0031132882 0.019347589 -0.0071301593 -235.19341 0 1107700 -235.19341 -235.19341 -0.00054564583 -0.00046121173 -0.00061532955 -0.00056039622 -235.19341 0 1107800 -235.19341 -235.19341 -0.00047870087 -0.00050978011 -0.00049351615 -0.00043280635 -235.19341 0 1107900 -235.19341 -235.19341 -3.3771126e-08 -1.2299534e-06 -9.7918306e-07 2.1078231e-06 -235.19341 0 1107970 -235.19341 -235.19341 -6.7105617e-07 -6.7957723e-07 -6.7546154e-07 -6.5812975e-07 -235.19341 0 Loop time of 0.532282 on 1 procs for 1050 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 = -235.185294358 -235.193408016 -235.193408016 Force two-norm initial, final = 1.35929 2.49969e-09 Force max component initial, final = 1.16606 1.46006e-09 Final line search alpha, max atom move = 1 1.46006e-09 Iterations, force evaluations = 1050 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3394 | 0.3394 | 0.3394 | 0.0 | 63.76 Neigh | 0.094976 | 0.094976 | 0.094976 | 0.0 | 17.84 Comm | 0.027745 | 0.027745 | 0.027745 | 0.0 | 5.21 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.04 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.20 Other | | 0.06888 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 374 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107970 -235.19498 -235.19498 -88.112705 -73.662399 -55.677879 -134.99784 -235.19498 0 1108000 -235.19516 -235.19516 -17.549395 -15.925247 -16.006482 -20.716457 -235.19516 0 1108100 -235.19537 -235.19537 -4.0749371 -9.7614155 -9.7761434 7.3127477 -235.19537 0 1108200 -235.19543 -235.19543 4.1276073 5.6072288 5.6412849 1.1343082 -235.19543 0 1108300 -235.1955 -235.1955 -1.2275273 2.6392493 2.2634908 -8.585322 -235.1955 0 1108400 -235.19551 -235.19551 -0.024361354 -0.15453639 -0.13078722 0.21223955 -235.19551 0 1108500 -235.19551 -235.19551 -0.027906435 -0.045049209 -0.073669681 0.034999585 -235.19551 0 1108600 -235.19551 -235.19551 -0.00074465292 0.0032506501 -0.0022509333 -0.0032336755 -235.19551 0 1108676 -235.19551 -235.19551 2.8800086e-07 -2.9383439e-06 1.2439181e-05 -8.6368348e-06 -235.19551 0 Loop time of 0.47315 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194982015 -235.195507705 -235.195507705 Force two-norm initial, final = 0.354063 3.9533e-07 Force max component initial, final = 0.290023 1.2646e-07 Final line search alpha, max atom move = 0.5 6.32299e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2337 | 0.2337 | 0.2337 | 0.0 | 49.39 Neigh | 0.16129 | 0.16129 | 0.16129 | 0.0 | 34.09 Comm | 0.028402 | 0.028402 | 0.028402 | 0.0 | 6.00 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.16 Other | | 0.04888 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 626 Dangerous builds = 608 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108676 -235.18717 -235.18717 329.07651 239.90911 235.42588 511.89454 -235.18717 0 1108700 -235.19243 -235.19243 -14.63252 -2.1630732 -18.586985 -23.147501 -235.19243 0 1108800 -235.19295 -235.19295 -7.8468663 -8.0436475 -7.2108399 -8.2861114 -235.19295 0 1108900 -235.19298 -235.19298 -0.014510046 0.27167899 -0.037116037 -0.27809309 -235.19298 0 1109000 -235.19298 -235.19298 -0.030670331 -0.17028549 0.029639597 0.048634902 -235.19298 0 1109100 -235.19298 -235.19298 -0.00083416046 0.0011057122 0.00064261525 -0.0042508089 -235.19298 0 1109200 -235.19298 -235.19298 0.00015828179 0.00054660847 -0.0003401026 0.0002683395 -235.19298 0 1109300 -235.19298 -235.19298 -7.6948573e-05 -2.0846869e-05 -0.00014656298 -6.3435871e-05 -235.19298 0 1109383 -235.19298 -235.19298 -5.7830618e-07 -5.2717004e-07 -5.503752e-07 -6.573733e-07 -235.19298 0 Loop time of 0.381547 on 1 procs for 707 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.187165604 -235.192980776 -235.192980776 Force two-norm initial, final = 1.32562 1.81414e-08 Force max component initial, final = 1.09958 4.5066e-09 Final line search alpha, max atom move = 0.5 2.2533e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28373 | 0.28373 | 0.28373 | 0.0 | 74.36 Neigh | 0.036334 | 0.036334 | 0.036334 | 0.0 | 9.52 Comm | 0.015673 | 0.015673 | 0.015673 | 0.0 | 4.11 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.04 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.20 Other | | 0.04492 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 149 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 : 1109383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109383 -235.1934 -235.1934 260.51022 197.12278 216.75496 367.6529 -235.1934 0 1109400 -235.19423 -235.19423 -60.16684 -84.042113 -85.156742 -11.301664 -235.19423 0 1109500 -235.19526 -235.19526 -7.5946499 -7.3588191 -7.3605218 -8.0646086 -235.19526 0 1109600 -235.19531 -235.19531 -2.5714566 -5.9793549 -6.0442997 4.3092847 -235.19531 0 1109700 -235.19544 -235.19544 -0.60309646 -0.23309426 -0.22299522 -1.3531999 -235.19544 0 1109800 -235.1955 -235.1955 -0.034683944 -0.65169829 -0.092489617 0.64013607 -235.1955 0 1109900 -235.1955 -235.1955 -0.00080076222 0.31513835 -0.1579177 -0.15962293 -235.1955 0 1110000 -235.1955 -235.1955 0.019133071 -0.040963616 0.175476 -0.077113172 -235.1955 0 1110100 -235.1955 -235.1955 -0.00073084991 -0.017105152 0.0063926578 0.008519944 -235.1955 0 1110200 -235.1955 -235.1955 -1.8000255e-05 -0.00014863965 0.00053880928 -0.0004441704 -235.1955 0 1110222 -235.1955 -235.1955 -6.1577502e-05 -5.2119374e-05 -6.528015e-05 -6.7332983e-05 -235.1955 0 Loop time of 0.520304 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 = -235.193401656 -235.195502413 -235.195502413 Force two-norm initial, final = 1.01478 2.32423e-07 Force max component initial, final = 0.790097 1.44712e-07 Final line search alpha, max atom move = 1 1.44712e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26444 | 0.26444 | 0.26444 | 0.0 | 50.82 Neigh | 0.1675 | 0.1675 | 0.1675 | 0.0 | 32.19 Comm | 0.031162 | 0.031162 | 0.031162 | 0.0 | 5.99 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.04 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.18 Other | | 0.05607 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 648 Dangerous builds = 616 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110222 -235.19683 -235.19683 242.75599 190.86524 202.54157 334.86115 -235.19683 0 1110300 -235.19832 -235.19832 5.6630846 4.498665 4.4837126 8.0068762 -235.19832 0 1110400 -235.19846 -235.19846 -0.7850595 -3.7691248 -0.85138869 2.265335 -235.19846 0 1110500 -235.19847 -235.19847 0.2681865 -0.20868823 0.30651817 0.70672957 -235.19847 0 1110600 -235.19847 -235.19847 0.12949621 0.21610462 0.18574581 -0.013361803 -235.19847 0 1110700 -235.19847 -235.19847 0.05554971 0.12794679 0.13708437 -0.098382029 -235.19847 0 1110800 -235.19847 -235.19847 0.014506479 -0.0003492411 0.022920767 0.020947909 -235.19847 0 1110900 -235.19847 -235.19847 0.01718088 0.025581519 0.033804816 -0.0078436942 -235.19847 0 1110983 -235.19847 -235.19847 0.016471697 0.0044552774 0.017292556 0.027667259 -235.19847 0 Loop time of 0.353925 on 1 procs for 761 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196826857 -235.198471332 -235.198471332 Force two-norm initial, final = 0.939935 7.13917e-05 Force max component initial, final = 0.719876 5.94853e-05 Final line search alpha, max atom move = 1 5.94853e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22783 | 0.22783 | 0.22783 | 0.0 | 64.37 Neigh | 0.060431 | 0.060431 | 0.060431 | 0.0 | 17.07 Comm | 0.018296 | 0.018296 | 0.018296 | 0.0 | 5.17 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.04 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.22 Other | | 0.04643 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 228 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 : 1110983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110983 -235.20022 -235.20022 208.37192 168.8832 173.41913 282.81343 -235.20022 0 1111000 -235.20097 -235.20097 -18.966318 -23.804944 -23.804305 -9.2897059 -235.20097 0 1111100 -235.20133 -235.20133 -0.80367511 -0.17129497 -1.8489275 -0.39080286 -235.20133 0 1111200 -235.20135 -235.20135 0.00014433937 0.40945886 -0.0093826344 -0.3996432 -235.20135 0 1111300 -235.20135 -235.20135 -0.52182969 -0.56514259 -0.46840886 -0.53193762 -235.20135 0 1111400 -235.20135 -235.20135 0.0021730461 0.014244007 -0.045256401 0.037531532 -235.20135 0 1111500 -235.20135 -235.20135 0.011959693 0.013967432 0.0053892405 0.016522407 -235.20135 0 1111600 -235.20135 -235.20135 0.0089759754 0.018106669 0.020162263 -0.011341006 -235.20135 0 1111675 -235.20135 -235.20135 0.01580775 0.016610487 0.025099803 0.0057129597 -235.20135 0 Loop time of 0.337116 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200220067 -235.201349157 -235.201349157 Force two-norm initial, final = 0.803741 7.20852e-05 Force max component initial, final = 0.60818 5.39864e-05 Final line search alpha, max atom move = 1 5.39864e-05 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22475 | 0.22475 | 0.22475 | 0.0 | 66.67 Neigh | 0.048587 | 0.048587 | 0.048587 | 0.0 | 14.41 Comm | 0.016902 | 0.016902 | 0.016902 | 0.0 | 5.01 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.24 Other | | 0.04594 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 178 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111675 -235.2029 -235.2029 150.85818 124.35042 124.90198 203.32213 -235.2029 0 1111700 -235.20331 -235.20331 11.274614 -1.4460413 -1.3615703 36.631453 -235.20331 0 1111800 -235.20346 -235.20346 -0.15539419 0.74967671 -0.2573496 -0.95850969 -235.20346 0 1111900 -235.20347 -235.20347 -0.0019898465 0.0165912 0.010316836 -0.032877575 -235.20347 0 1112000 -235.20347 -235.20347 -0.016660103 0.0014175975 -0.058356727 0.0069588214 -235.20347 0 1112100 -235.20347 -235.20347 -0.0026960464 -0.002920379 -0.0044773191 -0.00069044109 -235.20347 0 1112200 -235.20347 -235.20347 0.0045994004 0.0021539676 0.006931634 0.0047125996 -235.20347 0 1112300 -235.20347 -235.20347 5.7065825e-05 -0.00037538766 0.00027344298 0.00027314215 -235.20347 0 1112400 -235.20347 -235.20347 3.7907421e-06 2.6084234e-06 6.7791589e-06 1.9846441e-06 -235.20347 0 1112443 -235.20347 -235.20347 2.0438078e-08 4.4127507e-08 2.0342798e-08 -3.1560697e-09 -235.20347 0 Loop time of 0.384337 on 1 procs for 768 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.202897354 -235.203468959 -235.203468959 Force two-norm initial, final = 0.581088 2.19239e-10 Force max component initial, final = 0.437356 9.49348e-11 Final line search alpha, max atom move = 0.5 4.74674e-11 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28138 | 0.28138 | 0.28138 | 0.0 | 73.21 Neigh | 0.038948 | 0.038948 | 0.038948 | 0.0 | 10.13 Comm | 0.016325 | 0.016325 | 0.016325 | 0.0 | 4.25 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.20 Other | | 0.04675 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 158 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 : 1112443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112443 -235.20443 -235.20443 78.475228 64.325132 65.871739 105.22881 -235.20443 0 1112500 -235.20458 -235.20458 -0.5731366 -1.0093666 0.47942105 -1.1894642 -235.20458 0 1112600 -235.20458 -235.20458 -0.20010433 -0.0030290064 -0.46151209 -0.13577191 -235.20458 0 1112700 -235.20458 -235.20458 -0.050866366 -0.17390563 -0.035264798 0.056571324 -235.20458 0 1112800 -235.20458 -235.20458 0.017390153 -0.025654327 0.23606985 -0.15824506 -235.20458 0 1112900 -235.20458 -235.20458 -0.0039890077 -0.010996316 -0.00025235357 -0.00071835332 -235.20458 0 1113000 -235.20458 -235.20458 0.0021099102 -0.01137223 -0.0054208114 0.023122772 -235.20458 0 1113100 -235.20458 -235.20458 -0.00015046444 0.00022324541 -0.00078852013 0.00011388139 -235.20458 0 1113200 -235.20458 -235.20458 -1.8076544e-07 2.3837125e-06 -2.5556234e-06 -3.7038545e-07 -235.20458 0 1113209 -235.20458 -235.20458 1.3600963e-05 6.5075195e-06 -2.9520706e-06 3.724744e-05 -235.20458 0 Loop time of 0.298639 on 1 procs for 766 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204434548 -235.204580297 -235.204580297 Force two-norm initial, final = 0.301936 8.21945e-08 Force max component initial, final = 0.226397 8.01408e-08 Final line search alpha, max atom move = 1 8.01408e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2279 | 0.2279 | 0.2279 | 0.0 | 76.31 Neigh | 0.01126 | 0.01126 | 0.01126 | 0.0 | 3.77 Comm | 0.013502 | 0.013502 | 0.013502 | 0.0 | 4.52 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.05 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.24 Other | | 0.0451 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 46 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 : 1113209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113209 -235.20465 -235.20465 4.661604 3.709823 4.0378437 6.2371454 -235.20465 0 1113300 -235.20465 -235.20465 0.040514487 -0.014943772 0.12850976 0.0079774697 -235.20465 0 1113400 -235.20465 -235.20465 0.072716799 0.092776102 0.079352866 0.046021429 -235.20465 0 1113500 -235.20465 -235.20465 0.031330043 0.031225197 0.016699313 0.046065619 -235.20465 0 1113600 -235.20465 -235.20465 0.0034077547 0.0036252743 0.0033520168 0.003245973 -235.20465 0 1113623 -235.20465 -235.20465 -0.00010763041 0.00055932496 -0.00055421213 -0.00032800405 -235.20465 0 Loop time of 0.151218 on 1 procs for 414 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204647727 -235.204648205 -235.204648205 Force two-norm initial, final = 0.0179269 2.15175e-06 Force max component initial, final = 0.0134204 1.2035e-06 Final line search alpha, max atom move = 1 1.2035e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12054 | 0.12054 | 0.12054 | 0.0 | 79.71 Neigh | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.38 Comm | 0.0065403 | 0.0065403 | 0.0065403 | 0.0 | 4.33 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.05 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.25 Other | | 0.02312 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 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 : 1113623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113623 -235.20358 -235.20358 -68.612789 -56.457272 -58.16842 -91.212675 -235.20358 0 1113700 -235.20368 -235.20368 0.9393887 1.1261935 1.6675134 0.024459129 -235.20368 0 1113800 -235.20369 -235.20369 -0.046025286 -0.014455552 -0.1675384 0.043918092 -235.20369 0 1113900 -235.20369 -235.20369 -0.093863752 -0.14546005 -0.18270953 0.046578322 -235.20369 0 1114000 -235.20369 -235.20369 0.034910445 0.078396711 0.027225515 -0.00089088959 -235.20369 0 1114100 -235.20369 -235.20369 0.0031157954 -0.0058758337 0.0049869028 0.010236317 -235.20369 0 1114200 -235.20369 -235.20369 -0.00066343125 -0.0007970166 -0.00088159611 -0.00031168103 -235.20369 0 1114214 -235.20369 -235.20369 0.00016477766 0.00059011141 0.00011605715 -0.00021183558 -235.20369 0 Loop time of 0.256184 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203579233 -235.203685918 -235.203685918 Force two-norm initial, final = 0.263483 1.41495e-06 Force max component initial, final = 0.196262 1.26965e-06 Final line search alpha, max atom move = 1 1.26965e-06 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1934 | 0.1934 | 0.1934 | 0.0 | 75.49 Neigh | 0.012602 | 0.012602 | 0.012602 | 0.0 | 4.92 Comm | 0.01146 | 0.01146 | 0.01146 | 0.0 | 4.47 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.05 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.25 Other | | 0.03797 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114214 -235.2012 -235.2012 -147.10629 -123.34461 -123.39339 -194.58085 -235.2012 0 1114300 -235.20169 -235.20169 -1.4388436 -1.4726629 -0.77881534 -2.0650524 -235.20169 0 1114400 -235.2017 -235.2017 0.21308597 0.15977617 0.25370614 0.2257756 -235.2017 0 1114500 -235.2017 -235.2017 -0.013005811 -0.0789878 -0.051746299 0.091716665 -235.2017 0 1114600 -235.2017 -235.2017 0.001236551 0.0077128751 -0.019975824 0.015972602 -235.2017 0 1114700 -235.2017 -235.2017 0.00082117347 -0.011974876 0.0089277232 0.0055106734 -235.2017 0 1114800 -235.2017 -235.2017 9.3723377e-05 -0.00023296837 0.00016490193 0.00034923657 -235.2017 0 1114817 -235.2017 -235.2017 -8.2854927e-05 -9.5220472e-05 -5.4504313e-05 -9.8839997e-05 -235.2017 0 Loop time of 0.300612 on 1 procs for 603 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201201039 -235.201699172 -235.201699172 Force two-norm initial, final = 0.564309 3.6741e-07 Force max component initial, final = 0.418643 2.12636e-07 Final line search alpha, max atom move = 1 2.12636e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22963 | 0.22963 | 0.22963 | 0.0 | 76.39 Neigh | 0.019451 | 0.019451 | 0.019451 | 0.0 | 6.47 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 4.04 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.15 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.20 Other | | 0.03832 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114817 -235.19785 -235.19785 -211.03971 -175.13664 -179.43762 -278.54487 -235.19785 0 1114900 -235.19884 -235.19884 -1.002786 0.76891042 0.7900272 -4.5672956 -235.19884 0 1115000 -235.19889 -235.19889 -0.19038373 0.14504023 -0.72980772 0.013616306 -235.19889 0 1115100 -235.19889 -235.19889 0.44918548 0.46676699 0.49458237 0.38620706 -235.19889 0 1115200 -235.19889 -235.19889 -0.077813227 -0.13911845 -0.11384999 0.019528759 -235.19889 0 1115300 -235.19889 -235.19889 0.063514676 0.082082344 0.067550039 0.040911646 -235.19889 0 1115400 -235.19889 -235.19889 -0.052818619 -0.053063041 -0.047874815 -0.057518 -235.19889 0 1115500 -235.19889 -235.19889 0.0025376377 -0.0046592338 0.002494503 0.009777644 -235.19889 0 1115600 -235.19889 -235.19889 9.0015965e-05 3.5901336e-05 0.00012898288 0.00010516368 -235.19889 0 1115700 -235.19889 -235.19889 -5.6443671e-06 -3.2195206e-05 1.2200403e-05 3.0617019e-06 -235.19889 0 1115800 -235.19889 -235.19889 -1.5909982e-06 -2.6678298e-06 1.7669315e-07 -2.2818578e-06 -235.19889 0 1115844 -235.19889 -235.19889 -1.1863984e-09 -7.6169549e-10 -4.3759001e-09 1.5784005e-09 -235.19889 0 Loop time of 0.807387 on 1 procs for 1027 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.19784752 -235.198888021 -235.198888021 Force two-norm initial, final = 0.808993 1.86477e-10 Force max component initial, final = 0.599184 4.10234e-11 Final line search alpha, max atom move = 0.5 2.05117e-11 Iterations, force evaluations = 1027 2053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56164 | 0.56164 | 0.56164 | 0.0 | 69.56 Neigh | 0.086669 | 0.086669 | 0.086669 | 0.0 | 10.73 Comm | 0.052504 | 0.052504 | 0.052504 | 0.0 | 6.50 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.12 Other | | 0.1054 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 166 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115844 -235.19438 -235.19438 -246.29888 -198.76171 -211.82683 -328.3081 -235.19438 0 1115900 -235.19584 -235.19584 2.3588733 2.3852723 2.3626154 2.3287321 -235.19584 0 1116000 -235.1959 -235.1959 -0.36137437 1.6227037 -1.9318607 -0.7749662 -235.1959 0 1116100 -235.1959 -235.1959 -0.043070762 -0.046851305 -0.23445166 0.15209068 -235.1959 0 1116200 -235.1959 -235.1959 -0.0074098953 -0.015978673 0.02965573 -0.035906742 -235.1959 0 1116300 -235.1959 -235.1959 -0.0054657126 -0.022060393 0.012769408 -0.0071061531 -235.1959 0 1116349 -235.1959 -235.1959 0.0031307997 0.0017441104 -0.004212875 0.011861164 -235.1959 0 Loop time of 0.401521 on 1 procs for 505 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194381444 -235.195900981 -235.195900981 Force two-norm initial, final = 0.945995 3.69714e-05 Force max component initial, final = 0.706044 2.5505e-05 Final line search alpha, max atom move = 1 2.5505e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27255 | 0.27255 | 0.27255 | 0.0 | 67.88 Neigh | 0.050579 | 0.050579 | 0.050579 | 0.0 | 12.60 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 4.94 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.11 Other | | 0.05804 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 122 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 : 1116349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116349 -235.19137 -235.19137 -258.79702 -200.61002 -224.0645 -351.71654 -235.19137 0 1116400 -235.19296 -235.19296 -3.7367887 0.39556825 0.6130524 -12.218987 -235.19296 0 1116500 -235.19304 -235.19304 7.562402 4.6644251 4.5295688 13.493212 -235.19304 0 1116600 -235.19309 -235.19309 -6.1458752 -7.5898932 -7.699269 -3.1484634 -235.19309 0 1116700 -235.19311 -235.19311 -0.64422645 -0.082207241 -0.050255073 -1.800217 -235.19311 0 1116800 -235.19326 -235.19326 -0.8750133 -2.0012077 0.47017485 -1.0940071 -235.19326 0 1116900 -235.19328 -235.19328 -0.16678652 -0.19646844 -0.19865735 -0.10523379 -235.19328 0 1117000 -235.19328 -235.19328 0.068160844 0.046111366 0.0075329828 0.15083818 -235.19328 0 1117100 -235.19328 -235.19328 0.066228012 0.035185643 0.16791637 -0.0044179715 -235.19328 0 1117200 -235.19328 -235.19328 0.008282777 0.031958298 -0.0093929866 0.0022830197 -235.19328 0 1117300 -235.19328 -235.19328 0.00034712722 0.00040037255 -1.3536983e-05 0.0006545461 -235.19328 0 1117400 -235.19328 -235.19328 0.0016771003 0.0019415092 0.0012684561 0.0018213355 -235.19328 0 1117500 -235.19328 -235.19328 5.2594314e-06 -5.9167136e-06 -5.9545213e-06 2.7649529e-05 -235.19328 0 1117600 -235.19328 -235.19328 7.7243448e-06 -3.0734398e-06 -3.4524951e-06 2.9698969e-05 -235.19328 0 1117700 -235.19328 -235.19328 1.7239882e-06 4.9833283e-07 3.0342955e-07 4.3702021e-06 -235.19328 0 1117763 -235.19328 -235.19328 -2.7471447e-08 -5.6146545e-08 -4.5212432e-08 1.8944636e-08 -235.19328 0 Loop time of 0.719472 on 1 procs for 1414 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.191372846 -235.193280192 -235.193280192 Force two-norm initial, final = 0.998461 7.61706e-10 Force max component initial, final = 0.756147 1.86771e-10 Final line search alpha, max atom move = 0.5 9.33857e-11 Iterations, force evaluations = 1414 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41533 | 0.41533 | 0.41533 | 0.0 | 57.73 Neigh | 0.1808 | 0.1808 | 0.1808 | 0.0 | 25.13 Comm | 0.038731 | 0.038731 | 0.038731 | 0.0 | 5.38 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.04 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.19 Other | | 0.08297 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 745 Dangerous builds = 723 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117763 -235.19051 -235.19051 -278.38445 -204.64444 -226.72595 -403.78295 -235.19051 0 1117800 -235.19183 -235.19183 -20.59477 -1.7777344 -1.1648562 -58.841719 -235.19183 0 1117900 -235.19311 -235.19311 21.708669 11.968085 12.063265 41.094656 -235.19311 0 1118000 -235.19357 -235.19357 -17.726315 -21.917857 -22.078206 -9.1828823 -235.19357 0 1118100 -235.19377 -235.19377 -4.9253982 -0.066355024 -0.083871118 -14.625968 -235.19377 0 1118200 -235.19422 -235.19422 5.174744 -0.17542675 4.7150991 10.98456 -235.19422 0 1118300 -235.19427 -235.19427 1.4691414 2.0327032 3.6563824 -1.2816613 -235.19427 0 1118400 -235.19428 -235.19428 0.32972423 0.27771682 0.37639236 0.33506351 -235.19428 0 1118500 -235.19428 -235.19428 -0.028800955 -0.020731053 -0.041342891 -0.024328922 -235.19428 0 1118600 -235.19428 -235.19428 -0.0026450914 -0.0015237143 -0.00089976331 -0.0055117967 -235.19428 0 1118700 -235.19428 -235.19428 -0.001179617 -0.0028080694 0.0019388714 -0.002669653 -235.19428 0 1118800 -235.19428 -235.19428 -5.9139842e-06 -7.2381029e-06 2.4548412e-05 -3.5052262e-05 -235.19428 0 1118831 -235.19428 -235.19428 -6.634885e-05 -8.0657162e-05 -8.1176246e-05 -3.7213142e-05 -235.19428 0 Loop time of 0.716877 on 1 procs for 1068 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190514334 -235.194284086 -235.194284086 Force two-norm initial, final = 1.0935 2.66872e-07 Force max component initial, final = 0.867784 1.74374e-07 Final line search alpha, max atom move = 1 1.74374e-07 Iterations, force evaluations = 1068 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41189 | 0.41189 | 0.41189 | 0.0 | 57.46 Neigh | 0.18809 | 0.18809 | 0.18809 | 0.0 | 26.24 Comm | 0.034666 | 0.034666 | 0.034666 | 0.0 | 4.84 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.15 Other | | 0.08097 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 804 Dangerous builds = 732 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118831 -235.20405 -235.20405 -301.62278 -199.81767 -223.14097 -481.90971 -235.20405 0 1118900 -235.2077 -235.2077 -58.060123 -70.024016 -71.42184 -32.734512 -235.2077 0 1119000 -235.20945 -235.20945 -13.646825 -1.0127606 -0.34642922 -39.581284 -235.20945 0 1119100 -235.21007 -235.21007 16.399233 9.3991897 9.2105785 30.587931 -235.21007 0 1119200 -235.21081 -235.21081 4.0034545 4.8420948 12.285457 -5.1171889 -235.21081 0 1119300 -235.21098 -235.21098 11.519447 16.246829 16.585723 1.7257899 -235.21098 0 1119400 -235.21112 -235.21112 1.6484706 1.8702824 -3.3920512 6.4671807 -235.21112 0 1119500 -235.21113 -235.21113 0.29537112 -0.84313684 0.31715772 1.4120925 -235.21113 0 1119600 -235.21113 -235.21113 0.013488457 0.0074330772 0.0078627208 0.025169572 -235.21113 0 1119700 -235.21113 -235.21113 0.0073633565 0.011900061 0.0048345656 0.0053554431 -235.21113 0 1119722 -235.21113 -235.21113 -0.0010237396 2.6851002e-05 -0.0031973504 9.9280461e-05 -235.21113 0 Loop time of 1.06975 on 1 procs for 891 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204047943 -235.211133578 -235.211133578 Force two-norm initial, final = 1.22832 7.87725e-06 Force max component initial, final = 1.03524 6.86399e-06 Final line search alpha, max atom move = 1 6.86399e-06 Iterations, force evaluations = 891 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50956 | 0.50956 | 0.50956 | 0.0 | 47.63 Neigh | 0.33139 | 0.33139 | 0.33139 | 0.0 | 30.98 Comm | 0.094607 | 0.094607 | 0.094607 | 0.0 | 8.84 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.08 Other | | 0.1332 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 855 Dangerous builds = 752 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119722 -235.23617 -235.23617 -241.37931 -127.70576 -181.24391 -415.18825 -235.23617 0 1119800 -235.24082 -235.24082 -0.95701777 1.731997 -5.5553097 0.95225939 -235.24082 0 1119900 -235.24096 -235.24096 -1.9828571 -2.0062067 -2.1351487 -1.8072159 -235.24096 0 1120000 -235.24097 -235.24097 0.12410814 0.089837098 -0.06054679 0.3430341 -235.24097 0 1120100 -235.24097 -235.24097 0.035787986 0.024943858 0.018842889 0.063577212 -235.24097 0 1120200 -235.24097 -235.24097 0.068023177 0.023314371 0.13039246 0.050362693 -235.24097 0 1120300 -235.24097 -235.24097 0.019395799 0.0063315084 0.033852084 0.018003806 -235.24097 0 1120400 -235.24097 -235.24097 0.0044279954 -0.00051354157 0.017949227 -0.0041516988 -235.24097 0 1120500 -235.24097 -235.24097 -0.0010024168 0.0076795551 -0.0087721405 -0.0019146651 -235.24097 0 1120600 -235.24097 -235.24097 -9.6468302e-05 -2.1608588e-05 -0.00017833912 -8.9457202e-05 -235.24097 0 1120612 -235.24097 -235.24097 -1.4950274e-07 9.2425833e-07 -2.9898809e-07 -1.0737785e-06 -235.24097 0 Loop time of 0.419333 on 1 procs for 890 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.236174749 -235.240970399 -235.240970399 Force two-norm initial, final = 1.01932 1.48448e-08 Force max component initial, final = 0.891445 2.97949e-09 Final line search alpha, max atom move = 1 2.97949e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25477 | 0.25477 | 0.25477 | 0.0 | 60.76 Neigh | 0.093647 | 0.093647 | 0.093647 | 0.0 | 22.33 Comm | 0.030107 | 0.030107 | 0.030107 | 0.0 | 7.18 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.17 Other | | 0.03997 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 184 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 : 1120612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120612 -235.27192 -235.27192 -232.05879 -114.59665 -174.57443 -407.00529 -235.27192 0 1120700 -235.27723 -235.27723 -2.2888401 -5.9757448 -7.888836 6.9980604 -235.27723 0 1120800 -235.2773 -235.2773 8.2468499 11.169707 12.814257 0.75658618 -235.2773 0 1120900 -235.27735 -235.27735 -4.039528 -3.4077384 -3.1469511 -5.5638946 -235.27735 0 1121000 -235.27762 -235.27762 -3.1925445 1.4014688 5.8692219 -16.848324 -235.27762 0 1121100 -235.27769 -235.27769 0.59847396 0.82171393 -0.99380109 1.9675091 -235.27769 0 1121200 -235.2777 -235.2777 0.032366254 0.022278727 0.015892614 0.058927421 -235.2777 0 1121300 -235.2777 -235.2777 -0.01707878 -0.079275258 0.072145448 -0.044106531 -235.2777 0 1121400 -235.2777 -235.2777 -0.012101477 -0.011486144 -0.010278882 -0.014539403 -235.2777 0 1121500 -235.2777 -235.2777 6.0057457e-05 0.00013386813 -0.00014440054 0.00019070478 -235.2777 0 1121600 -235.2777 -235.2777 1.3074948e-05 -1.3732682e-05 -1.6294094e-05 6.925162e-05 -235.2777 0 1121676 -235.2777 -235.2777 1.244927e-06 1.2407307e-06 1.2268142e-06 1.2672362e-06 -235.2777 0 Loop time of 0.490662 on 1 procs for 1064 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 = -235.271922255 -235.277698629 -235.277698629 Force two-norm initial, final = 0.991882 4.94783e-09 Force max component initial, final = 0.873511 2.72029e-09 Final line search alpha, max atom move = 1 2.72029e-09 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27061 | 0.27061 | 0.27061 | 0.0 | 55.15 Neigh | 0.14097 | 0.14097 | 0.14097 | 0.0 | 28.73 Comm | 0.027088 | 0.027088 | 0.027088 | 0.0 | 5.52 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.18 Other | | 0.05095 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 696 Dangerous builds = 605 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121676 -235.31486 -235.31486 -213.7276 -92.777616 -158.75598 -389.6492 -235.31486 0 1121700 -235.32 -235.32 -8.0631029 -11.958748 -7.460458 -4.7701025 -235.32 0 1121800 -235.3201 -235.3201 -3.3487176 -1.3717686 0.37098946 -9.0453736 -235.3201 0 1121900 -235.32015 -235.32015 3.3831078 1.811656 0.43185536 7.9058121 -235.32015 0 1122000 -235.32019 -235.32019 -4.8512733 -5.2844237 -5.8249629 -3.4444334 -235.32019 0 1122100 -235.32046 -235.32046 -0.91816818 -0.72951066 -6.7479078 4.7229139 -235.32046 0 1122200 -235.32048 -235.32048 0.3517091 1.9797957 -0.66536328 -0.25930507 -235.32048 0 1122300 -235.32049 -235.32049 -0.31593597 -0.50546597 -0.63347133 0.19112939 -235.32049 0 1122400 -235.32049 -235.32049 -0.094218455 -0.17204592 -0.083512923 -0.027096524 -235.32049 0 1122500 -235.32049 -235.32049 0.0025423029 0.0012928204 0.023579255 -0.017245167 -235.32049 0 1122600 -235.32049 -235.32049 0.0063575188 0.0072504261 0.0068068297 0.0050153005 -235.32049 0 1122700 -235.32049 -235.32049 6.8209463e-06 -6.0561329e-06 1.3747067e-05 1.2771905e-05 -235.32049 0 1122735 -235.32049 -235.32049 -1.8585399e-07 -1.4186894e-07 -3.8548781e-08 -3.7714425e-07 -235.32049 0 Loop time of 0.504554 on 1 procs for 1059 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.31486054 -235.320485427 -235.320485427 Force two-norm initial, final = 0.935192 3.7103e-08 Force max component initial, final = 0.835864 8.91115e-09 Final line search alpha, max atom move = 0.5 4.45557e-09 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27728 | 0.27728 | 0.27728 | 0.0 | 54.96 Neigh | 0.14469 | 0.14469 | 0.14469 | 0.0 | 28.68 Comm | 0.027953 | 0.027953 | 0.027953 | 0.0 | 5.54 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.04 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.18 Other | | 0.05354 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 644 Dangerous builds = 554 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122735 -235.35912 -235.35912 -170.1917 -68.322858 -109.59851 -332.65373 -235.35912 0 1122800 -235.36305 -235.36305 -8.3357218 -9.8301805 -12.058739 -3.1182454 -235.36305 0 1122900 -235.36315 -235.36315 -4.2818367 -0.13653059 4.9679902 -17.67697 -235.36315 0 1123000 -235.3634 -235.3634 0.89974389 0.14112073 -3.5522637 6.1103746 -235.3634 0 1123100 -235.36349 -235.36349 -0.51276457 -0.66279546 -1.4162551 0.54075683 -235.36349 0 1123200 -235.36351 -235.36351 0.0058021149 -0.18953631 0.045268587 0.16167407 -235.36351 0 1123300 -235.36351 -235.36351 -0.052277624 0.050665786 -0.055039053 -0.1524596 -235.36351 0 1123400 -235.36351 -235.36351 0.0071407919 0.017802796 0.0191513 -0.01553172 -235.36351 0 1123500 -235.36351 -235.36351 1.855567e-05 -5.4902516e-05 -0.00027721818 0.00038778771 -235.36351 0 1123535 -235.36351 -235.36351 -7.4802874e-05 -7.3937559e-05 -7.0974404e-05 -7.9496659e-05 -235.36351 0 Loop time of 0.390082 on 1 procs for 800 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.35912252 -235.363514972 -235.363514972 Force two-norm initial, final = 0.775622 2.8212e-07 Force max component initial, final = 0.713275 1.70511e-07 Final line search alpha, max atom move = 1 1.70511e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21046 | 0.21046 | 0.21046 | 0.0 | 53.95 Neigh | 0.1161 | 0.1161 | 0.1161 | 0.0 | 29.76 Comm | 0.021692 | 0.021692 | 0.021692 | 0.0 | 5.56 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.17 Other | | 0.04102 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 514 Dangerous builds = 438 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123535 -235.39933 -235.39933 -143.62799 -97.214067 -45.411929 -288.25798 -235.39933 0 1123600 -235.40291 -235.40291 -10.443753 -9.9303611 -9.6150934 -11.785803 -235.40291 0 1123700 -235.40305 -235.40305 -3.321529 -7.4694501 -12.028729 9.5335926 -235.40305 0 1123800 -235.40312 -235.40312 4.6248869 5.8038551 7.1900984 0.88070723 -235.40312 0 1123900 -235.40333 -235.40333 3.6747974 12.195184 -5.6036016 4.4328095 -235.40333 0 1124000 -235.40338 -235.40338 0.021616548 0.05508323 0.068300674 -0.058534261 -235.40338 0 1124100 -235.40338 -235.40338 0.19037273 0.43934214 0.21646987 -0.084693819 -235.40338 0 1124200 -235.40338 -235.40338 0.20570405 0.37356965 0.21107039 0.032472098 -235.40338 0 1124300 -235.40338 -235.40338 0.0013592247 0.020840428 0.025880417 -0.04264317 -235.40338 0 1124400 -235.40338 -235.40338 -0.0046280474 -0.010241597 -0.0086593234 0.0050167782 -235.40338 0 1124500 -235.40338 -235.40338 -0.0011442036 -0.0081030784 0.0012947767 0.003375691 -235.40338 0 1124600 -235.40338 -235.40338 6.2950787e-07 2.967577e-06 -7.4465672e-07 -3.3439668e-07 -235.40338 0 1124700 -235.40338 -235.40338 7.9716402e-05 0.00013886786 3.0491322e-05 6.9790027e-05 -235.40338 0 1124800 -235.40338 -235.40338 6.0720076e-06 -1.1467062e-05 2.0438718e-05 9.2443668e-06 -235.40338 0 1124900 -235.40338 -235.40338 2.9750085e-05 4.474922e-05 1.9615108e-05 2.4885926e-05 -235.40338 0 1124945 -235.40338 -235.40338 9.7329842e-09 3.3089144e-09 1.0588972e-08 1.5301066e-08 -235.40338 0 Loop time of 0.626348 on 1 procs for 1410 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.399327374 -235.403376305 -235.403376305 Force two-norm initial, final = 0.671083 2.68811e-09 Force max component initial, final = 0.61785 6.28121e-10 Final line search alpha, max atom move = 0.5 3.1406e-10 Iterations, force evaluations = 1410 2817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37996 | 0.37996 | 0.37996 | 0.0 | 60.66 Neigh | 0.13785 | 0.13785 | 0.13785 | 0.0 | 22.01 Comm | 0.033094 | 0.033094 | 0.033094 | 0.0 | 5.28 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.04 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.19 Other | | 0.07401 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 606 Dangerous builds = 526 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124945 -235.43361 -235.43361 -82.149452 -56.43649 15.193508 -205.20537 -235.43361 0 1125000 -235.43595 -235.43595 -10.084978 -8.2048181 -6.8175647 -15.232551 -235.43595 0 1125100 -235.43607 -235.43607 -0.50222257 -15.05658 -27.239174 40.789087 -235.43607 0 1125200 -235.43619 -235.43619 -0.22908458 0.20014692 0.55172986 -1.4391305 -235.43619 0 1125300 -235.4362 -235.4362 0.011883092 0.021726446 0.0025491513 0.011373679 -235.4362 0 1125400 -235.4362 -235.4362 -0.024257782 -0.025810924 -0.026354317 -0.020608104 -235.4362 0 1125500 -235.4362 -235.4362 0.0004292313 0.00098153163 0.0003012828 4.879468e-06 -235.4362 0 1125600 -235.4362 -235.4362 0.0014553825 0.0012805732 0.0015641106 0.0015214638 -235.4362 0 1125682 -235.4362 -235.4362 -4.2014193e-08 1.0518532e-05 1.4591126e-05 -2.5235701e-05 -235.4362 0 Loop time of 0.324588 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.433613295 -235.436201049 -235.436201049 Force two-norm initial, final = 0.468796 1.70446e-07 Force max component initial, final = 0.439703 5.41003e-08 Final line search alpha, max atom move = 0.5 2.70501e-08 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18968 | 0.18968 | 0.18968 | 0.0 | 58.44 Neigh | 0.080011 | 0.080011 | 0.080011 | 0.0 | 24.65 Comm | 0.017542 | 0.017542 | 0.017542 | 0.0 | 5.40 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.04 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.18 Other | | 0.03663 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 362 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125682 -235.45602 -235.45602 -18.728657 -22.038652 56.323784 -90.471104 -235.45602 0 1125700 -235.45668 -235.45668 1.2834053 -0.55656205 1.0666056 3.3401723 -235.45668 0 1125800 -235.45672 -235.45672 0.54412776 0.033067178 -0.68432873 2.2836448 -235.45672 0 1125900 -235.45673 -235.45673 -0.027734009 0.063512328 -0.18005488 0.033340526 -235.45673 0 1126000 -235.45673 -235.45673 -0.12655316 -0.064243821 -0.17482439 -0.14059128 -235.45673 0 1126100 -235.45673 -235.45673 0.0041549956 -0.0055322526 0.0020071512 0.015990088 -235.45673 0 1126118 -235.45673 -235.45673 -0.0028524198 -0.0038431741 -0.0023353365 -0.0023787488 -235.45673 0 Loop time of 0.164832 on 1 procs for 436 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 = -235.456015406 -235.45672563 -235.45672563 Force two-norm initial, final = 0.239857 1.12624e-05 Force max component initial, final = 0.193832 8.23469e-06 Final line search alpha, max atom move = 1 8.23469e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11745 | 0.11745 | 0.11745 | 0.0 | 71.25 Neigh | 0.017097 | 0.017097 | 0.017097 | 0.0 | 10.37 Comm | 0.0077164 | 0.0077164 | 0.0077164 | 0.0 | 4.68 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.06 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.23 Other | | 0.02209 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 76 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 : 1126118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126118 -235.46267 -235.46267 37.828161 1.8668141 76.895079 34.722589 -235.46267 0 1126200 -235.46272 -235.46272 -0.29475718 0.080723425 -0.47558656 -0.48940842 -235.46272 0 1126300 -235.46272 -235.46272 -0.060072688 -0.22772161 -0.079902787 0.12740633 -235.46272 0 1126400 -235.46272 -235.46272 -0.067672956 0.16962213 -0.15415798 -0.21848302 -235.46272 0 1126500 -235.46272 -235.46272 0.076574863 0.11180163 0.054680221 0.063242744 -235.46272 0 1126600 -235.46272 -235.46272 5.1192714e-06 -0.00012451577 -6.1555555e-06 0.00014602914 -235.46272 0 1126700 -235.46272 -235.46272 -8.8238742e-06 -6.0525946e-06 -1.6262207e-05 -4.1568212e-06 -235.46272 0 1126800 -235.46272 -235.46272 3.6201392e-10 1.0751471e-08 -3.7569131e-09 -5.9085163e-09 -235.46272 0 1126833 -235.46272 -235.46272 5.9699383e-09 3.5135269e-09 8.0567042e-09 6.3395836e-09 -235.46272 0 Loop time of 0.242137 on 1 procs for 715 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 = -235.462670337 -235.462721684 -235.462721684 Force two-norm initial, final = 0.180931 2.3827e-11 Force max component initial, final = 0.164746 1.72566e-11 Final line search alpha, max atom move = 1 1.72566e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18997 | 0.18997 | 0.18997 | 0.0 | 78.45 Neigh | 0.0050204 | 0.0050204 | 0.0050204 | 0.0 | 2.07 Comm | 0.010526 | 0.010526 | 0.010526 | 0.0 | 4.35 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.05 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.26 Other | | 0.03589 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1126833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126833 -235.45808 -235.45808 83.823891 27.549668 79.182807 144.7392 -235.45808 0 1126900 -235.45915 -235.45915 7.3921087 10.056289 12.397396 -0.27735926 -235.45915 0 1127000 -235.45917 -235.45917 -0.95370636 -1.0513625 -1.2944916 -0.51526492 -235.45917 0 1127100 -235.45917 -235.45917 -0.12798886 0.25225735 0.1562615 -0.79248542 -235.45917 0 1127200 -235.45917 -235.45917 0.060665624 0.059801112 0.02459493 0.09760083 -235.45917 0 1127300 -235.45917 -235.45917 0.0010962251 0.001108648 -0.010383201 0.012563228 -235.45917 0 1127400 -235.45917 -235.45917 6.1605335e-06 2.283576e-06 6.2310113e-05 -4.6112089e-05 -235.45917 0 1127480 -235.45917 -235.45917 9.6189206e-07 -3.9771581e-06 -1.4356919e-06 8.2985261e-06 -235.45917 0 Loop time of 0.210272 on 1 procs for 647 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.458078391 -235.459171142 -235.459171142 Force two-norm initial, final = 0.363897 5.87456e-08 Force max component initial, final = 0.310127 1.77777e-08 Final line search alpha, max atom move = 1 1.77777e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15733 | 0.15733 | 0.15733 | 0.0 | 74.82 Neigh | 0.01426 | 0.01426 | 0.01426 | 0.0 | 6.78 Comm | 0.0095408 | 0.0095408 | 0.0095408 | 0.0 | 4.54 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.24 Other | | 0.02853 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1127480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127480 -235.45095 -235.45095 84.985594 25.466107 67.051289 162.43939 -235.45095 0 1127500 -235.45226 -235.45226 -27.444163 -26.53208 -46.697359 -9.103049 -235.45226 0 1127600 -235.45235 -235.45235 -0.3013492 0.097487161 -0.86423823 -0.13729652 -235.45235 0 1127700 -235.45235 -235.45235 -0.13449358 0.0047314614 -0.36619252 -0.042019697 -235.45235 0 1127800 -235.45235 -235.45235 -0.036377592 -0.11616665 0.10503738 -0.098003511 -235.45235 0 1127900 -235.45235 -235.45235 0.048559178 0.05943685 -0.080011532 0.16625222 -235.45235 0 1128000 -235.45235 -235.45235 0.025980388 0.019356114 0.074672214 -0.016087166 -235.45235 0 1128100 -235.45235 -235.45235 0.035661052 0.019174621 0.0042212494 0.083587285 -235.45235 0 1128200 -235.45235 -235.45235 -0.00016171672 -0.0042444416 0.0055501294 -0.0017908379 -235.45235 0 1128300 -235.45235 -235.45235 -0.0057849503 -0.0052047371 -0.0052967844 -0.0068533295 -235.45235 0 1128400 -235.45235 -235.45235 -0.0014764221 -0.0018563693 -0.0009672612 -0.0016056358 -235.45235 0 1128477 -235.45235 -235.45235 1.5543071e-05 0.00013254412 0.00023536353 -0.00032127845 -235.45235 0 Loop time of 0.360936 on 1 procs for 997 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.450949709 -235.452349728 -235.452349728 Force two-norm initial, final = 0.38797 9.82431e-07 Force max component initial, final = 0.348109 6.88338e-07 Final line search alpha, max atom move = 1 6.88338e-07 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27167 | 0.27167 | 0.27167 | 0.0 | 75.27 Neigh | 0.021093 | 0.021093 | 0.021093 | 0.0 | 5.84 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 4.50 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.05 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.24 Other | | 0.05087 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 96 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 : 1128477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128477 -235.44015 -235.44015 34.615148 -26.946364 41.664084 89.127724 -235.44015 0 1128500 -235.44059 -235.44059 1.6627316 4.2544898 4.3352033 -3.6014985 -235.44059 0 1128600 -235.44061 -235.44061 -0.194058 -0.51802285 -0.65853974 0.59438859 -235.44061 0 1128700 -235.44061 -235.44061 0.070162523 0.025092583 0.083472606 0.10192238 -235.44061 0 1128800 -235.44061 -235.44061 -0.0052877214 0.00015266209 0.0013798034 -0.01739563 -235.44061 0 1128900 -235.44061 -235.44061 0.003184567 0.0043382733 -0.0037658413 0.008981269 -235.44061 0 1129000 -235.44061 -235.44061 -0.0037981741 0.00012379818 -0.0054807953 -0.006037525 -235.44061 0 1129042 -235.44061 -235.44061 3.2979287e-05 -0.00020739931 0.00017175569 0.00013458148 -235.44061 0 Loop time of 0.195713 on 1 procs for 565 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.440154814 -235.440609897 -235.440609897 Force two-norm initial, final = 0.22337 7.24869e-07 Force max component initial, final = 0.19103 4.44706e-07 Final line search alpha, max atom move = 1 4.44706e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14649 | 0.14649 | 0.14649 | 0.0 | 74.85 Neigh | 0.011526 | 0.011526 | 0.011526 | 0.0 | 5.89 Comm | 0.0090177 | 0.0090177 | 0.0090177 | 0.0 | 4.61 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.05 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.25 Other | | 0.02809 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129042 -235.42057 -235.42057 -15.388333 -84.017247 15.920183 21.932065 -235.42057 0 1129100 -235.42068 -235.42068 4.391154 5.889854 5.2573453 2.0262626 -235.42068 0 1129200 -235.42069 -235.42069 -0.27960713 -0.38632479 -0.33746999 -0.11502662 -235.42069 0 1129300 -235.42069 -235.42069 0.0036054559 -0.062194359 0.098520245 -0.025509517 -235.42069 0 1129400 -235.42069 -235.42069 1.5190247e-05 0.00057183289 0.00032090364 -0.0008471658 -235.42069 0 1129449 -235.42069 -235.42069 -0.00021391069 -0.00051819667 -0.00031507864 0.00019154325 -235.42069 0 Loop time of 0.168944 on 1 procs for 407 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.420569347 -235.420694415 -235.420694415 Force two-norm initial, final = 0.190368 2.56703e-06 Force max component initial, final = 0.180085 1.11123e-06 Final line search alpha, max atom move = 1 1.11123e-06 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1044 | 0.1044 | 0.1044 | 0.0 | 61.80 Neigh | 0.035452 | 0.035452 | 0.035452 | 0.0 | 20.98 Comm | 0.008779 | 0.008779 | 0.008779 | 0.0 | 5.20 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.19 Other | | 0.01993 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 154 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 : 1129449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129449 -235.39205 -235.39205 -30.061657 -103.22125 4.4673455 8.5689366 -235.39205 0 1129500 -235.39217 -235.39217 0.063064449 0.098407125 0.15169667 -0.060910445 -235.39217 0 1129600 -235.39217 -235.39217 0.0074253011 0.0096878324 0.0071706651 0.005417406 -235.39217 0 1129672 -235.39217 -235.39217 7.5160339e-05 2.0692769e-05 -0.00022674158 0.00043152983 -235.39217 0 Loop time of 0.0795009 on 1 procs for 223 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.392045757 -235.392169184 -235.392169184 Force two-norm initial, final = 0.223067 1.13e-06 Force max component initial, final = 0.221236 9.24679e-07 Final line search alpha, max atom move = 1 9.24679e-07 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059262 | 0.059262 | 0.059262 | 0.0 | 74.54 Neigh | 0.0046833 | 0.0046833 | 0.0046833 | 0.0 | 5.89 Comm | 0.0037467 | 0.0037467 | 0.0037467 | 0.0 | 4.71 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.06 Modify | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.23 Other | | 0.01158 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129672 -235.35831 -235.35831 -14.413164 -78.406954 -5.582563 40.750026 -235.35831 0 1129700 -235.3586 -235.3586 6.9475647 5.7668078 9.5362272 5.5396591 -235.3586 0 1129800 -235.35862 -235.35862 0.061065616 -0.0020915231 0.16609064 0.019197731 -235.35862 0 1129900 -235.35862 -235.35862 0.0022174252 0.05162918 -0.0033848525 -0.041592052 -235.35862 0 1130000 -235.35862 -235.35862 0.0091797508 0.0099369247 0.012947105 0.004655223 -235.35862 0 1130039 -235.35862 -235.35862 -2.0306419e-05 -3.0159161e-05 -1.2240862e-05 -1.8519235e-05 -235.35862 0 Loop time of 0.143456 on 1 procs for 367 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.358306195 -235.358616869 -235.358616869 Force two-norm initial, final = 0.193608 6.77185e-07 Force max component initial, final = 0.168039 2.01707e-07 Final line search alpha, max atom move = 0.5 1.00854e-07 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10185 | 0.10185 | 0.10185 | 0.0 | 71.00 Neigh | 0.014868 | 0.014868 | 0.014868 | 0.0 | 10.36 Comm | 0.0068095 | 0.0068095 | 0.0068095 | 0.0 | 4.75 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.05 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.24 Other | | 0.01951 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 62 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 : 1130039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130039 -235.32798 -235.32798 41.153109 8.8288704 -5.768167 120.39862 -235.32798 0 1130100 -235.32924 -235.32924 0.61643513 1.8784084 0.34014889 -0.36925194 -235.32924 0 1130200 -235.32927 -235.32927 -0.092607325 -0.045453222 -0.15084235 -0.081526406 -235.32927 0 1130300 -235.32927 -235.32927 -0.27029506 -0.42917274 -0.28439846 -0.097313987 -235.32927 0 1130400 -235.32927 -235.32927 0.029336837 0.017189624 0.030150567 0.040670321 -235.32927 0 1130500 -235.32927 -235.32927 0.0017705233 -0.0173994 -0.0041969484 0.026907918 -235.32927 0 1130600 -235.32927 -235.32927 0.010018674 0.017375228 0.0047823478 0.0078984469 -235.32927 0 1130700 -235.32927 -235.32927 0.024449709 0.019799491 0.031206316 0.02234332 -235.32927 0 1130800 -235.32927 -235.32927 0.00027123338 0.00047712369 0.00030852265 2.8053799e-05 -235.32927 0 1130802 -235.32927 -235.32927 -1.8529427e-06 -1.2939298e-05 -3.2629473e-06 1.0643417e-05 -235.32927 0 Loop time of 0.263098 on 1 procs for 763 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.327982999 -235.329270282 -235.329270282 Force two-norm initial, final = 0.268735 1.81198e-07 Force max component initial, final = 0.258028 3.45609e-08 Final line search alpha, max atom move = 0.5 1.72805e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19341 | 0.19341 | 0.19341 | 0.0 | 73.51 Neigh | 0.020279 | 0.020279 | 0.020279 | 0.0 | 7.71 Comm | 0.012521 | 0.012521 | 0.012521 | 0.0 | 4.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.05 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.22 Other | | 0.03618 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130802 -235.31282 -235.31282 89.221951 100.95359 -8.0793536 174.79162 -235.31282 0 1130900 -235.31499 -235.31499 23.016488 12.960026 17.534482 38.554957 -235.31499 0 1131000 -235.31517 -235.31517 -6.8626836 -9.0929078 -8.1436796 -3.3514636 -235.31517 0 1131100 -235.31523 -235.31523 -1.4585742 2.0011256 0.48428614 -6.8611344 -235.31523 0 1131200 -235.31539 -235.31539 -0.87617998 -2.5680906 1.2896484 -1.3500977 -235.31539 0 1131300 -235.31542 -235.31542 1.4357474 1.2559238 -0.52712471 3.5784431 -235.31542 0 1131400 -235.31543 -235.31543 -0.25716732 -0.35008918 0.19317399 -0.61458678 -235.31543 0 1131500 -235.31543 -235.31543 -0.073355118 -0.033937971 0.0036163453 -0.18974373 -235.31543 0 1131600 -235.31543 -235.31543 -0.0021884502 -0.0017437614 -0.0016698998 -0.0031516893 -235.31543 0 1131644 -235.31543 -235.31543 -0.017649008 -0.018191258 -0.025504595 -0.0092511694 -235.31543 0 Loop time of 0.531853 on 1 procs for 842 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.312824249 -235.315426386 -235.315426386 Force two-norm initial, final = 0.443354 7.03433e-05 Force max component initial, final = 0.374648 5.4728e-05 Final line search alpha, max atom move = 1 5.4728e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27345 | 0.27345 | 0.27345 | 0.0 | 51.42 Neigh | 0.14898 | 0.14898 | 0.14898 | 0.0 | 28.01 Comm | 0.037885 | 0.037885 | 0.037885 | 0.0 | 7.12 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.14 Other | | 0.07064 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 671 Dangerous builds = 598 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131644 -235.31385 -235.31385 20.697401 24.889919 -5.4743509 42.676634 -235.31385 0 1131700 -235.31396 -235.31396 4.8927205 3.0107507 3.5883247 8.0790862 -235.31396 0 1131800 -235.31399 -235.31399 3.6135147 4.5459942 1.7361102 4.5584397 -235.31399 0 1131900 -235.31399 -235.31399 -0.039899255 -0.062233406 0.003180351 -0.060644709 -235.31399 0 1132000 -235.31399 -235.31399 -0.04826542 -0.071662262 -0.022449521 -0.050684478 -235.31399 0 1132100 -235.31399 -235.31399 0.00039419307 0.0015181968 0.0057144313 -0.0060500489 -235.31399 0 1132200 -235.31399 -235.31399 0.029075869 0.023286462 0.033475024 0.030466122 -235.31399 0 1132300 -235.31399 -235.31399 0.0045830522 0.0063674364 0.0011573391 0.0062243812 -235.31399 0 1132400 -235.31399 -235.31399 0.00038116994 -0.00058919048 -0.0001248079 0.0018575082 -235.31399 0 1132500 -235.31399 -235.31399 -0.0012490732 -2.4625732e-05 0.00010508405 -0.0038276779 -235.31399 0 1132568 -235.31399 -235.31399 -0.00068021248 -0.00030949282 -0.00039207721 -0.0013390674 -235.31399 0 Loop time of 0.415124 on 1 procs for 924 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313850148 -235.313990938 -235.313990938 Force two-norm initial, final = 0.109309 3.08713e-06 Force max component initial, final = 0.0914979 2.87079e-06 Final line search alpha, max atom move = 1 2.87079e-06 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30535 | 0.30535 | 0.30535 | 0.0 | 73.56 Neigh | 0.043707 | 0.043707 | 0.043707 | 0.0 | 10.53 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 4.26 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.04 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.21 Other | | 0.04736 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 172 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 : 1132568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132568 -235.315 -235.315 -10.352897 -11.270091 5.1638424 -24.952444 -235.315 0 1132600 -235.31506 -235.31506 -15.735563 -16.030924 -15.975045 -15.20072 -235.31506 0 1132700 -235.31506 -235.31506 0.011416372 0.02942687 0.0064828376 -0.0016605927 -235.31506 0 1132800 -235.31506 -235.31506 0.034344383 0.10462546 -0.042565787 0.040973482 -235.31506 0 1132900 -235.31506 -235.31506 0.016886995 0.01443198 -0.029267482 0.065496487 -235.31506 0 1132985 -235.31506 -235.31506 0.00025172155 -0.00025555357 0.00051783047 0.00049288774 -235.31506 0 Loop time of 0.280993 on 1 procs for 417 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.314996786 -235.315059685 -235.315059685 Force two-norm initial, final = 0.0616091 2.58968e-06 Force max component initial, final = 0.0535003 1.1101e-06 Final line search alpha, max atom move = 0.5 5.55048e-07 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23545 | 0.23545 | 0.23545 | 0.0 | 83.79 Neigh | 0.0074396 | 0.0074396 | 0.0074396 | 0.0 | 2.65 Comm | 0.0062139 | 0.0062139 | 0.0062139 | 0.0 | 2.21 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.13 Other | | 0.03147 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132985 -235.32499 -235.32499 -78.467295 -93.195293 13.861655 -156.06825 -235.32499 0 1133000 -235.32667 -235.32667 -66.929914 -125.14832 -68.737504 -6.9039163 -235.32667 0 1133100 -235.32706 -235.32706 -9.0407911 -11.663755 -10.150272 -5.3083469 -235.32706 0 1133200 -235.32715 -235.32715 -1.6151665 2.1219008 0.080413995 -7.0478142 -235.32715 0 1133300 -235.32721 -235.32721 23.164859 18.220294 20.865744 30.408538 -235.32721 0 1133400 -235.32735 -235.32735 0.042897987 -0.19114221 0.048153835 0.27168234 -235.32735 0 1133500 -235.32735 -235.32735 0.067529198 0.059524136 0.132128 0.010935462 -235.32735 0 1133600 -235.32735 -235.32735 0.057272025 0.067326981 0.14342966 -0.038940565 -235.32735 0 1133700 -235.32735 -235.32735 -0.01246674 -0.010550078 -0.01653988 -0.010310263 -235.32735 0 1133744 -235.32735 -235.32735 -0.0001078733 -9.36981e-06 -0.00012254861 -0.00019170149 -235.32735 0 Loop time of 0.596584 on 1 procs for 759 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.324987716 -235.327354447 -235.327354447 Force two-norm initial, final = 0.400262 9.51766e-07 Force max component initial, final = 0.334613 4.11077e-07 Final line search alpha, max atom move = 1 4.11077e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30172 | 0.30172 | 0.30172 | 0.0 | 50.57 Neigh | 0.22831 | 0.22831 | 0.22831 | 0.0 | 38.27 Comm | 0.022669 | 0.022669 | 0.022669 | 0.0 | 3.80 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.11 Other | | 0.04308 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 594 Dangerous builds = 516 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133744 -235.35417 -235.35417 -51.802575 -31.452039 14.427778 -138.38346 -235.35417 0 1133800 -235.35523 -235.35523 -19.84298 -29.605001 -23.813607 -6.1103301 -235.35523 0 1133900 -235.35562 -235.35562 -4.0646485 4.1243777 -0.46275136 -15.855572 -235.35562 0 1134000 -235.35568 -235.35568 19.158281 25.025245 21.454651 10.994946 -235.35568 0 1134100 -235.35577 -235.35577 0.91444305 3.4497723 -1.4283086 0.72186542 -235.35577 0 1134200 -235.35578 -235.35578 -0.032276109 0.011825134 -0.077140328 -0.031513132 -235.35578 0 1134300 -235.35578 -235.35578 -0.029366872 -0.061215448 -0.0099058787 -0.016979291 -235.35578 0 1134400 -235.35578 -235.35578 -0.058703327 -0.16041936 -0.07317965 0.057489027 -235.35578 0 1134500 -235.35578 -235.35578 -0.010545121 -0.0049922112 -0.0076704398 -0.018972711 -235.35578 0 1134600 -235.35578 -235.35578 -9.3811599e-06 1.2786934e-05 1.6403189e-06 -4.2570732e-05 -235.35578 0 1134698 -235.35578 -235.35578 7.9878831e-06 8.9822585e-06 1.1012644e-05 3.9687467e-06 -235.35578 0 Loop time of 0.443101 on 1 procs for 954 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 = -235.354166706 -235.355778738 -235.355778738 Force two-norm initial, final = 0.316358 3.19671e-08 Force max component initial, final = 0.296617 2.35901e-08 Final line search alpha, max atom move = 1 2.35901e-08 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25592 | 0.25592 | 0.25592 | 0.0 | 57.76 Neigh | 0.11213 | 0.11213 | 0.11213 | 0.0 | 25.31 Comm | 0.024004 | 0.024004 | 0.024004 | 0.0 | 5.42 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.18 Other | | 0.0501 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 510 Dangerous builds = 441 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134698 -235.38904 -235.38904 4.532103 64.078416 3.6791305 -54.161238 -235.38904 0 1134700 -235.3891 -235.3891 -10.689423 -19.435956 -15.828728 3.1964158 -235.3891 0 1134800 -235.3894 -235.3894 7.6258166 11.50422 9.4370681 1.9361622 -235.3894 0 1134900 -235.38942 -235.38942 0.3678516 0.33332403 0.18422905 0.58600172 -235.38942 0 1135000 -235.38942 -235.38942 0.22514314 0.38750249 -0.049666594 0.33759352 -235.38942 0 1135100 -235.38942 -235.38942 -0.00014913778 0.0009409973 -0.0012087179 -0.00017969275 -235.38942 0 1135200 -235.38942 -235.38942 -0.011459449 -0.0076847029 -0.017364535 -0.0093291094 -235.38942 0 1135300 -235.38942 -235.38942 -0.010502361 -0.017313881 -0.0082177189 -0.0059754827 -235.38942 0 1135400 -235.38942 -235.38942 -0.00084755406 -0.0010540491 -0.00047785107 -0.001010762 -235.38942 0 1135500 -235.38942 -235.38942 9.9314242e-08 -4.9511306e-08 2.617683e-07 8.5685736e-08 -235.38942 0 1135600 -235.38942 -235.38942 2.8396669e-09 4.788632e-09 -2.0816259e-09 5.8119947e-09 -235.38942 0 1135635 -235.38942 -235.38942 7.4905439e-09 3.7079733e-10 6.1182901e-09 1.5982544e-08 -235.38942 0 Loop time of 0.45752 on 1 procs for 937 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.389039748 -235.389423604 -235.389423604 Force two-norm initial, final = 0.185414 3.77222e-11 Force max component initial, final = 0.137328 3.42618e-11 Final line search alpha, max atom move = 1 3.42618e-11 Iterations, force evaluations = 937 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32042 | 0.32042 | 0.32042 | 0.0 | 70.03 Neigh | 0.05257 | 0.05257 | 0.05257 | 0.0 | 11.49 Comm | 0.017974 | 0.017974 | 0.017974 | 0.0 | 3.93 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.17 Other | | 0.06564 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 230 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135635 -235.41847 -235.41847 28.323594 100.2381 -4.655924 -10.611399 -235.41847 0 1135700 -235.4186 -235.4186 0.0008428232 0.058155309 -0.074136398 0.018509558 -235.4186 0 1135800 -235.4186 -235.4186 -0.020036826 -0.044195513 0.0036615116 -0.019576478 -235.4186 0 1135867 -235.4186 -235.4186 0.0057838562 0.0053013714 -0.0059939602 0.018044158 -235.4186 0 Loop time of 0.0825288 on 1 procs for 232 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 = -235.418468596 -235.418595892 -235.418595892 Force two-norm initial, final = 0.21722 4.34876e-05 Force max component initial, final = 0.214826 3.86811e-05 Final line search alpha, max atom move = 1 3.86811e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06174 | 0.06174 | 0.06174 | 0.0 | 74.81 Neigh | 0.0048456 | 0.0048456 | 0.0048456 | 0.0 | 5.87 Comm | 0.0038891 | 0.0038891 | 0.0038891 | 0.0 | 4.71 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.06 Modify | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.25 Other | | 0.0118 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 25 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 : 1135867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135867 -235.43917 -235.43917 18.670028 86.96337 -14.496321 -16.456963 -235.43917 0 1135900 -235.43928 -235.43928 -1.328695 -1.557783 -1.0416172 -1.3866848 -235.43928 0 1136000 -235.43928 -235.43928 0.022734161 0.10840746 -0.077686703 0.037481724 -235.43928 0 1136100 -235.43928 -235.43928 0.0079940477 -0.027444153 0.025074679 0.026351617 -235.43928 0 1136200 -235.43928 -235.43928 0.0004798395 -0.0013741814 0.0025526594 0.00026104046 -235.43928 0 1136300 -235.43928 -235.43928 7.7412306e-07 -5.8420646e-05 -5.6471687e-05 0.0001172147 -235.43928 0 1136400 -235.43928 -235.43928 4.0330296e-07 -1.2905343e-06 -8.067099e-07 3.3071531e-06 -235.43928 0 1136500 -235.43928 -235.43928 5.6128472e-07 -3.2438965e-07 1.0531875e-07 1.902925e-06 -235.43928 0 1136600 -235.43928 -235.43928 6.9246717e-09 -2.7390738e-07 4.2685187e-07 -1.3217047e-07 -235.43928 0 1136684 -235.43928 -235.43928 1.3205408e-08 2.2085067e-08 5.8032148e-08 -4.050099e-08 -235.43928 0 Loop time of 0.287635 on 1 procs for 817 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 = -235.439166129 -235.439280885 -235.439280885 Force two-norm initial, final = 0.19313 1.8064e-10 Force max component initial, final = 0.186389 1.24424e-10 Final line search alpha, max atom move = 1 1.24424e-10 Iterations, force evaluations = 817 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22416 | 0.22416 | 0.22416 | 0.0 | 77.93 Neigh | 0.006413 | 0.006413 | 0.006413 | 0.0 | 2.23 Comm | 0.012882 | 0.012882 | 0.012882 | 0.0 | 4.48 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.05 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.26 Other | | 0.04331 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 28 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 : 1136684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136684 -235.45125 -235.45125 -26.961159 32.343165 -39.837742 -73.388901 -235.45125 0 1136700 -235.45151 -235.45151 58.629315 53.99249 54.760327 67.135127 -235.45151 0 1136800 -235.45161 -235.45161 0.12213429 0.20918655 0.22092755 -0.063711219 -235.45161 0 1136900 -235.45161 -235.45161 -0.22892318 -0.27231663 -0.14074153 -0.27371139 -235.45161 0 1137000 -235.45161 -235.45161 -0.071336031 -0.15216307 0.017174511 -0.079019535 -235.45161 0 1137100 -235.45161 -235.45161 0.10707 0.074537312 0.16587291 0.080799778 -235.45161 0 1137200 -235.45161 -235.45161 -0.0014184313 -0.006338865 0.00050179121 0.0015817798 -235.45161 0 1137300 -235.45161 -235.45161 -1.9748862e-05 -0.00024733362 -8.5692412e-06 0.00019665627 -235.45161 0 1137335 -235.45161 -235.45161 0.00011039389 -7.2366551e-06 -0.00021333231 0.00055175064 -235.45161 0 Loop time of 0.258525 on 1 procs for 651 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451254412 -235.451611413 -235.451611413 Force two-norm initial, final = 0.195609 1.46973e-06 Force max component initial, final = 0.157303 1.18287e-06 Final line search alpha, max atom move = 1 1.18287e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18547 | 0.18547 | 0.18547 | 0.0 | 71.74 Neigh | 0.019686 | 0.019686 | 0.019686 | 0.0 | 7.61 Comm | 0.01471 | 0.01471 | 0.01471 | 0.0 | 5.69 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.04 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.21 Other | | 0.038 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 90 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 : 1137335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137335 -235.45754 -235.45754 -78.098079 -24.38637 -66.674642 -143.23322 -235.45754 0 1137400 -235.45867 -235.45867 -1.007795 0.54191996 0.29879522 -3.8641001 -235.45867 0 1137500 -235.4587 -235.4587 -0.50659611 -0.39375326 -0.72542395 -0.40061113 -235.4587 0 1137600 -235.4587 -235.4587 -0.057734289 -0.25235105 -0.10992502 0.1890732 -235.4587 0 1137700 -235.4587 -235.4587 0.024396409 0.038419818 -0.0086766659 0.043446074 -235.4587 0 1137800 -235.4587 -235.4587 0.033679013 0.050129437 0.033061191 0.017846412 -235.4587 0 1137900 -235.4587 -235.4587 0.014783441 0.017450989 -0.0010082639 0.027907597 -235.4587 0 1138000 -235.4587 -235.4587 0.043257779 0.054518436 0.02579012 0.049464781 -235.4587 0 1138100 -235.4587 -235.4587 -0.0022285342 -0.0023237888 -0.0021333374 -0.0022284764 -235.4587 0 1138182 -235.4587 -235.4587 2.4809158e-07 8.1038198e-08 2.0866115e-07 4.545754e-07 -235.4587 0 Loop time of 0.480442 on 1 procs for 847 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.457538715 -235.458702044 -235.458702044 Force two-norm initial, final = 0.348585 3.1093e-09 Force max component initial, final = 0.306998 9.7454e-10 Final line search alpha, max atom move = 0.5 4.8727e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.348 | 0.348 | 0.348 | 0.0 | 72.43 Neigh | 0.026293 | 0.026293 | 0.026293 | 0.0 | 5.47 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 5.05 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.16 Other | | 0.08098 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 112 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138182 -235.46142 -235.46142 -90.439697 -38.134088 -78.501557 -154.68345 -235.46142 0 1138200 -235.4625 -235.4625 0.056595196 -3.7998611 -9.648666 13.618313 -235.4625 0 1138300 -235.46266 -235.46266 -0.56209315 -0.58651747 -0.63733509 -0.46242689 -235.46266 0 1138400 -235.46267 -235.46267 -0.049117847 -0.1488672 0.18515546 -0.1836418 -235.46267 0 1138500 -235.46267 -235.46267 -0.018245427 -0.014028908 -0.030842209 -0.0098651634 -235.46267 0 1138600 -235.46267 -235.46267 -0.0066364013 -0.0089546155 -0.0082865467 -0.0026680417 -235.46267 0 1138700 -235.46267 -235.46267 0.0030892532 0.0033831761 0.0038513879 0.0020331955 -235.46267 0 1138800 -235.46267 -235.46267 -6.8510027e-05 -6.4521293e-05 -8.037569e-05 -6.0633099e-05 -235.46267 0 1138900 -235.46267 -235.46267 -2.2481282e-06 -3.2528775e-06 -3.0132104e-06 -4.7829675e-07 -235.46267 0 1139000 -235.46267 -235.46267 4.5367653e-07 2.3343094e-06 1.8164194e-06 -2.7896992e-06 -235.46267 0 1139100 -235.46267 -235.46267 5.1261039e-08 1.0989516e-08 -1.0066774e-07 2.4346134e-07 -235.46267 0 1139200 -235.46267 -235.46267 -6.2901901e-08 -3.0939419e-08 -5.6603158e-08 -1.0116313e-07 -235.46267 0 1139240 -235.46267 -235.46267 4.0013519e-09 3.9200653e-09 3.978633e-09 4.1053574e-09 -235.46267 0 Loop time of 0.686985 on 1 procs for 1058 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.461424865 -235.462671751 -235.462671751 Force two-norm initial, final = 0.386448 2.96563e-11 Force max component initial, final = 0.331493 8.79964e-12 Final line search alpha, max atom move = 0.5 4.39982e-12 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53089 | 0.53089 | 0.53089 | 0.0 | 77.28 Neigh | 0.052617 | 0.052617 | 0.052617 | 0.0 | 7.66 Comm | 0.026795 | 0.026795 | 0.026795 | 0.0 | 3.90 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.15 Other | | 0.07547 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 106 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139240 -235.45768 -235.45768 -43.598616 -5.7791249 -77.833646 -47.183077 -235.45768 0 1139300 -235.45775 -235.45775 0.09988345 -0.036051529 0.062735949 0.27296593 -235.45775 0 1139400 -235.45775 -235.45775 0.016261119 -0.094251407 0.012466569 0.1305682 -235.45775 0 1139500 -235.45775 -235.45775 0.0097367961 0.022936434 0.013105682 -0.0068317281 -235.45775 0 1139600 -235.45775 -235.45775 -0.0025237969 -0.0029086468 -0.0020206131 -0.0026421309 -235.45775 0 1139617 -235.45775 -235.45775 3.4431703e-05 -0.00017200957 0.00024722735 2.8077331e-05 -235.45775 0 Loop time of 0.123643 on 1 procs for 377 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.457677124 -235.457754681 -235.457754681 Force two-norm initial, final = 0.195783 1.56252e-06 Force max component initial, final = 0.166773 5.2986e-07 Final line search alpha, max atom move = 0.5 2.6493e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094762 | 0.094762 | 0.094762 | 0.0 | 76.64 Neigh | 0.0056548 | 0.0056548 | 0.0056548 | 0.0 | 4.57 Comm | 0.0053966 | 0.0053966 | 0.0053966 | 0.0 | 4.36 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.06 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.23 Other | | 0.01748 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1139617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139617 -235.43781 -235.43781 15.012577 21.463147 -62.442878 86.017461 -235.43781 0 1139700 -235.43842 -235.43842 -0.53742568 -0.34569294 -0.19744238 -1.0691417 -235.43842 0 1139800 -235.43844 -235.43844 -0.35341516 -1.2882365 -0.046555488 0.27454656 -235.43844 0 1139900 -235.43844 -235.43844 0.16469879 0.13793456 0.156413 0.19974881 -235.43844 0 1140000 -235.43844 -235.43844 0.0068951248 0.028969975 0.003325053 -0.011609654 -235.43844 0 1140100 -235.43844 -235.43844 0.00016686271 -0.00014032416 0.00015278766 0.00048812462 -235.43844 0 1140200 -235.43844 -235.43844 0.00041668806 0.00052907692 0.00035177783 0.00036920942 -235.43844 0 1140300 -235.43844 -235.43844 7.0520621e-07 -1.9922908e-07 1.3693419e-06 9.455058e-07 -235.43844 0 1140324 -235.43844 -235.43844 6.9955076e-08 7.0126726e-08 7.039946e-08 6.9339044e-08 -235.43844 0 Loop time of 0.274096 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.43781277 -235.438436631 -235.438436631 Force two-norm initial, final = 0.238807 7.97419e-10 Force max component initial, final = 0.184291 2.16452e-10 Final line search alpha, max atom move = 0.5 1.08226e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18684 | 0.18684 | 0.18684 | 0.0 | 68.17 Neigh | 0.037297 | 0.037297 | 0.037297 | 0.0 | 13.61 Comm | 0.013657 | 0.013657 | 0.013657 | 0.0 | 4.98 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.22 Other | | 0.03558 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 168 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 : 1140324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140324 -235.40378 -235.40378 79.937697 49.67187 -28.005717 218.14694 -235.40378 0 1140400 -235.40639 -235.40639 8.3577191e-05 0.47432147 -0.71823241 0.24416166 -235.40639 0 1140500 -235.40643 -235.40643 -0.23758396 -0.4924368 0.39068252 -0.6109976 -235.40643 0 1140600 -235.40643 -235.40643 -0.20004462 -0.26556701 -0.25029881 -0.08426805 -235.40643 0 1140700 -235.40643 -235.40643 -0.073478957 -0.094793276 -0.058063162 -0.067580432 -235.40643 0 1140800 -235.40643 -235.40643 0.022370543 0.029229763 0.029969931 0.0079119354 -235.40643 0 1140900 -235.40643 -235.40643 -2.2918579e-06 6.2898299e-05 -0.0001084781 3.8704231e-05 -235.40643 0 1141000 -235.40643 -235.40643 -0.00014250921 -0.00014336305 -4.9703679e-05 -0.0002344609 -235.40643 0 1141100 -235.40643 -235.40643 2.6298619e-05 3.6407065e-05 6.1991019e-05 -1.9502228e-05 -235.40643 0 1141200 -235.40643 -235.40643 -6.0062905e-06 -2.5722795e-06 4.538031e-06 -1.9984623e-05 -235.40643 0 1141300 -235.40643 -235.40643 -9.2508715e-06 -1.0226398e-05 -1.0624069e-05 -6.9021476e-06 -235.40643 0 1141400 -235.40643 -235.40643 1.352171e-07 2.1152655e-06 -1.0804646e-06 -6.2914954e-07 -235.40643 0 1141444 -235.40643 -235.40643 5.3711727e-08 6.2570077e-08 4.8840426e-08 4.9724677e-08 -235.40643 0 Loop time of 0.456704 on 1 procs for 1120 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.403777747 -235.4064304 -235.4064304 Force two-norm initial, final = 0.496545 2.01934e-10 Force max component initial, final = 0.467372 1.34076e-10 Final line search alpha, max atom move = 1 1.34076e-10 Iterations, force evaluations = 1120 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34029 | 0.34029 | 0.34029 | 0.0 | 74.51 Neigh | 0.033764 | 0.033764 | 0.033764 | 0.0 | 7.39 Comm | 0.020223 | 0.020223 | 0.020223 | 0.0 | 4.43 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.05 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.23 Other | | 0.06117 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 151 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 : 1141444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141444 -235.36256 -235.36256 141.02316 80.53463 26.566734 315.96811 -235.36256 0 1141500 -235.36661 -235.36661 -4.518686 -7.1442705 -10.796906 4.3851182 -235.36661 0 1141600 -235.36693 -235.36693 0.20014167 1.2480932 -2.6255189 1.9778508 -235.36693 0 1141700 -235.36697 -235.36697 -0.019597367 0.0075850512 0.028570703 -0.094947854 -235.36697 0 1141800 -235.36697 -235.36697 0.0031493587 0.044270809 -0.016588717 -0.018234015 -235.36697 0 1141900 -235.36697 -235.36697 0.00018497777 -3.4812276e-05 0.00064195516 -5.2209588e-05 -235.36697 0 1141951 -235.36697 -235.36697 1.6055836e-05 0.00060583591 -0.00011175218 -0.00044591622 -235.36697 0 Loop time of 0.216398 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.362558404 -235.366968953 -235.366968953 Force two-norm initial, final = 0.716189 1.63486e-06 Force max component initial, final = 0.677028 1.2986e-06 Final line search alpha, max atom move = 1 1.2986e-06 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12951 | 0.12951 | 0.12951 | 0.0 | 59.85 Neigh | 0.04941 | 0.04941 | 0.04941 | 0.0 | 22.83 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 5.36 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.03 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.20 Other | | 0.02537 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 214 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 : 1141951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141951 -235.31916 -235.31916 186.92867 82.520251 99.363371 378.90237 -235.31916 0 1142000 -235.32362 -235.32362 7.9266246 7.1118332 6.4237027 10.244338 -235.32362 0 1142100 -235.3241 -235.3241 -0.97688882 -1.5484179 -1.7114807 0.32923215 -235.3241 0 1142200 -235.32413 -235.32413 0.13996198 0.59734484 0.14657051 -0.32402942 -235.32413 0 1142300 -235.32413 -235.32413 -0.10291807 -0.11264745 0.30571586 -0.50182261 -235.32413 0 1142400 -235.32413 -235.32413 0.043879112 0.1078223 0.068557634 -0.044742596 -235.32413 0 1142500 -235.32413 -235.32413 0.020780819 0.029716397 0.02964421 0.0029818498 -235.32413 0 1142600 -235.32413 -235.32413 -0.0014773989 -0.0036131268 0.00026953946 -0.0010886095 -235.32413 0 1142606 -235.32413 -235.32413 -0.0025841882 -0.0016212621 0.00094392823 -0.0070752307 -235.32413 0 Loop time of 0.303316 on 1 procs for 655 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319164877 -235.324134022 -235.324134022 Force two-norm initial, final = 0.871627 1.63855e-05 Force max component initial, final = 0.812111 1.51597e-05 Final line search alpha, max atom move = 1 1.51597e-05 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20214 | 0.20214 | 0.20214 | 0.0 | 66.64 Neigh | 0.052454 | 0.052454 | 0.052454 | 0.0 | 17.29 Comm | 0.014313 | 0.014313 | 0.014313 | 0.0 | 4.72 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.04 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.18 Other | | 0.03377 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 259 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142606 -235.27511 -235.27511 221.22122 93.176387 144.56848 425.9188 -235.27511 0 1142700 -235.28067 -235.28067 5.2470639 6.6191163 7.4651953 1.6568802 -235.28067 0 1142800 -235.28074 -235.28074 -5.3929191 -4.5894545 -4.2180217 -7.3712813 -235.28074 0 1142900 -235.28079 -235.28079 -2.6609989 -6.3277921 -8.4354194 6.7802148 -235.28079 0 1143000 -235.28106 -235.28106 -7.1046112 -3.0741114 -0.98260941 -17.257113 -235.28106 0 1143100 -235.2811 -235.2811 -1.267866 -2.8172583 -3.2253564 2.2390166 -235.2811 0 1143200 -235.28111 -235.28111 0.31235052 0.61638795 0.053960264 0.26670335 -235.28111 0 1143300 -235.28111 -235.28111 -0.066128973 -0.048708499 -0.0011442603 -0.14853416 -235.28111 0 1143400 -235.28111 -235.28111 -4.2311276e-05 -3.4349091e-05 -0.00013588836 4.3303625e-05 -235.28111 0 1143500 -235.28111 -235.28111 -2.0338704e-07 7.965698e-07 -5.3892952e-08 -1.352838e-06 -235.28111 0 1143595 -235.28111 -235.28111 -2.6221958e-08 -3.5049402e-08 -1.1144884e-08 -3.2471588e-08 -235.28111 0 Loop time of 0.528871 on 1 procs for 989 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.275114255 -235.28111343 -235.28111343 Force two-norm initial, final = 0.998789 1.08559e-10 Force max component initial, final = 0.913223 7.52166e-11 Final line search alpha, max atom move = 1 7.52166e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.276 | 0.276 | 0.276 | 0.0 | 52.19 Neigh | 0.16665 | 0.16665 | 0.16665 | 0.0 | 31.51 Comm | 0.030419 | 0.030419 | 0.030419 | 0.0 | 5.75 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.17 Other | | 0.05475 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 727 Dangerous builds = 638 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143595 -235.237 -235.237 251.65162 114.38184 176.28177 464.29124 -235.237 0 1143600 -235.23873 -235.23873 -310.64809 -141.51551 -311.22731 -479.20144 -235.23873 0 1143700 -235.2431 -235.2431 -17.190316 -23.80639 -25.612495 -2.1520645 -235.2431 0 1143800 -235.2436 -235.2436 0.87614526 1.142662 1.2254745 0.26029928 -235.2436 0 1143900 -235.24373 -235.24373 -1.0408828 -1.9725923 -5.2309242 4.080868 -235.24373 0 1144000 -235.24377 -235.24377 -1.7218789 -1.6032362 -1.9309823 -1.6314182 -235.24377 0 1144100 -235.24377 -235.24377 0.13556155 0.13622994 0.14335869 0.12709602 -235.24377 0 1144200 -235.24377 -235.24377 -0.0044068942 0.0030936684 -0.014668136 -0.0016462146 -235.24377 0 1144300 -235.24377 -235.24377 -0.0052941664 -0.0052432259 -0.0053305338 -0.0053087396 -235.24377 0 1144400 -235.24377 -235.24377 0.00015704285 -0.00016645579 -0.00053185204 0.0011694364 -235.24377 0 1144405 -235.24377 -235.24377 0.00016245953 0.00043617621 0.00036184759 -0.00031064522 -235.24377 0 Loop time of 0.41758 on 1 procs for 810 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.237000113 -235.243766643 -235.243766643 Force two-norm initial, final = 1.10719 1.61445e-06 Force max component initial, final = 0.995943 9.36438e-07 Final line search alpha, max atom move = 1 9.36438e-07 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25408 | 0.25408 | 0.25408 | 0.0 | 60.85 Neigh | 0.10594 | 0.10594 | 0.10594 | 0.0 | 25.37 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 4.64 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.15 Other | | 0.0374 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 472 Dangerous builds = 420 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144405 -235.20827 -235.20827 246.99413 124.16835 176.51602 440.29801 -235.20827 0 1144500 -235.21319 -235.21319 -13.377399 -8.0914233 -8.0762765 -23.964498 -235.21319 0 1144600 -235.21328 -235.21328 -3.645996 -6.7087035 -6.9193233 2.6900386 -235.21328 0 1144700 -235.2133 -235.2133 0.44876292 0.24243111 0.57063774 0.53321991 -235.2133 0 1144800 -235.2133 -235.2133 -0.0083763575 -0.080326726 0.021076968 0.034120686 -235.2133 0 1144900 -235.2133 -235.2133 -0.00059304258 -0.087583431 0.028058274 0.05774603 -235.2133 0 1145000 -235.2133 -235.2133 0.015423191 0.0099623927 0.031842896 0.0044642836 -235.2133 0 1145100 -235.2133 -235.2133 -0.011338372 -0.02437161 -0.019083387 0.0094398817 -235.2133 0 1145200 -235.2133 -235.2133 0.00084945338 0.00074151452 0.0056458191 -0.0038389735 -235.2133 0 1145300 -235.2133 -235.2133 0.0020113063 0.006376994 -0.0056392611 0.0052961861 -235.2133 0 1145400 -235.2133 -235.2133 0.0023267455 0.0017213575 0.0070385671 -0.001779688 -235.2133 0 1145500 -235.2133 -235.2133 4.5029678e-05 -0.00061714929 0.00041667398 0.00033556435 -235.2133 0 1145600 -235.2133 -235.2133 -0.00014326904 0.0002070902 -0.00060071191 -3.6185411e-05 -235.2133 0 1145700 -235.2133 -235.2133 -1.4560747e-05 -2.3517118e-05 -1.8046668e-05 -2.1184553e-06 -235.2133 0 1145800 -235.2133 -235.2133 -1.1014167e-07 -4.8791342e-06 8.1212064e-07 3.7365885e-06 -235.2133 0 1145843 -235.2133 -235.2133 1.5447232e-09 -1.0953525e-08 -8.2735363e-09 2.3861231e-08 -235.2133 0 Loop time of 0.520974 on 1 procs for 1438 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 = -235.208266707 -235.213303419 -235.213303419 Force two-norm initial, final = 1.06295 6.63801e-10 Force max component initial, final = 0.94493 1.60063e-10 Final line search alpha, max atom move = 0.5 8.00314e-11 Iterations, force evaluations = 1438 2875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38292 | 0.38292 | 0.38292 | 0.0 | 73.50 Neigh | 0.038611 | 0.038611 | 0.038611 | 0.0 | 7.41 Comm | 0.024112 | 0.024112 | 0.024112 | 0.0 | 4.63 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.04 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.24 Other | | 0.07385 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 189 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 : 1145843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145843 -235.18744 -235.18744 314.2367 200.86016 217.89307 523.95686 -235.18744 0 1145900 -235.19478 -235.19478 -65.300984 -49.979184 -80.750702 -65.173067 -235.19478 0 1146000 -235.19497 -235.19497 -1.6576119 -2.8659299 -0.52240765 -1.5844981 -235.19497 0 1146100 -235.19498 -235.19498 -0.99912999 -0.86753156 -1.2795432 -0.85031524 -235.19498 0 1146200 -235.19498 -235.19498 0.21854295 0.30851777 0.17167035 0.17544072 -235.19498 0 1146300 -235.19498 -235.19498 0.079824483 0.090996648 0.1033837 0.045093105 -235.19498 0 1146368 -235.19498 -235.19498 0.001595654 -0.0003043742 -0.002147869 0.007239205 -235.19498 0 Loop time of 0.205633 on 1 procs for 525 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.187442355 -235.194984973 -235.194984973 Force two-norm initial, final = 1.30462 2.88173e-05 Force max component initial, final = 1.12493 1.55396e-05 Final line search alpha, max atom move = 1 1.55396e-05 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13965 | 0.13965 | 0.13965 | 0.0 | 67.91 Neigh | 0.028414 | 0.028414 | 0.028414 | 0.0 | 13.82 Comm | 0.010176 | 0.010176 | 0.010176 | 0.0 | 4.95 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.22 Other | | 0.02685 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146368 -235.19819 -235.19819 -97.81235 -81.503739 -58.846093 -153.08722 -235.19819 0 1146400 -235.19843 -235.19843 17.576472 23.295053 23.300159 6.1342042 -235.19843 0 1146500 -235.1987 -235.1987 -11.218178 -10.243372 -10.337352 -13.073809 -235.1987 0 1146600 -235.19878 -235.19878 -2.3625005 -5.8186904 -5.6458624 4.3770512 -235.19878 0 1146700 -235.19885 -235.19885 1.5065834 1.789687 1.7713028 0.95876048 -235.19885 0 1146800 -235.19888 -235.19888 -1.8858724 -0.68327268 -0.82900026 -4.1453443 -235.19888 0 1146900 -235.19888 -235.19888 0.093226548 0.019998862 0.088076855 0.17160393 -235.19888 0 1147000 -235.19888 -235.19888 0.018940414 0.034381076 -0.02564336 0.048083526 -235.19888 0 1147100 -235.19888 -235.19888 0.0013414934 -0.0094922644 0.01374623 -0.00022948525 -235.19888 0 1147200 -235.19888 -235.19888 0.00071966041 0.00079496654 0.00064990871 0.00071410598 -235.19888 0 1147300 -235.19888 -235.19888 -1.4069624e-05 -1.0428087e-05 -1.4894295e-05 -1.6886489e-05 -235.19888 0 1147311 -235.19888 -235.19888 4.378688e-08 6.8102943e-08 9.9052224e-07 -9.2726455e-07 -235.19888 0 Loop time of 0.461509 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 = -235.198190642 -235.198879886 -235.198879886 Force two-norm initial, final = 0.396555 1.23427e-08 Force max component initial, final = 0.328849 2.90334e-09 Final line search alpha, max atom move = 1 2.90334e-09 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24502 | 0.24502 | 0.24502 | 0.0 | 53.09 Neigh | 0.14134 | 0.14134 | 0.14134 | 0.0 | 30.63 Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 5.71 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.04 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.17 Other | | 0.04783 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 688 Dangerous builds = 664 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147311 -235.18563 -235.18563 331.32411 240.92925 227.34268 525.70041 -235.18563 0 1147400 -235.19235 -235.19235 10.606221 20.840549 20.79838 -9.8202675 -235.19235 0 1147500 -235.19246 -235.19246 -1.8263177 -4.1211139 -0.59939291 -0.75844619 -235.19246 0 1147600 -235.1925 -235.1925 -0.20687168 -0.35356283 0.066918367 -0.33397057 -235.1925 0 1147700 -235.1925 -235.1925 -0.017823687 -0.066965181 0.046572263 -0.033078142 -235.1925 0 1147762 -235.1925 -235.1925 -0.0065043484 -0.0094348189 -0.0038390036 -0.0062392227 -235.1925 0 Loop time of 0.223449 on 1 procs for 451 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.185630188 -235.192501619 -235.192501619 Force two-norm initial, final = 1.34586 5.42615e-05 Force max component initial, final = 1.12908 2.02723e-05 Final line search alpha, max atom move = 1 2.02723e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12309 | 0.12309 | 0.12309 | 0.0 | 55.09 Neigh | 0.063013 | 0.063013 | 0.063013 | 0.0 | 28.20 Comm | 0.012458 | 0.012458 | 0.012458 | 0.0 | 5.58 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.18 Other | | 0.02442 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 273 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147762 -235.1925 -235.1925 258.62757 196.80993 209.45821 369.61455 -235.1925 0 1147800 -235.19402 -235.19402 -6.9977975 0.21872926 0.41707223 -21.629194 -235.19402 0 1147900 -235.19438 -235.19438 16.08836 12.213698 12.180279 23.871102 -235.19438 0 1148000 -235.19448 -235.19448 -8.7024849 -10.898585 -10.913195 -4.2956754 -235.19448 0 1148100 -235.19453 -235.19453 -2.2445844 0.49514445 0.51784695 -7.7467447 -235.19453 0 1148200 -235.19471 -235.19471 0.46027143 0.17090274 0.3058955 0.90401605 -235.19471 0 1148300 -235.19472 -235.19472 2.1132013 1.5643671 2.5274428 2.2477941 -235.19472 0 1148400 -235.19472 -235.19472 -0.041935041 -0.091622707 -0.040808695 0.0066262781 -235.19472 0 1148500 -235.19472 -235.19472 0.0043203322 -0.022748718 0.040099484 -0.0043897698 -235.19472 0 1148600 -235.19472 -235.19472 0.00054604358 0.0041248805 0.0043847731 -0.0068715229 -235.19472 0 1148667 -235.19472 -235.19472 -0.0012746487 0.00058645184 0.0068213643 -0.011231762 -235.19472 0 Loop time of 0.483002 on 1 procs for 905 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 = -235.192503887 -235.194724543 -235.194724543 Force two-norm initial, final = 1.01093 2.83126e-05 Force max component initial, final = 0.794233 2.41364e-05 Final line search alpha, max atom move = 1 2.41364e-05 Iterations, force evaluations = 905 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23461 | 0.23461 | 0.23461 | 0.0 | 48.57 Neigh | 0.17278 | 0.17278 | 0.17278 | 0.0 | 35.77 Comm | 0.028522 | 0.028522 | 0.028522 | 0.0 | 5.91 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.15 Other | | 0.04621 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 824 Dangerous builds = 785 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148667 -235.19598 -235.19598 232.61149 183.1563 193.35777 321.32039 -235.19598 0 1148700 -235.19719 -235.19719 10.438906 11.839636 11.838392 7.6386905 -235.19719 0 1148800 -235.19748 -235.19748 6.4366501 5.0261334 4.5862342 9.6975826 -235.19748 0 1148900 -235.19751 -235.19751 -0.085624261 0.29083066 0.047323931 -0.59502738 -235.19751 0 1149000 -235.19751 -235.19751 0.015261744 0.045484191 -0.04318833 0.043489373 -235.19751 0 1149100 -235.19751 -235.19751 0.061535345 -0.00069948159 0.19196331 -0.0066577912 -235.19751 0 1149200 -235.19751 -235.19751 0.036510143 0.032725109 0.033666798 0.043138521 -235.19751 0 1149300 -235.19751 -235.19751 0.021126052 0.035810528 0.0039402885 0.023627341 -235.19751 0 1149400 -235.19751 -235.19751 0.12269005 0.13234955 0.097634777 0.13808582 -235.19751 0 1149500 -235.19751 -235.19751 0.0097839274 0.0098231583 0.013480081 0.0060485429 -235.19751 0 1149600 -235.19751 -235.19751 3.734998e-05 -8.1306904e-05 0.0002763417 -8.2984853e-05 -235.19751 0 1149665 -235.19751 -235.19751 -1.646893e-05 1.3868613e-05 1.5965928e-05 -7.9241331e-05 -235.19751 0 Loop time of 0.379808 on 1 procs for 998 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 = -235.195982596 -235.197514462 -235.197514462 Force two-norm initial, final = 0.900838 3.98637e-07 Force max component initial, final = 0.690697 1.70352e-07 Final line search alpha, max atom move = 1 1.70352e-07 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26268 | 0.26268 | 0.26268 | 0.0 | 69.16 Neigh | 0.046899 | 0.046899 | 0.046899 | 0.0 | 12.35 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 4.89 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.05 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.23 Other | | 0.05061 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 232 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149665 -235.19908 -235.19908 196.69114 160.17038 161.93993 267.9631 -235.19908 0 1149700 -235.20002 -235.20002 -16.418098 -11.077123 -11.1067 -27.070472 -235.20002 0 1149800 -235.20011 -235.20011 0.33647276 2.9746263 -6.906486 4.941278 -235.20011 0 1149900 -235.20011 -235.20011 0.058925401 -0.039856786 0.1749254 0.041707588 -235.20011 0 1150000 -235.20011 -235.20011 -0.0041484908 0.042815258 0.013010267 -0.068270998 -235.20011 0 1150100 -235.20011 -235.20011 0.001030725 0.0054040847 0.00031439354 -0.0026263031 -235.20011 0 1150167 -235.20011 -235.20011 -0.010578578 -0.0073250888 -0.0109055 -0.013505144 -235.20011 0 Loop time of 0.211674 on 1 procs for 502 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 = -235.199077859 -235.200113848 -235.200113848 Force two-norm initial, final = 0.75928 4.17156e-05 Force max component initial, final = 0.57618 2.90423e-05 Final line search alpha, max atom move = 1 2.90423e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14163 | 0.14163 | 0.14163 | 0.0 | 66.91 Neigh | 0.030934 | 0.030934 | 0.030934 | 0.0 | 14.61 Comm | 0.010475 | 0.010475 | 0.010475 | 0.0 | 4.95 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.04 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.22 Other | | 0.02807 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 130 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150167 -235.20142 -235.20142 136.05447 111.37156 112.15373 184.63813 -235.20142 0 1150200 -235.2018 -235.2018 -1.9485556 2.1018309 2.0434526 -9.9909503 -235.2018 0 1150300 -235.2019 -235.2019 -4.4337372 -4.9784387 -2.1254395 -6.1973334 -235.2019 0 1150400 -235.2019 -235.2019 0.11793035 0.40676273 0.029389774 -0.082361459 -235.2019 0 1150500 -235.2019 -235.2019 0.0087349879 0.010465487 0.009230242 0.006509235 -235.2019 0 1150600 -235.2019 -235.2019 0.00025164682 0.0026168204 0.00069105064 -0.0025529306 -235.2019 0 1150700 -235.2019 -235.2019 -3.9288127e-05 -0.0025185778 -0.00023643679 0.0026371502 -235.2019 0 1150800 -235.2019 -235.2019 -1.8074655e-05 0.00015603681 5.2651928e-06 -0.00021552597 -235.2019 0 1150900 -235.2019 -235.2019 -4.4065089e-07 9.5572325e-06 -1.2861605e-05 1.9824203e-06 -235.2019 0 1150907 -235.2019 -235.2019 3.5341818e-05 -1.0537779e-05 5.1900583e-05 6.4662651e-05 -235.2019 0 Loop time of 0.263066 on 1 procs for 740 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 = -235.2014237 -235.20190011 -235.20190011 Force two-norm initial, final = 0.524824 1.80214e-07 Force max component initial, final = 0.397116 1.39086e-07 Final line search alpha, max atom move = 1 1.39086e-07 Iterations, force evaluations = 740 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18231 | 0.18231 | 0.18231 | 0.0 | 69.30 Neigh | 0.032909 | 0.032909 | 0.032909 | 0.0 | 12.51 Comm | 0.013072 | 0.013072 | 0.013072 | 0.0 | 4.97 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.05 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.24 Other | | 0.03401 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 148 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 : 1150907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150907 -235.20262 -235.20262 65.824489 53.119068 54.944812 89.409589 -235.20262 0 1151000 -235.20273 -235.20273 0.85396726 -0.85937606 2.7370996 0.68417828 -235.20273 0 1151100 -235.20273 -235.20273 -0.027035928 -0.029453147 -0.02164734 -0.030007296 -235.20273 0 1151200 -235.20273 -235.20273 0.000945001 0.0007230691 0.0010987649 0.001013169 -235.20273 0 1151285 -235.20273 -235.20273 -5.9191348e-05 0.0017859048 -0.0016372817 -0.00032619722 -235.20273 0 Loop time of 0.150005 on 1 procs for 378 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 = -235.202623632 -235.202729611 -235.202729611 Force two-norm initial, final = 0.253969 5.33273e-06 Force max component initial, final = 0.192334 3.84205e-06 Final line search alpha, max atom move = 1 3.84205e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10491 | 0.10491 | 0.10491 | 0.0 | 69.94 Neigh | 0.017133 | 0.017133 | 0.017133 | 0.0 | 11.42 Comm | 0.0071805 | 0.0071805 | 0.0071805 | 0.0 | 4.79 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.03 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.22 Other | | 0.02039 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 78 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 : 1151285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151285 -235.20274 -235.20274 0.85747188 0.6785159 0.71394396 1.1799558 -235.20274 0 1151300 -235.20274 -235.20274 -4.3782783e-05 0.0020921762 -0.0061992369 0.0039757124 -235.20274 0 1151400 -235.20274 -235.20274 0.00079189347 0.00068832375 0.00083831935 0.00084903733 -235.20274 0 1151470 -235.20274 -235.20274 0.00010111346 0.00010088273 9.8913083e-05 0.00010354456 -235.20274 0 Loop time of 0.0610821 on 1 procs for 185 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 = -235.202738564 -235.202738582 -235.202738582 Force two-norm initial, final = 0.00331911 4.06315e-07 Force max component initial, final = 0.00253848 2.22759e-07 Final line search alpha, max atom move = 1 2.22759e-07 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049056 | 0.049056 | 0.049056 | 0.0 | 80.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026524 | 0.0026524 | 0.0026524 | 0.0 | 4.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.05 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.25 Other | | 0.009193 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 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 : 1151470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151470 -235.20184 -235.20184 -64.236443 -52.186022 -53.927958 -86.595349 -235.20184 0 1151500 -235.20193 -235.20193 -0.61313673 0.59012726 -0.77669294 -1.6528445 -235.20193 0 1151600 -235.20194 -235.20194 0.60758083 0.071317727 1.4900042 0.26142062 -235.20194 0 1151700 -235.20194 -235.20194 0.015938332 0.048433989 0.019630035 -0.020249028 -235.20194 0 1151800 -235.20194 -235.20194 -0.083628029 -0.084920578 -0.12371501 -0.042248504 -235.20194 0 1151895 -235.20194 -235.20194 -0.0062928613 -0.0056782757 -0.0045238582 -0.0086764499 -235.20194 0 Loop time of 0.157881 on 1 procs for 425 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 = -235.201840333 -235.201938554 -235.201938554 Force two-norm initial, final = 0.2474 2.47911e-05 Force max component initial, final = 0.186296 1.86654e-05 Final line search alpha, max atom move = 1 1.86654e-05 Iterations, force evaluations = 425 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11763 | 0.11763 | 0.11763 | 0.0 | 74.50 Neigh | 0.0098073 | 0.0098073 | 0.0098073 | 0.0 | 6.21 Comm | 0.0072811 | 0.0072811 | 0.0072811 | 0.0 | 4.61 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.25 Other | | 0.02271 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 50 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 : 1151895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151895 -235.19972 -235.19972 -138.41972 -115.32693 -115.40049 -184.53175 -235.19972 0 1151900 -235.19981 -235.19981 15.42275 24.491729 24.393199 -2.6166768 -235.19981 0 1152000 -235.20017 -235.20017 -0.11967136 -0.16451277 -0.2278718 0.033370492 -235.20017 0 1152100 -235.20018 -235.20018 -0.40877674 -0.70467007 -0.69181063 0.17015047 -235.20018 0 1152200 -235.20018 -235.20018 0.089285499 0.050882827 0.15215653 0.064817136 -235.20018 0 1152300 -235.20018 -235.20018 0.032298936 0.065765958 0.079186068 -0.048055219 -235.20018 0 1152400 -235.20018 -235.20018 -0.0010579941 -0.01330472 -0.006759137 0.016889875 -235.20018 0 1152500 -235.20018 -235.20018 -1.7384061e-05 0.00013690511 1.3708239e-06 -0.00019042812 -235.20018 0 1152600 -235.20018 -235.20018 -6.4092242e-08 -2.5326665e-08 -1.2696781e-07 -3.9982255e-08 -235.20018 0 1152680 -235.20018 -235.20018 3.3052954e-05 1.1238596e-05 3.5650161e-05 5.2270105e-05 -235.20018 0 Loop time of 0.270284 on 1 procs for 785 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199719379 -235.200178483 -235.200178483 Force two-norm initial, final = 0.53178 1.38455e-07 Force max component initial, final = 0.396958 1.12433e-07 Final line search alpha, max atom move = 1 1.12433e-07 Iterations, force evaluations = 785 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19414 | 0.19414 | 0.19414 | 0.0 | 71.83 Neigh | 0.026069 | 0.026069 | 0.026069 | 0.0 | 9.65 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 4.80 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.05 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.23 Other | | 0.03634 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 110 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152680 -235.1966 -235.1966 -203.00479 -169.08541 -170.60825 -269.32072 -235.1966 0 1152700 -235.19748 -235.19748 -2.3454074 -4.1253571 -4.1035896 1.1927246 -235.19748 0 1152800 -235.19758 -235.19758 1.8626943 1.97877 1.749099 1.8602138 -235.19758 0 1152900 -235.1976 -235.1976 0.29896515 0.59179719 0.063259338 0.24183891 -235.1976 0 1153000 -235.1976 -235.1976 0.23519083 0.066267056 0.12252502 0.51678042 -235.1976 0 1153100 -235.1976 -235.1976 0.00089773544 -0.00060404508 0.0017904392 0.0015068122 -235.1976 0 1153200 -235.1976 -235.1976 0.0012089297 0.010050129 -0.0058507443 -0.00057259583 -235.1976 0 1153300 -235.1976 -235.1976 0.0010166694 0.0049900557 -0.0038341315 0.001894084 -235.1976 0 1153400 -235.1976 -235.1976 0.0011856958 0.0029559614 0.0032767069 -0.0026755809 -235.1976 0 1153500 -235.1976 -235.1976 -0.00043694354 -0.00017066165 -0.00052485204 -0.00061531693 -235.1976 0 1153600 -235.1976 -235.1976 -1.7177473e-05 -9.5288058e-05 7.7173645e-06 3.6038274e-05 -235.1976 0 1153700 -235.1976 -235.1976 1.7443684e-05 1.2743054e-05 1.8731479e-05 2.0856518e-05 -235.1976 0 1153742 -235.1976 -235.1976 9.6372957e-07 1.2159203e-07 2.3788149e-07 2.5317152e-06 -235.1976 0 Loop time of 0.38848 on 1 procs for 1062 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 = -235.19659547 -235.19759716 -235.19759716 Force two-norm initial, final = 0.77891 5.56854e-09 Force max component initial, final = 0.579253 5.44459e-09 Final line search alpha, max atom move = 1 5.44459e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27843 | 0.27843 | 0.27843 | 0.0 | 71.67 Neigh | 0.036968 | 0.036968 | 0.036968 | 0.0 | 9.52 Comm | 0.018586 | 0.018586 | 0.018586 | 0.0 | 4.78 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.05 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.23 Other | | 0.05342 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 164 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 : 1153742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153742 -235.19335 -235.19335 -236.30002 -190.48358 -201.96071 -316.45577 -235.19335 0 1153800 -235.19475 -235.19475 -3.7675857 -11.779071 -7.7160903 8.1924041 -235.19475 0 1153900 -235.1948 -235.1948 0.63829785 0.60080893 1.9090405 -0.59495588 -235.1948 0 1154000 -235.1948 -235.1948 0.084362219 0.07471213 0.14354503 0.034829501 -235.1948 0 1154100 -235.1948 -235.1948 0.0082428783 0.050902843 -0.042420035 0.016245827 -235.1948 0 1154200 -235.1948 -235.1948 -7.3108688e-05 -0.00012886121 -2.1205394e-06 -8.8344311e-05 -235.1948 0 1154263 -235.1948 -235.1948 2.6850203e-06 -4.1688138e-06 3.3468501e-06 8.8770244e-06 -235.1948 0 Loop time of 0.202844 on 1 procs for 521 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193348759 -235.194802761 -235.194802761 Force two-norm initial, final = 0.908339 2.37639e-08 Force max component initial, final = 0.680456 1.90857e-08 Final line search alpha, max atom move = 1 1.90857e-08 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13591 | 0.13591 | 0.13591 | 0.0 | 67.00 Neigh | 0.030187 | 0.030187 | 0.030187 | 0.0 | 14.88 Comm | 0.010252 | 0.010252 | 0.010252 | 0.0 | 5.05 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.21 Other | | 0.02599 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 134 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 : 1154263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154263 -235.19063 -235.19063 -246.73755 -190.35729 -211.7713 -338.08406 -235.19063 0 1154300 -235.19146 -235.19146 -13.578692 -1.0562237 -0.61108425 -39.068767 -235.19146 0 1154400 -235.19201 -235.19201 15.562694 9.5411181 9.5212131 27.62575 -235.19201 0 1154500 -235.1922 -235.1922 -11.254601 -14.064596 -14.126728 -5.5724778 -235.1922 0 1154600 -235.19228 -235.19228 -3.0192336 0.092018039 0.10357212 -9.2532911 -235.19228 0 1154700 -235.19251 -235.19251 0.52966291 1.449402 1.9407407 -1.801154 -235.19251 0 1154800 -235.19253 -235.19253 0.20965658 0.24962779 0.18844376 0.19089819 -235.19253 0 1154900 -235.19253 -235.19253 -0.033387213 -0.025539334 -0.013933226 -0.060689079 -235.19253 0 1154993 -235.19253 -235.19253 0.0050152691 0.016866924 0.0072185269 -0.0090396437 -235.19253 0 Loop time of 0.454905 on 1 procs for 730 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190633515 -235.192527827 -235.192527827 Force two-norm initial, final = 0.953621 4.76574e-05 Force max component initial, final = 0.726738 3.62436e-05 Final line search alpha, max atom move = 1 3.62436e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2051 | 0.2051 | 0.2051 | 0.0 | 45.09 Neigh | 0.1799 | 0.1799 | 0.1799 | 0.0 | 39.55 Comm | 0.027418 | 0.027418 | 0.027418 | 0.0 | 6.03 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.15 Other | | 0.04167 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 806 Dangerous builds = 769 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154993 -235.19295 -235.19295 -294.93388 -218.38855 -221.40094 -445.01216 -235.19295 0 1155000 -235.19363 -235.19363 -22.537351 19.784233 19.126432 -106.52272 -235.19363 0 1155100 -235.19643 -235.19643 29.728903 15.600217 16.377682 57.208811 -235.19643 0 1155200 -235.19732 -235.19732 -24.252341 -29.973181 -29.845526 -12.938318 -235.19732 0 1155300 -235.19767 -235.19767 -6.4343116 0.13375494 -0.19224334 -19.244446 -235.19767 0 1155400 -235.19807 -235.19807 5.9615462 3.1334229 3.3080696 11.443146 -235.19807 0 1155500 -235.19811 -235.19811 -5.6589614 -7.1790783 -7.1385209 -2.6592848 -235.19811 0 1155600 -235.19814 -235.19814 -1.8175015 0.516382 0.38634258 -6.355229 -235.19814 0 1155700 -235.19832 -235.19832 -31.617002 -31.73468 -29.416746 -33.69958 -235.19832 0 1155800 -235.19843 -235.19843 1.2580982 3.6846048 -1.2701919 1.3598819 -235.19843 0 1155900 -235.19844 -235.19844 -0.065566009 -0.067086846 -0.05577913 -0.073832051 -235.19844 0 1156000 -235.19844 -235.19844 -0.04366391 -0.10889442 -0.020339205 -0.0017581015 -235.19844 0 1156100 -235.19844 -235.19844 -0.0011858662 0.0022949412 -0.0034711969 -0.0023813429 -235.19844 0 1156125 -235.19844 -235.19844 -0.00024509677 -0.0015510086 0.0020866998 -0.0012709815 -235.19844 0 Loop time of 0.673082 on 1 procs for 1132 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192946155 -235.198436074 -235.198436074 Force two-norm initial, final = 1.17397 8.63698e-06 Force max component initial, final = 0.95626 4.48097e-06 Final line search alpha, max atom move = 1 4.48097e-06 Iterations, force evaluations = 1132 2263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29773 | 0.29773 | 0.29773 | 0.0 | 44.23 Neigh | 0.27456 | 0.27456 | 0.27456 | 0.0 | 40.79 Comm | 0.041048 | 0.041048 | 0.041048 | 0.0 | 6.10 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.14 Other | | 0.05861 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1252 Dangerous builds = 1112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156125 -235.21507 -235.21507 -285.96836 -183.51751 -208.22764 -466.15993 -235.21507 0 1156200 -235.21859 -235.21859 -51.971974 -63.454046 -64.135427 -28.326447 -235.21859 0 1156300 -235.22 -235.22 -11.639442 -0.73445214 -0.51444724 -33.669425 -235.22 0 1156400 -235.22047 -235.22047 15.070812 8.5226018 8.4872117 28.202622 -235.22047 0 1156500 -235.22098 -235.22098 -7.3774763 -6.3951966 -6.41514 -9.3220922 -235.22098 0 1156600 -235.22102 -235.22102 -2.0204243 -4.7657008 -4.8530584 3.5574863 -235.22102 0 1156700 -235.22114 -235.22114 -21.794225 -20.853843 -20.965895 -23.562937 -235.22114 0 1156800 -235.22133 -235.22133 -8.9744408 -8.87242 -6.838189 -11.212713 -235.22133 0 1156900 -235.22135 -235.22135 -0.30926028 -0.26972042 -0.4360174 -0.22204301 -235.22135 0 1157000 -235.22135 -235.22135 -0.039636744 -0.22388769 0.023914704 0.081062751 -235.22135 0 1157100 -235.22135 -235.22135 -0.015124046 -0.013530217 -0.0084304402 -0.023411482 -235.22135 0 1157200 -235.22135 -235.22135 -0.0073708744 -0.010065381 -0.0036986043 -0.0083486374 -235.22135 0 1157300 -235.22135 -235.22135 -0.0035884478 -0.0025677767 -0.0039623907 -0.0042351759 -235.22135 0 1157376 -235.22135 -235.22135 0.00023868618 0.00031006491 0.00020850234 0.0001974913 -235.22135 0 Loop time of 0.695743 on 1 procs for 1251 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.215074985 -235.221347608 -235.221347608 Force two-norm initial, final = 1.17461 9.1368e-07 Force max component initial, final = 1.00122 6.65573e-07 Final line search alpha, max atom move = 1 6.65573e-07 Iterations, force evaluations = 1251 2501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34516 | 0.34516 | 0.34516 | 0.0 | 49.61 Neigh | 0.2468 | 0.2468 | 0.2468 | 0.0 | 35.47 Comm | 0.039413 | 0.039413 | 0.039413 | 0.0 | 5.66 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.15 Other | | 0.06313 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 1111 Dangerous builds = 1011 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157376 -235.24902 -235.24902 -221.78947 -116.69427 -168.01946 -380.65469 -235.24902 0 1157400 -235.25223 -235.25223 3.5284098 -18.511185 -14.193514 43.289929 -235.25223 0 1157500 -235.25268 -235.25268 2.6966121 2.0899865 1.5608022 4.4390475 -235.25268 0 1157600 -235.2527 -235.2527 0.30062205 -1.5064019 2.3816795 0.026588526 -235.2527 0 1157700 -235.2527 -235.2527 0.0061825132 0.024350555 0.045586605 -0.051389621 -235.2527 0 1157800 -235.2527 -235.2527 0.058697671 0.03947496 0.10936441 0.027253646 -235.2527 0 1157900 -235.2527 -235.2527 0.054840671 0.13976356 -0.009071272 0.03382973 -235.2527 0 1158000 -235.2527 -235.2527 0.048773634 0.029406895 0.050656309 0.066257697 -235.2527 0 1158100 -235.2527 -235.2527 0.0056897005 0.029267971 0.017116049 -0.029314919 -235.2527 0 1158185 -235.2527 -235.2527 0.00016075969 3.8476492e-05 -0.0038751692 0.0043189718 -235.2527 0 Loop time of 0.31309 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.249021634 -235.252702432 -235.252702432 Force two-norm initial, final = 0.93538 1.29666e-05 Force max component initial, final = 0.817173 9.27375e-06 Final line search alpha, max atom move = 1 9.27375e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21674 | 0.21674 | 0.21674 | 0.0 | 69.23 Neigh | 0.03972 | 0.03972 | 0.03972 | 0.0 | 12.69 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 4.84 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.21 Other | | 0.04067 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 204 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158185 -235.28044 -235.28044 -203.75009 -103.53643 -159.96674 -347.7471 -235.28044 0 1158200 -235.28308 -235.28308 -42.853057 -48.921173 -4.69951 -74.938489 -235.28308 0 1158300 -235.28382 -235.28382 4.918183 3.6415087 3.1306704 7.9823698 -235.28382 0 1158400 -235.28397 -235.28397 -4.5103513 -5.2502306 -5.7028109 -2.5780124 -235.28397 0 1158500 -235.2841 -235.2841 0.77390098 0.84235812 1.033497 0.4458478 -235.2841 0 1158600 -235.28411 -235.28411 0.18758752 0.098437784 -0.32212377 0.78644855 -235.28411 0 1158700 -235.28411 -235.28411 0.14769328 0.019213079 0.21861713 0.20524964 -235.28411 0 1158800 -235.28411 -235.28411 0.071777491 0.13163563 0.017234907 0.066461942 -235.28411 0 1158900 -235.28411 -235.28411 0.042656092 0.038517299 0.06330254 0.026148436 -235.28411 0 1159000 -235.28411 -235.28411 6.8408645e-06 0.00010905556 -0.00010002942 1.1496457e-05 -235.28411 0 1159099 -235.28411 -235.28411 2.3288282e-08 -7.4560777e-07 8.4205644e-07 -2.658382e-08 -235.28411 0 Loop time of 0.413615 on 1 procs for 914 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.280439276 -235.284107307 -235.284107307 Force two-norm initial, final = 0.858198 2.85822e-09 Force max component initial, final = 0.746259 1.80663e-09 Final line search alpha, max atom move = 1 1.80663e-09 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25027 | 0.25027 | 0.25027 | 0.0 | 60.51 Neigh | 0.092418 | 0.092418 | 0.092418 | 0.0 | 22.34 Comm | 0.022053 | 0.022053 | 0.022053 | 0.0 | 5.33 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.04 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.19 Other | | 0.04795 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 430 Dangerous builds = 379 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159099 -235.31323 -235.31323 -212.9471 -99.327228 -166.93389 -372.58018 -235.31323 0 1159100 -235.31342 -235.31342 -20.98023 79.356631 20.625325 -162.92265 -235.31342 0 1159200 -235.3182 -235.3182 5.8250746 6.6999848 7.6170132 3.158226 -235.3182 0 1159300 -235.31828 -235.31828 -8.5649009 -7.7252975 -7.1862754 -10.78313 -235.31828 0 1159400 -235.31834 -235.31834 -1.9192971 -3.3648106 -4.7132579 2.3201771 -235.31834 0 1159500 -235.31857 -235.31857 3.1487209 1.3705239 0.057895603 8.0177432 -235.31857 0 1159600 -235.31868 -235.31868 -2.200289 -2.5629241 -2.2979765 -1.7399665 -235.31868 0 1159700 -235.31869 -235.31869 -1.0393986 -0.80742077 -1.6657149 -0.64506011 -235.31869 0 1159800 -235.31869 -235.31869 -0.3928198 -0.091506248 -0.82150645 -0.26544669 -235.31869 0 1159900 -235.31869 -235.31869 0.00020692065 0.0011042707 0.0014192758 -0.0019027846 -235.31869 0 1160000 -235.31869 -235.31869 0.0073758507 0.0061579652 0.0071375051 0.0088320818 -235.31869 0 1160100 -235.31869 -235.31869 0.0017789295 0.0021868835 0.0023925543 0.00075735072 -235.31869 0 1160200 -235.31869 -235.31869 0.0019217193 0.0021443725 0.0025264913 0.001094294 -235.31869 0 1160300 -235.31869 -235.31869 0.0011367421 0.0010770565 0.0010235211 0.0013096486 -235.31869 0 1160400 -235.31869 -235.31869 1.9750961e-05 1.8162068e-05 1.7357822e-05 2.3732993e-05 -235.31869 0 1160421 -235.31869 -235.31869 -1.6297835e-05 -1.4531824e-05 -1.3083477e-05 -2.1278205e-05 -235.31869 0 Loop time of 0.652529 on 1 procs for 1322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313225038 -235.318692848 -235.318692848 Force two-norm initial, final = 0.910965 6.23196e-08 Force max component initial, final = 0.799233 4.56536e-08 Final line search alpha, max atom move = 1 4.56536e-08 Iterations, force evaluations = 1322 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36976 | 0.36976 | 0.36976 | 0.0 | 56.66 Neigh | 0.17251 | 0.17251 | 0.17251 | 0.0 | 26.44 Comm | 0.035507 | 0.035507 | 0.035507 | 0.0 | 5.44 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.04 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.19 Other | | 0.0733 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 758 Dangerous builds = 651 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160421 -235.35136 -235.35136 -184.17613 -77.811026 -127.4735 -347.24385 -235.35136 0 1160500 -235.3565 -235.3565 12.0155 9.6152785 7.022995 19.408226 -235.3565 0 1160600 -235.35656 -235.35656 -6.0006397 -6.6737712 -7.785002 -3.5431459 -235.35656 0 1160700 -235.35681 -235.35681 -4.1698485 -2.9954886 -1.6620841 -7.8519728 -235.35681 0 1160800 -235.3569 -235.3569 -0.72157729 -0.6664564 -0.81036719 -0.68790829 -235.3569 0 1160900 -235.35691 -235.35691 -0.32329333 -0.39876649 0.084847567 -0.65596105 -235.35691 0 1161000 -235.35691 -235.35691 -0.2448023 -0.20835358 -0.16370132 -0.362352 -235.35691 0 1161100 -235.35691 -235.35691 -0.033426247 -0.15834238 0.1186568 -0.060593164 -235.35691 0 1161200 -235.35691 -235.35691 -0.041260529 -0.002868248 -0.079431021 -0.041482318 -235.35691 0 1161289 -235.35691 -235.35691 0.0010417159 0.0012445789 0.0011014777 0.0007790911 -235.35691 0 Loop time of 0.408747 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.351355025 -235.356910121 -235.356910121 Force two-norm initial, final = 0.821277 4.05125e-06 Force max component initial, final = 0.744522 2.6662e-06 Final line search alpha, max atom move = 1 2.6662e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22614 | 0.22614 | 0.22614 | 0.0 | 55.32 Neigh | 0.11494 | 0.11494 | 0.11494 | 0.0 | 28.12 Comm | 0.022869 | 0.022869 | 0.022869 | 0.0 | 5.59 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.19 Other | | 0.04389 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 499 Dangerous builds = 432 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161289 -235.39162 -235.39162 -149.13305 -95.371467 -49.710767 -302.31692 -235.39162 0 1161300 -235.39385 -235.39385 -111.51672 -115.62916 -124.74725 -94.173769 -235.39385 0 1161400 -235.39635 -235.39635 -4.6599695 -4.043947 -3.4353363 -6.500625 -235.39635 0 1161500 -235.39653 -235.39653 -2.7220753 -3.4394283 -4.3307028 -0.39609483 -235.39653 0 1161600 -235.39663 -235.39663 -1.4348404 -4.7551518 1.2686794 -0.81804889 -235.39663 0 1161700 -235.39663 -235.39663 0.041688597 -0.0057884034 0.16074995 -0.029895753 -235.39663 0 1161800 -235.39664 -235.39664 0.13366125 0.12132968 0.14542223 0.13423184 -235.39664 0 1161900 -235.39664 -235.39664 -0.0058690012 -0.0045554289 -0.0048300943 -0.0082214804 -235.39664 0 1161949 -235.39664 -235.39664 -0.0034765613 -0.0037023364 0.003135637 -0.0098629846 -235.39664 0 Loop time of 0.337555 on 1 procs for 660 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 = -235.391621415 -235.396635179 -235.396635179 Force two-norm initial, final = 0.700931 2.52332e-05 Force max component initial, final = 0.647894 2.11461e-05 Final line search alpha, max atom move = 1 2.11461e-05 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18632 | 0.18632 | 0.18632 | 0.0 | 55.20 Neigh | 0.094665 | 0.094665 | 0.094665 | 0.0 | 28.04 Comm | 0.018786 | 0.018786 | 0.018786 | 0.0 | 5.57 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.18 Other | | 0.03708 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 422 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161949 -235.42779 -235.42779 -70.824818 -46.342059 23.580522 -189.71292 -235.42779 0 1162000 -235.42992 -235.42992 -4.1912573 -5.0350577 -6.6874878 -0.85122649 -235.42992 0 1162100 -235.42999 -235.42999 -6.2205972 -7.2855231 -5.6115117 -5.7647567 -235.42999 0 1162200 -235.43 -235.43 -1.04169 -1.5821934 -0.6350732 -0.90780343 -235.43 0 1162300 -235.43 -235.43 0.043820693 0.0311911 0.050373476 0.049897502 -235.43 0 1162380 -235.43 -235.43 -0.0019420908 -0.0048952536 -0.0013038619 0.00037284307 -235.43 0 Loop time of 0.170524 on 1 procs for 431 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427790447 -235.42999533 -235.42999533 Force two-norm initial, final = 0.433078 1.11597e-05 Force max component initial, final = 0.406436 1.0486e-05 Final line search alpha, max atom move = 1 1.0486e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10991 | 0.10991 | 0.10991 | 0.0 | 64.45 Neigh | 0.031163 | 0.031163 | 0.031163 | 0.0 | 18.27 Comm | 0.0086195 | 0.0086195 | 0.0086195 | 0.0 | 5.05 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.05 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.19 Other | | 0.02043 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 135 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 : 1162380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162380 -235.44842 -235.44842 9.4887756 -6.0632394 72.739627 -38.210061 -235.44842 0 1162400 -235.44865 -235.44865 -1.1938701 -3.9454907 -4.9232532 5.2871336 -235.44865 0 1162500 -235.44865 -235.44865 -0.007843556 -0.011526589 0.0053957055 -0.017399785 -235.44865 0 1162600 -235.44865 -235.44865 -0.00042494038 -0.0015828729 -0.0039123185 0.0042203702 -235.44865 0 1162658 -235.44865 -235.44865 0.00017029883 -0.00015087581 -0.00090788077 0.0015696531 -235.44865 0 Loop time of 0.104514 on 1 procs for 278 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.448420216 -235.448651688 -235.448651688 Force two-norm initial, final = 0.179516 5.51909e-06 Force max component initial, final = 0.155821 3.36339e-06 Final line search alpha, max atom move = 1 3.36339e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076684 | 0.076684 | 0.076684 | 0.0 | 73.37 Neigh | 0.00822 | 0.00822 | 0.00822 | 0.0 | 7.86 Comm | 0.004755 | 0.004755 | 0.004755 | 0.0 | 4.55 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.06 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.22 Other | | 0.01457 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162658 -235.45164 -235.45164 69.960925 19.835592 93.821002 96.226181 -235.45164 0 1162700 -235.45195 -235.45195 -0.55225441 -0.45917627 3.2215655 -4.4191524 -235.45195 0 1162800 -235.45197 -235.45197 -0.17465346 -0.91330096 1.3315844 -0.94224383 -235.45197 0 1162900 -235.45197 -235.45197 0.034402065 0.15100097 -0.010854688 -0.036940088 -235.45197 0 1163000 -235.45197 -235.45197 0.069781317 -0.044434074 0.19140955 0.062368471 -235.45197 0 1163100 -235.45197 -235.45197 0.00028239908 0.0019290815 3.5946042e-05 -0.0011178303 -235.45197 0 1163200 -235.45197 -235.45197 -0.00078703807 -0.00066500043 -0.001459404 -0.00023670978 -235.45197 0 1163279 -235.45197 -235.45197 -3.7103621e-05 -4.6067765e-05 -4.0530097e-05 -2.4713e-05 -235.45197 0 Loop time of 0.218879 on 1 procs for 621 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 = -235.451640553 -235.451973581 -235.451973581 Force two-norm initial, final = 0.293012 1.71353e-07 Force max component initial, final = 0.206143 9.87323e-08 Final line search alpha, max atom move = 1 9.87323e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16677 | 0.16677 | 0.16677 | 0.0 | 76.20 Neigh | 0.010162 | 0.010162 | 0.010162 | 0.0 | 4.64 Comm | 0.0096781 | 0.0096781 | 0.0096781 | 0.0 | 4.42 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.25 Other | | 0.03162 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 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 : 1163279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163279 -235.44529 -235.44529 115.91679 47.374482 97.093676 203.28222 -235.44529 0 1163300 -235.44692 -235.44692 -7.1771532 -11.431962 -9.6591685 -0.44032893 -235.44692 0 1163400 -235.44721 -235.44721 0.45915576 0.81110363 0.7283095 -0.16194585 -235.44721 0 1163500 -235.44722 -235.44722 0.20306537 0.16330764 0.26725456 0.1786339 -235.44722 0 1163600 -235.44722 -235.44722 -0.029540464 -0.016267755 -0.098437371 0.026083735 -235.44722 0 1163700 -235.44722 -235.44722 0.026043898 0.07379895 0.0089772161 -0.0046444711 -235.44722 0 1163800 -235.44722 -235.44722 0.0068317714 0.0028458591 0.0044718594 0.013177596 -235.44722 0 1163900 -235.44722 -235.44722 0.024696735 0.020085021 0.021444913 0.032560272 -235.44722 0 1164000 -235.44722 -235.44722 -7.4003062e-05 0.0020159961 -0.0023431954 0.00010519014 -235.44722 0 1164049 -235.44722 -235.44722 5.415175e-06 -5.299006e-05 8.375205e-05 -1.4516465e-05 -235.44722 0 Loop time of 0.304929 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.445293133 -235.447222156 -235.447222156 Force two-norm initial, final = 0.501232 2.65206e-06 Force max component initial, final = 0.435547 7.00006e-07 Final line search alpha, max atom move = 0.5 3.50003e-07 Iterations, force evaluations = 770 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21513 | 0.21513 | 0.21513 | 0.0 | 70.55 Neigh | 0.03353 | 0.03353 | 0.03353 | 0.0 | 11.00 Comm | 0.01455 | 0.01455 | 0.01455 | 0.0 | 4.77 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.04 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.23 Other | | 0.0409 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 144 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 : 1164049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164049 -235.43793 -235.43793 107.58393 38.195105 86.861115 197.69557 -235.43793 0 1164100 -235.43958 -235.43958 -17.962797 -17.824049 -18.060482 -18.003861 -235.43958 0 1164200 -235.43962 -235.43962 -0.10264806 -0.45061005 0.08631706 0.05634882 -235.43962 0 1164300 -235.43962 -235.43962 -0.32205288 -0.39463018 -0.31746724 -0.25406122 -235.43962 0 1164400 -235.43962 -235.43962 -0.23522018 -0.21626441 -0.2551475 -0.23424864 -235.43962 0 1164500 -235.43962 -235.43962 0.018957866 0.021119544 0.0021080066 0.033646046 -235.43962 0 1164600 -235.43962 -235.43962 0.053432665 0.092187411 0.030828254 0.037282329 -235.43962 0 1164700 -235.43962 -235.43962 0.01160687 0.024154541 0.007139423 0.0035266448 -235.43962 0 1164800 -235.43962 -235.43962 0.0048564393 0.017458476 -0.029932368 0.027043209 -235.43962 0 1164809 -235.43962 -235.43962 -0.006316144 -0.0053276416 -0.011466867 -0.0021539232 -235.43962 0 Loop time of 0.27009 on 1 procs for 760 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.437927265 -235.439616037 -235.439616037 Force two-norm initial, final = 0.478083 2.83457e-05 Force max component initial, final = 0.423667 2.4577e-05 Final line search alpha, max atom move = 1 2.4577e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20239 | 0.20239 | 0.20239 | 0.0 | 74.93 Neigh | 0.017262 | 0.017262 | 0.017262 | 0.0 | 6.39 Comm | 0.012444 | 0.012444 | 0.012444 | 0.0 | 4.61 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.23 Other | | 0.03726 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164809 -235.42559 -235.42559 55.938658 -15.565321 63.667276 119.71402 -235.42559 0 1164900 -235.4262 -235.4262 -1.5916256 1.4576856 -3.6375869 -2.5949755 -235.4262 0 1165000 -235.4262 -235.4262 -0.010227152 -0.058358734 0.0080249209 0.019652357 -235.4262 0 1165100 -235.4262 -235.4262 -0.020043684 -0.013030027 -0.0012067627 -0.045894263 -235.4262 0 1165200 -235.4262 -235.4262 -0.0016379241 -0.0018223441 -0.0012924004 -0.0017990279 -235.4262 0 1165300 -235.4262 -235.4262 -1.840028e-08 -6.8934488e-08 2.5396325e-08 -1.1662678e-08 -235.4262 0 1165301 -235.4262 -235.4262 -1.840028e-08 -6.8934488e-08 2.5396325e-08 -1.1662678e-08 -235.4262 0 Loop time of 0.180199 on 1 procs for 492 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 = -235.425591392 -235.426197675 -235.426197675 Force two-norm initial, final = 0.297569 1.65834e-09 Force max component initial, final = 0.256597 3.57199e-10 Final line search alpha, max atom move = 0.5 1.786e-10 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12766 | 0.12766 | 0.12766 | 0.0 | 70.84 Neigh | 0.019692 | 0.019692 | 0.019692 | 0.0 | 10.93 Comm | 0.0086544 | 0.0086544 | 0.0086544 | 0.0 | 4.80 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.05 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.23 Other | | 0.02369 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 84 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 : 1165301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165301 -235.4038 -235.4038 10.582288 -67.086347 39.009406 59.823806 -235.4038 0 1165400 -235.40404 -235.40404 0.58394338 -0.6959806 0.51425564 1.9335551 -235.40404 0 1165500 -235.40404 -235.40404 0.12981941 0.29416364 0.077484526 0.01781006 -235.40404 0 1165600 -235.40404 -235.40404 0.02987991 0.04339003 0.02117819 0.02507151 -235.40404 0 1165700 -235.40404 -235.40404 0.00041181811 0.00036212551 0.00052880795 0.00034452087 -235.40404 0 1165800 -235.40404 -235.40404 1.8894682e-06 1.1438694e-05 4.9129327e-06 -1.0683222e-05 -235.40404 0 1165889 -235.40404 -235.40404 -9.2915226e-06 -1.2874999e-05 -9.0886928e-06 -5.9108759e-06 -235.40404 0 Loop time of 0.207354 on 1 procs for 588 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.403803403 -235.404039667 -235.404039667 Force two-norm initial, final = 0.212492 3.62503e-08 Force max component initial, final = 0.143806 2.76131e-08 Final line search alpha, max atom move = 1 2.76131e-08 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15569 | 0.15569 | 0.15569 | 0.0 | 75.09 Neigh | 0.012281 | 0.012281 | 0.012281 | 0.0 | 5.92 Comm | 0.0096111 | 0.0096111 | 0.0096111 | 0.0 | 4.64 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.24 Other | | 0.0292 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 56 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 : 1165889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165889 -235.37346 -235.37346 -0.88115725 -79.551324 23.722817 53.185035 -235.37346 0 1165900 -235.37371 -235.37371 -0.32210446 0.62789407 -1.6711935 0.076986016 -235.37371 0 1166000 -235.37372 -235.37372 -0.30300004 -0.15667323 -0.33924058 -0.41308631 -235.37372 0 1166100 -235.37372 -235.37372 -0.085867062 0.049943968 -0.21424186 -0.093303295 -235.37372 0 1166200 -235.37372 -235.37372 1.9049983 1.6555525 2.2787792 1.7806633 -235.37372 0 1166300 -235.37372 -235.37372 0.013315925 0.016799321 0.011826686 0.011321768 -235.37372 0 1166363 -235.37372 -235.37372 -0.0025851087 -0.0032370817 -0.002310162 -0.0022080823 -235.37372 0 Loop time of 0.156199 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.373460832 -235.373724697 -235.373724697 Force two-norm initial, final = 0.214243 9.75517e-06 Force max component initial, final = 0.170527 6.94245e-06 Final line search alpha, max atom move = 1 6.94245e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12102 | 0.12102 | 0.12102 | 0.0 | 77.48 Neigh | 0.0052071 | 0.0052071 | 0.0052071 | 0.0 | 3.33 Comm | 0.0070157 | 0.0070157 | 0.0070157 | 0.0 | 4.49 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.04 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.25 Other | | 0.0225 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 24 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 : 1166363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166363 -235.34008 -235.34008 18.255623 -44.907869 6.473838 93.200899 -235.34008 0 1166400 -235.34069 -235.34069 -1.0568556 -1.6200438 -0.82492458 -0.72559849 -235.34069 0 1166500 -235.3407 -235.3407 -0.15574492 -0.055451571 -0.29870707 -0.11307611 -235.3407 0 1166600 -235.3407 -235.3407 -0.020807532 -0.015398359 -0.028696535 -0.018327703 -235.3407 0 1166700 -235.3407 -235.3407 0.0019631803 -0.054941028 0.032680054 0.028150514 -235.3407 0 1166800 -235.3407 -235.3407 7.8296548e-05 0.00078386974 0.00032735335 -0.00087633344 -235.3407 0 1166900 -235.3407 -235.3407 -7.9513931e-05 -6.9287177e-05 -0.00015700046 -1.2254158e-05 -235.3407 0 1167000 -235.3407 -235.3407 4.6513917e-05 0.00017554322 -2.8139276e-05 -7.8621977e-06 -235.3407 0 1167075 -235.3407 -235.3407 3.3252121e-08 -1.748781e-06 -1.1607512e-06 3.0092886e-06 -235.3407 0 Loop time of 0.234778 on 1 procs for 712 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.340081223 -235.340702765 -235.340702765 Force two-norm initial, final = 0.229047 3.7027e-08 Force max component initial, final = 0.199785 8.40372e-09 Final line search alpha, max atom move = 0.5 4.20186e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17546 | 0.17546 | 0.17546 | 0.0 | 74.74 Neigh | 0.015555 | 0.015555 | 0.015555 | 0.0 | 6.63 Comm | 0.010827 | 0.010827 | 0.010827 | 0.0 | 4.61 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.05 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.22 Other | | 0.03231 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 65 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 : 1167075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167075 -235.31331 -235.31331 70.101906 44.303074 0.24412924 165.75851 -235.31331 0 1167100 -235.3148 -235.3148 -22.474853 -41.680418 -31.759701 6.0155602 -235.3148 0 1167200 -235.31522 -235.31522 -0.34761531 -0.85775463 -0.76304843 0.57795714 -235.31522 0 1167300 -235.31524 -235.31524 0.010422839 0.01786943 -0.039125721 0.052524808 -235.31524 0 1167400 -235.31524 -235.31524 0.053236737 0.05314217 0.056156235 0.050411804 -235.31524 0 1167500 -235.31524 -235.31524 -0.0032888455 -0.0063533617 -0.0062535076 0.002740333 -235.31524 0 1167600 -235.31524 -235.31524 0.00023345422 0.00037933869 -0.00012086194 0.00044188592 -235.31524 0 1167700 -235.31524 -235.31524 -1.0171641e-07 -6.1715729e-07 1.1683054e-06 -8.5629735e-07 -235.31524 0 1167800 -235.31524 -235.31524 -7.6100678e-09 -2.1585436e-07 1.3438352e-07 5.8640633e-08 -235.31524 0 1167884 -235.31524 -235.31524 -1.1091919e-08 -1.7301243e-08 -9.826856e-09 -6.1476587e-09 -235.31524 0 Loop time of 0.32154 on 1 procs for 809 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 = -235.313314342 -235.315239293 -235.315239293 Force two-norm initial, final = 0.378615 4.59849e-11 Force max component initial, final = 0.355332 3.70815e-11 Final line search alpha, max atom move = 1 3.70815e-11 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2213 | 0.2213 | 0.2213 | 0.0 | 68.83 Neigh | 0.0412 | 0.0412 | 0.0412 | 0.0 | 12.81 Comm | 0.015629 | 0.015629 | 0.015629 | 0.0 | 4.86 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.04 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.21 Other | | 0.04261 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 186 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 : 1167884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167884 -235.30441 -235.30441 92.054922 102.96013 -2.2989279 175.50356 -235.30441 0 1167900 -235.30546 -235.30546 -10.10119 6.8862595 -2.7543371 -34.435491 -235.30546 0 1168000 -235.30642 -235.30642 -3.4652822 -2.6797198 -3.7203386 -3.9957881 -235.30642 0 1168100 -235.30645 -235.30645 -0.22239243 -0.38856909 -0.47206759 0.19345938 -235.30645 0 1168200 -235.30645 -235.30645 0.04758037 0.047599952 0.091236619 0.0039045399 -235.30645 0 1168300 -235.30645 -235.30645 -0.079952685 -0.119514 -0.014131991 -0.10621207 -235.30645 0 1168400 -235.30645 -235.30645 -0.0066101345 -0.026142573 0.028230132 -0.021917962 -235.30645 0 1168500 -235.30645 -235.30645 -0.0022623255 -0.0088992282 0.020773425 -0.018661173 -235.30645 0 1168600 -235.30645 -235.30645 -0.0020166646 -0.0020239439 -0.0021689153 -0.0018571347 -235.30645 0 1168602 -235.30645 -235.30645 3.1927497e-05 3.7041741e-05 5.4509456e-05 4.2312955e-06 -235.30645 0 Loop time of 0.29171 on 1 procs for 718 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.304413254 -235.306448432 -235.306448432 Force two-norm initial, final = 0.445989 9.81916e-07 Force max component initial, final = 0.376292 2.8781e-07 Final line search alpha, max atom move = 0.5 1.43905e-07 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19297 | 0.19297 | 0.19297 | 0.0 | 66.15 Neigh | 0.047155 | 0.047155 | 0.047155 | 0.0 | 16.16 Comm | 0.014407 | 0.014407 | 0.014407 | 0.0 | 4.94 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.04 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.21 Other | | 0.03645 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 218 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168602 -235.3057 -235.3057 4.3700334 0.58786242 -2.9560726 15.47831 -235.3057 0 1168700 -235.30571 -235.30571 -0.092142411 -0.082518584 -0.080046275 -0.11386238 -235.30571 0 1168800 -235.30571 -235.30571 -0.012417711 0.0020172574 -0.042452465 0.0031820743 -235.30571 0 1168900 -235.30571 -235.30571 -0.0086990529 -0.029658605 -0.003339984 0.0069014299 -235.30571 0 1169000 -235.30571 -235.30571 -0.026733425 -0.025397754 -0.02559018 -0.029212341 -235.30571 0 1169050 -235.30571 -235.30571 -0.00027809303 0.00026296813 -0.00058468547 -0.00051256174 -235.30571 0 Loop time of 0.147058 on 1 procs for 448 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.305695025 -235.305712969 -235.305712969 Force two-norm initial, final = 0.035114 2.15039e-06 Force max component initial, final = 0.0331937 1.25394e-06 Final line search alpha, max atom move = 1 1.25394e-06 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11478 | 0.11478 | 0.11478 | 0.0 | 78.05 Neigh | 0.0038581 | 0.0038581 | 0.0038581 | 0.0 | 2.62 Comm | 0.0065813 | 0.0065813 | 0.0065813 | 0.0 | 4.48 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.04 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.25 Other | | 0.02141 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1169050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169050 -235.30648 -235.30648 -4.2710933 -0.25118676 3.2329168 -15.79501 -235.30648 0 1169100 -235.3065 -235.3065 0.13377357 -1.4871148 1.2663078 0.6221277 -235.3065 0 1169200 -235.30651 -235.30651 0.096245391 0.187138 0.055295503 0.046302668 -235.30651 0 1169300 -235.30651 -235.30651 -0.015412124 -0.040073019 -0.00023044808 -0.0059329055 -235.30651 0 1169369 -235.30651 -235.30651 0.016797598 0.018798335 0.011135392 0.020459066 -235.30651 0 Loop time of 0.120623 on 1 procs for 319 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.306484324 -235.306505286 -235.306505286 Force two-norm initial, final = 0.035926 6.60926e-05 Force max component initial, final = 0.0338732 4.38773e-05 Final line search alpha, max atom move = 1 4.38773e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085622 | 0.085622 | 0.085622 | 0.0 | 70.98 Neigh | 0.012781 | 0.012781 | 0.012781 | 0.0 | 10.60 Comm | 0.0057194 | 0.0057194 | 0.0057194 | 0.0 | 4.74 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.04 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.21 Other | | 0.01619 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 54 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 : 1169369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169369 -235.31386 -235.31386 -76.005696 -84.287792 7.1132126 -150.84251 -235.31386 0 1169400 -235.31465 -235.31465 38.972334 50.148379 44.940149 21.828474 -235.31465 0 1169500 -235.31538 -235.31538 -15.324306 -12.892157 -14.019554 -19.061207 -235.31538 0 1169600 -235.31552 -235.31552 -4.4839804 -10.74086 -7.4317759 4.7206948 -235.31552 0 1169700 -235.31562 -235.31562 -12.455947 -20.899304 -16.432889 -0.035647286 -235.31562 0 1169800 -235.31569 -235.31569 -0.0088434642 0.43684353 0.31003739 -0.77341131 -235.31569 0 1169900 -235.3157 -235.3157 -0.24607189 0.12369259 -0.46010775 -0.40180051 -235.3157 0 1170000 -235.3157 -235.3157 0.48435174 0.7710208 0.4600441 0.22199031 -235.3157 0 1170100 -235.3157 -235.3157 0.017914293 0.023125464 0.036032168 -0.0054147519 -235.3157 0 1170200 -235.3157 -235.3157 0.0082677574 -0.0034267344 0.0033509079 0.024879099 -235.3157 0 1170300 -235.3157 -235.3157 0.009966002 0.017411338 0.0038233172 0.0086633513 -235.3157 0 1170400 -235.3157 -235.3157 0.022864972 -0.0036461769 0.014969486 0.057271607 -235.3157 0 1170500 -235.3157 -235.3157 0.0030661995 0.0036782685 0.003817454 0.0017028759 -235.3157 0 1170600 -235.3157 -235.3157 0.0023191955 0.0026483173 0.0027557445 0.0015535246 -235.3157 0 1170700 -235.3157 -235.3157 0.00051435064 0.00019851919 0.00063265467 0.00071187805 -235.3157 0 1170800 -235.3157 -235.3157 8.1531517e-05 0.00015830609 0.00010751215 -2.1223687e-05 -235.3157 0 1170900 -235.3157 -235.3157 8.4602758e-07 4.3654439e-06 2.6730846e-06 -4.5004458e-06 -235.3157 0 1170979 -235.3157 -235.3157 -7.4313474e-07 -4.2615499e-06 -2.5567592e-06 4.5889049e-06 -235.3157 0 Loop time of 0.677174 on 1 procs for 1610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313862866 -235.315698848 -235.315698848 Force two-norm initial, final = 0.379574 1.46734e-08 Force max component initial, final = 0.323486 9.84231e-09 Final line search alpha, max atom move = 1 9.84231e-09 Iterations, force evaluations = 1610 3219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41249 | 0.41249 | 0.41249 | 0.0 | 60.91 Neigh | 0.14536 | 0.14536 | 0.14536 | 0.0 | 21.47 Comm | 0.035805 | 0.035805 | 0.035805 | 0.0 | 5.29 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.04 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.19 Other | | 0.08193 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 648 Dangerous builds = 571 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170979 -235.33942 -235.33942 -73.954528 -54.959285 6.3904336 -173.29473 -235.33942 0 1171000 -235.34008 -235.34008 -12.095686 -45.408074 -27.479443 36.60046 -235.34008 0 1171100 -235.34119 -235.34119 15.960398 25.04382 19.958248 2.879125 -235.34119 0 1171200 -235.34135 -235.34135 -8.3017602 -9.279798 -8.6441102 -6.9813726 -235.34135 0 1171300 -235.34149 -235.34149 0.37885964 1.3388631 -0.49934718 0.29706301 -235.34149 0 1171400 -235.3415 -235.3415 -0.1847554 -0.36954352 0.17474565 -0.35946832 -235.3415 0 1171500 -235.3415 -235.3415 -0.17117463 -0.12705331 -0.092275458 -0.29419513 -235.3415 0 1171600 -235.3415 -235.3415 -0.039040031 -0.18505007 0.023292003 0.044637973 -235.3415 0 1171700 -235.3415 -235.3415 0.00026016415 0.00076747843 -0.00043864919 0.00045166321 -235.3415 0 1171783 -235.3415 -235.3415 6.606641e-07 2.0609801e-06 1.6552267e-06 -1.7342144e-06 -235.3415 0 Loop time of 0.387701 on 1 procs for 804 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.339420653 -235.341498129 -235.341498129 Force two-norm initial, final = 0.401403 2.26061e-08 Force max component initial, final = 0.371554 6.3324e-09 Final line search alpha, max atom move = 0.5 3.1662e-09 Iterations, force evaluations = 804 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21966 | 0.21966 | 0.21966 | 0.0 | 56.66 Neigh | 0.10284 | 0.10284 | 0.10284 | 0.0 | 26.52 Comm | 0.021345 | 0.021345 | 0.021345 | 0.0 | 5.51 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.19 Other | | 0.04302 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 444 Dangerous builds = 388 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171783 -235.37392 -235.37392 -22.009705 36.718724 -4.4243722 -98.323467 -235.37392 0 1171800 -235.37417 -235.37417 -30.080315 -17.311537 -23.159055 -49.770351 -235.37417 0 1171900 -235.37452 -235.37452 -5.0487522 -12.544114 -8.6945663 6.0924234 -235.37452 0 1172000 -235.37457 -235.37457 -0.18734049 0.67343835 -0.27154477 -0.96391505 -235.37457 0 1172100 -235.37457 -235.37457 0.019608523 -0.12342928 0.072554483 0.10970037 -235.37457 0 1172200 -235.37457 -235.37457 0.049425141 -0.065034076 0.11874969 0.09455981 -235.37457 0 1172253 -235.37457 -235.37457 -0.0037637283 -0.0019111359 0.00093499977 -0.010315049 -235.37457 0 Loop time of 0.21512 on 1 procs for 470 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.373916417 -235.374569144 -235.374569144 Force two-norm initial, final = 0.232678 2.28241e-05 Force max component initial, final = 0.210773 2.2118e-05 Final line search alpha, max atom move = 1 2.2118e-05 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.118 | 0.118 | 0.118 | 0.0 | 54.85 Neigh | 0.062042 | 0.062042 | 0.062042 | 0.0 | 28.84 Comm | 0.011877 | 0.011877 | 0.011877 | 0.0 | 5.52 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.04 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.17 Other | | 0.02273 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 284 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172253 -235.40447 -235.40447 -1.7153441 74.964458 -25.382985 -54.727506 -235.40447 0 1172300 -235.40473 -235.40473 0.14319933 0.36362645 0.2822991 -0.21632755 -235.40473 0 1172400 -235.40473 -235.40473 -0.18605684 -0.29033731 -0.21239596 -0.055437239 -235.40473 0 1172500 -235.40473 -235.40473 0.021088044 0.073487357 -0.026298024 0.016074799 -235.40473 0 1172600 -235.40473 -235.40473 0.064818001 0.045087419 0.067976117 0.081390467 -235.40473 0 1172700 -235.40473 -235.40473 0.00026542887 0.0016198823 0.0006321016 -0.0014556973 -235.40473 0 1172800 -235.40473 -235.40473 6.3183297e-06 6.5651914e-05 -4.9849592e-05 3.1526671e-06 -235.40473 0 1172900 -235.40473 -235.40473 1.6540811e-07 2.2070131e-07 -4.5254102e-07 7.2806403e-07 -235.40473 0 1173000 -235.40473 -235.40473 -4.238074e-08 -5.0412858e-08 -3.6041826e-08 -4.0687534e-08 -235.40473 0 1173042 -235.40473 -235.40473 6.9270309e-09 2.6201042e-08 -1.7991386e-08 1.2571436e-08 -235.40473 0 Loop time of 0.40825 on 1 procs for 789 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.404470986 -235.40473331 -235.40473331 Force two-norm initial, final = 0.209262 7.69535e-11 Force max component initial, final = 0.160693 5.61366e-11 Final line search alpha, max atom move = 1 5.61366e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32351 | 0.32351 | 0.32351 | 0.0 | 79.24 Neigh | 0.014134 | 0.014134 | 0.014134 | 0.0 | 3.46 Comm | 0.028967 | 0.028967 | 0.028967 | 0.0 | 7.10 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.04 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.16 Other | | 0.04083 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 70 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 : 1173042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173042 -235.42643 -235.42643 -11.571056 64.000471 -40.431364 -58.282275 -235.42643 0 1173100 -235.42663 -235.42663 -2.315348 -0.081700746 -0.63551785 -6.2288253 -235.42663 0 1173200 -235.42666 -235.42666 0.058169541 -0.024529522 0.016533427 0.18250472 -235.42666 0 1173300 -235.42666 -235.42666 0.00073623765 -0.021830874 -0.017043323 0.041082911 -235.42666 0 1173400 -235.42666 -235.42666 0.00029385378 -0.018605682 0.027544527 -0.0080572838 -235.42666 0 1173457 -235.42666 -235.42666 0.0019436864 0.0069491089 0.0037392497 -0.0048572995 -235.42666 0 Loop time of 0.391767 on 1 procs for 415 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.426431326 -235.426661311 -235.426661311 Force two-norm initial, final = 0.207071 2.00779e-05 Force max component initial, final = 0.137192 1.48885e-05 Final line search alpha, max atom move = 1 1.48885e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25393 | 0.25393 | 0.25393 | 0.0 | 64.82 Neigh | 0.03712 | 0.03712 | 0.03712 | 0.0 | 9.48 Comm | 0.025367 | 0.025367 | 0.025367 | 0.0 | 6.47 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.11 Other | | 0.07489 | | | 19.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 162 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 : 1173457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173457 -235.43932 -235.43932 -53.006999 14.483783 -63.865293 -109.63949 -235.43932 0 1173500 -235.43983 -235.43983 1.0157817 -0.053088593 0.065960918 3.0344728 -235.43983 0 1173600 -235.43988 -235.43988 0.097964346 -0.066278031 0.17535774 0.18481332 -235.43988 0 1173700 -235.43988 -235.43988 -0.05331761 -0.055196593 -0.075797482 -0.028958754 -235.43988 0 1173800 -235.43988 -235.43988 -0.0058447585 -0.067277778 0.050839931 -0.001096429 -235.43988 0 1173900 -235.43988 -235.43988 -0.00053990664 -0.0010267056 -0.0012158034 0.00062278902 -235.43988 0 1174000 -235.43988 -235.43988 0.0016659669 0.0049048614 0.0013377227 -0.0012446833 -235.43988 0 1174100 -235.43988 -235.43988 -0.00028305035 -0.00013801619 -0.0011157219 0.00040458709 -235.43988 0 1174129 -235.43988 -235.43988 -1.7635228e-06 -3.1125564e-06 4.3230637e-05 -4.5408649e-05 -235.43988 0 Loop time of 0.526031 on 1 procs for 672 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.439317007 -235.439878624 -235.439878624 Force two-norm initial, final = 0.27804 5.82609e-07 Force max component initial, final = 0.235023 1.1475e-07 Final line search alpha, max atom move = 1 1.1475e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35538 | 0.35538 | 0.35538 | 0.0 | 67.56 Neigh | 0.058401 | 0.058401 | 0.058401 | 0.0 | 11.10 Comm | 0.026502 | 0.026502 | 0.026502 | 0.0 | 5.04 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.11 Other | | 0.08505 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 120 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 : 1174129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174129 -235.44588 -235.44588 -102.31218 -40.009612 -88.42846 -178.49846 -235.44588 0 1174200 -235.44736 -235.44736 -1.1684362 -1.2902684 -1.2804687 -0.9345716 -235.44736 0 1174300 -235.44739 -235.44739 -0.94806249 -0.48824581 -1.2361426 -1.1197991 -235.44739 0 1174400 -235.44739 -235.44739 -0.031561416 0.084732354 0.064741509 -0.24415811 -235.44739 0 1174500 -235.44739 -235.44739 0.098436468 0.17165979 0.08855317 0.03509645 -235.44739 0 1174600 -235.44739 -235.44739 -0.0092481541 -0.012395368 -0.0052046305 -0.010144464 -235.44739 0 1174698 -235.44739 -235.44739 9.0431527e-05 0.00022947883 0.00075141156 -0.0007095958 -235.44739 0 Loop time of 0.246158 on 1 procs for 569 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.445884107 -235.447388425 -235.447388425 Force two-norm initial, final = 0.44199 2.85269e-06 Force max component initial, final = 0.382595 1.61036e-06 Final line search alpha, max atom move = 1 1.61036e-06 Iterations, force evaluations = 569 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17311 | 0.17311 | 0.17311 | 0.0 | 70.32 Neigh | 0.022019 | 0.022019 | 0.022019 | 0.0 | 8.94 Comm | 0.010031 | 0.010031 | 0.010031 | 0.0 | 4.08 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.19 Other | | 0.04044 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174698 -235.45016 -235.45016 -117.49299 -56.276736 -97.185301 -199.01694 -235.45016 0 1174700 -235.45028 -235.45028 65.630868 79.816178 66.890835 50.185592 -235.45028 0 1174800 -235.45203 -235.45203 1.2573379 0.97668059 1.0232224 1.7721107 -235.45203 0 1174900 -235.45204 -235.45204 -0.3390652 -0.48422844 -0.11522774 -0.41773943 -235.45204 0 1175000 -235.45204 -235.45204 0.16033003 0.19997625 0.14067991 0.14033393 -235.45204 0 1175100 -235.45204 -235.45204 -0.0014274309 0.0040958348 -0.008382211 4.0837049e-06 -235.45204 0 1175119 -235.45204 -235.45204 0.00066210837 0.0027399061 -0.0032523855 0.0024988045 -235.45204 0 Loop time of 0.15341 on 1 procs for 421 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.450160797 -235.452035336 -235.452035336 Force two-norm initial, final = 0.496968 2.02142e-05 Force max component initial, final = 0.426496 6.96874e-06 Final line search alpha, max atom move = 1 6.96874e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10748 | 0.10748 | 0.10748 | 0.0 | 70.06 Neigh | 0.017636 | 0.017636 | 0.017636 | 0.0 | 11.50 Comm | 0.0073938 | 0.0073938 | 0.0073938 | 0.0 | 4.82 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.23 Other | | 0.02048 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175119 -235.44803 -235.44803 -71.750499 -23.917002 -93.304494 -98.030003 -235.44803 0 1175200 -235.44835 -235.44835 0.68936745 4.1355013 -1.3179871 -0.74941182 -235.44835 0 1175300 -235.44836 -235.44836 -0.13721802 -0.054634312 -0.18495327 -0.17206647 -235.44836 0 1175400 -235.44836 -235.44836 -0.10913444 -0.10570981 -0.041739731 -0.17995377 -235.44836 0 1175500 -235.44836 -235.44836 -0.00087922786 0.00059214897 -0.013830265 0.010600433 -235.44836 0 1175600 -235.44836 -235.44836 -0.00034274963 -0.00016272577 -0.00047980359 -0.00038571952 -235.44836 0 1175700 -235.44836 -235.44836 -1.5018237e-05 -2.2190742e-05 -1.0906623e-05 -1.1957345e-05 -235.44836 0 1175702 -235.44836 -235.44836 -7.5905678e-08 7.5602004e-08 -1.6361901e-07 -1.3970003e-07 -235.44836 0 Loop time of 0.248636 on 1 procs for 583 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.448033795 -235.448358043 -235.448358043 Force two-norm initial, final = 0.29646 3.54834e-09 Force max component initial, final = 0.210035 1.24067e-09 Final line search alpha, max atom move = 1 1.24067e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16975 | 0.16975 | 0.16975 | 0.0 | 68.27 Neigh | 0.018898 | 0.018898 | 0.018898 | 0.0 | 7.60 Comm | 0.009515 | 0.009515 | 0.009515 | 0.0 | 3.83 Output | 0.011358 | 0.011358 | 0.011358 | 0.0 | 4.57 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.20 Other | | 0.03862 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175702 -235.42897 -235.42897 -7.4503939 7.6977507 -74.520256 44.471323 -235.42897 0 1175800 -235.42924 -235.42924 -0.015747456 -0.040442016 -0.034052451 0.027252099 -235.42924 0 1175900 -235.42924 -235.42924 0.060985015 0.094441796 0.016712731 0.071800517 -235.42924 0 1176000 -235.42924 -235.42924 0.011125917 0.014330148 -0.0044609654 0.023508569 -235.42924 0 1176100 -235.42924 -235.42924 0.0020977084 0.0014573713 -0.0060009054 0.010836659 -235.42924 0 1176200 -235.42924 -235.42924 1.7675602e-06 -9.8252737e-06 3.8941989e-07 1.4738534e-05 -235.42924 0 1176249 -235.42924 -235.42924 -2.9794997e-07 -2.64615e-07 -4.0847276e-07 -2.2076215e-07 -235.42924 0 Loop time of 0.261691 on 1 procs for 547 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.428973512 -235.429238228 -235.429238228 Force two-norm initial, final = 0.190126 1.14555e-09 Force max component initial, final = 0.159642 8.75398e-10 Final line search alpha, max atom move = 1 8.75398e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19624 | 0.19624 | 0.19624 | 0.0 | 74.99 Neigh | 0.0185 | 0.0185 | 0.0185 | 0.0 | 7.07 Comm | 0.0083716 | 0.0083716 | 0.0083716 | 0.0 | 3.20 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.19 Other | | 0.038 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1176249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176249 -235.39327 -235.39327 68.44668 40.750342 -33.795015 198.38471 -235.39327 0 1176300 -235.39553 -235.39553 -0.88806356 -0.91223472 -0.35861199 -1.393344 -235.39553 0 1176400 -235.39556 -235.39556 -0.84868117 -1.5415984 -0.7027448 -0.30170029 -235.39556 0 1176500 -235.39557 -235.39557 -0.019672012 0.018627296 0.0090731868 -0.086716517 -235.39557 0 1176600 -235.39557 -235.39557 -0.011594332 -0.0077101605 -0.014215918 -0.012856919 -235.39557 0 1176700 -235.39557 -235.39557 0.00027582115 -0.00037576209 0.00024182856 0.00096139697 -235.39557 0 1176757 -235.39557 -235.39557 -0.00012245636 -0.0001145367 -0.00022477491 -2.805748e-05 -235.39557 0 Loop time of 0.187305 on 1 procs for 508 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.393272637 -235.395566175 -235.395566175 Force two-norm initial, final = 0.452602 5.78783e-07 Force max component initial, final = 0.424974 4.81757e-07 Final line search alpha, max atom move = 1 4.81757e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13157 | 0.13157 | 0.13157 | 0.0 | 70.24 Neigh | 0.021285 | 0.021285 | 0.021285 | 0.0 | 11.36 Comm | 0.0090139 | 0.0090139 | 0.0090139 | 0.0 | 4.81 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.23 Other | | 0.02493 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 110 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 : 1176757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176757 -235.35036 -235.35036 152.80156 81.793682 38.2276 338.38339 -235.35036 0 1176800 -235.3551 -235.3551 -41.62785 -50.25634 -65.601684 -9.0255255 -235.3551 0 1176900 -235.35573 -235.35573 -5.0899077 0.48837284 -15.647192 -0.11090427 -235.35573 0 1177000 -235.35581 -235.35581 -0.00074407705 -0.2357471 0.37996749 -0.14645262 -235.35581 0 1177100 -235.35581 -235.35581 -0.32236628 -0.44430301 -0.19390992 -0.32888592 -235.35581 0 1177200 -235.35581 -235.35581 -0.018747765 0.01508499 -0.0011554487 -0.070172837 -235.35581 0 1177300 -235.35581 -235.35581 0.091155238 0.057251579 0.064987149 0.15122698 -235.35581 0 1177400 -235.35581 -235.35581 -0.078862186 -0.070081221 -0.088492636 -0.078012701 -235.35581 0 1177500 -235.35581 -235.35581 0.0060205504 0.0041221987 0.0065447942 0.0073946582 -235.35581 0 1177583 -235.35581 -235.35581 -0.017380239 -0.012324319 -0.016700978 -0.02311542 -235.35581 0 Loop time of 0.414239 on 1 procs for 826 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.350364023 -235.355814895 -235.355814895 Force two-norm initial, final = 0.766783 6.66373e-05 Force max component initial, final = 0.724948 4.95019e-05 Final line search alpha, max atom move = 1 4.95019e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27331 | 0.27331 | 0.27331 | 0.0 | 65.98 Neigh | 0.055366 | 0.055366 | 0.055366 | 0.0 | 13.37 Comm | 0.016634 | 0.016634 | 0.016634 | 0.0 | 4.02 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.16 Other | | 0.06812 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 258 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177583 -235.31117 -235.31117 211.27781 97.361886 123.61364 412.85792 -235.31117 0 1177600 -235.31636 -235.31636 30.366978 11.291678 35.747831 44.061425 -235.31636 0 1177700 -235.31734 -235.31734 -3.4059617 -0.52083483 2.0962748 -11.793325 -235.31734 0 1177800 -235.31761 -235.31761 3.1131799 3.6325076 4.2714157 1.4356163 -235.31761 0 1177900 -235.31769 -235.31769 -0.089609659 -0.29850093 -0.20076614 0.23043809 -235.31769 0 1178000 -235.31769 -235.31769 0.45288108 0.48858702 0.4821876 0.38786861 -235.31769 0 1178100 -235.31769 -235.31769 0.064761316 0.071700696 0.052652492 0.069930758 -235.31769 0 1178200 -235.31769 -235.31769 0.009964987 0.012968521 -0.020809826 0.037736266 -235.31769 0 1178300 -235.31769 -235.31769 0.1011107 0.13707283 0.16002534 0.0062339217 -235.31769 0 1178400 -235.31769 -235.31769 -0.0049615136 -0.0051675259 -0.0055504921 -0.0041665228 -235.31769 0 1178500 -235.31769 -235.31769 0.00017908303 0.00039139733 0.00052255042 -0.00037669865 -235.31769 0 1178600 -235.31769 -235.31769 1.7461352e-05 -0.00010162171 -0.00017960617 0.00033361194 -235.31769 0 1178627 -235.31769 -235.31769 0.0002010639 0.00018616756 0.00018195581 0.00023506832 -235.31769 0 Loop time of 0.467861 on 1 procs for 1044 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311174137 -235.317689386 -235.317689386 Force two-norm initial, final = 0.961746 7.52804e-07 Force max component initial, final = 0.884806 5.03631e-07 Final line search alpha, max atom move = 1 5.03631e-07 Iterations, force evaluations = 1044 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29647 | 0.29647 | 0.29647 | 0.0 | 63.37 Neigh | 0.09699 | 0.09699 | 0.09699 | 0.0 | 20.73 Comm | 0.02153 | 0.02153 | 0.02153 | 0.0 | 4.60 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.04 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.19 Other | | 0.05182 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 340 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178627 -235.27683 -235.27683 236.92981 109.99136 165.79757 435.00049 -235.27683 0 1178700 -235.28313 -235.28313 -0.14689382 -5.1059576 -11.20603 15.871306 -235.28313 0 1178800 -235.28321 -235.28321 -0.31438603 -0.30983271 -0.25390685 -0.37941852 -235.28321 0 1178900 -235.28324 -235.28324 0.59630738 0.66769923 0.61306026 0.50816264 -235.28324 0 1179000 -235.28324 -235.28324 0.054479313 0.080565898 0.080193085 0.0026789568 -235.28324 0 1179100 -235.28324 -235.28324 -0.017938266 -0.041396173 0.015257452 -0.027676077 -235.28324 0 1179200 -235.28324 -235.28324 -0.0034916588 -0.0036699951 -0.0035888234 -0.0032161579 -235.28324 0 1179232 -235.28324 -235.28324 -0.00062166526 -0.0012260063 3.9668127e-05 -0.00067865759 -235.28324 0 Loop time of 0.360054 on 1 procs for 605 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.276827037 -235.283238481 -235.283238481 Force two-norm initial, final = 1.03921 3.02205e-06 Force max component initial, final = 0.932692 2.63113e-06 Final line search alpha, max atom move = 1 2.63113e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27094 | 0.27094 | 0.27094 | 0.0 | 75.25 Neigh | 0.03386 | 0.03386 | 0.03386 | 0.0 | 9.40 Comm | 0.011477 | 0.011477 | 0.011477 | 0.0 | 3.19 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.14 Other | | 0.04317 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 172 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179232 -235.24737 -235.24737 230.57205 112.41504 169.10629 410.19483 -235.24737 0 1179300 -235.25137 -235.25137 -3.2583118 -8.8660006 -10.056726 9.1477907 -235.25137 0 1179400 -235.25148 -235.25148 8.8829987 12.144623 12.877752 1.6266206 -235.25148 0 1179500 -235.25154 -235.25154 -5.9894175 -5.5844762 -5.5570941 -6.8266823 -235.25154 0 1179600 -235.25159 -235.25159 -1.7188063 -4.7978615 -5.4405694 5.082012 -235.25159 0 1179700 -235.25162 -235.25162 4.4305191 6.1126451 6.4882292 0.69068306 -235.25162 0 1179800 -235.25182 -235.25182 9.5001031 10.262245 10.210886 8.0271774 -235.25182 0 1179900 -235.25186 -235.25186 0.056943943 -0.16843204 0.16248216 0.17678171 -235.25186 0 1180000 -235.25186 -235.25186 -0.080332366 -0.030059216 0.06467565 -0.27561353 -235.25186 0 1180100 -235.25186 -235.25186 0.0096745776 -0.035588932 -0.027188777 0.091801443 -235.25186 0 1180200 -235.25186 -235.25186 0.016563786 0.044011381 0.068319896 -0.06263992 -235.25186 0 1180300 -235.25186 -235.25186 0.0022908654 0.0081873264 -0.00024769242 -0.0010670379 -235.25186 0 1180400 -235.25186 -235.25186 0.00015727474 0.0013174127 5.9828272e-05 -0.00090541671 -235.25186 0 1180500 -235.25186 -235.25186 -7.7651251e-05 -0.00012329359 -8.1571749e-05 -2.8088415e-05 -235.25186 0 1180600 -235.25186 -235.25186 -4.7885442e-09 -4.7707262e-07 -5.1947118e-07 9.8217817e-07 -235.25186 0 1180641 -235.25186 -235.25186 -5.5701903e-08 -4.8974053e-08 -6.2960643e-08 -5.5171012e-08 -235.25186 0 Loop time of 0.688461 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.247367506 -235.251857503 -235.251857503 Force two-norm initial, final = 0.992689 7.90108e-10 Force max component initial, final = 0.879932 2.47096e-10 Final line search alpha, max atom move = 0.5 1.23548e-10 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36729 | 0.36729 | 0.36729 | 0.0 | 53.35 Neigh | 0.20932 | 0.20932 | 0.20932 | 0.0 | 30.40 Comm | 0.039627 | 0.039627 | 0.039627 | 0.0 | 5.76 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.03 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.18 Other | | 0.07077 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 1015 Dangerous builds = 948 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180641 -235.21677 -235.21677 222.07156 108.82877 161.70797 395.67795 -235.21677 0 1180700 -235.22044 -235.22044 3.5609261 3.4782372 3.3185986 3.8859424 -235.22044 0 1180800 -235.22057 -235.22057 -0.41100531 -1.9759317 -1.3624779 2.1053937 -235.22057 0 1180900 -235.22059 -235.22059 -0.076248659 -0.024539838 -0.083926184 -0.12027995 -235.22059 0 1181000 -235.22059 -235.22059 0.026474963 0.068891533 -0.082391082 0.092924439 -235.22059 0 1181100 -235.22059 -235.22059 0.0013635151 0.0029747988 0.0019733452 -0.00085759871 -235.22059 0 1181200 -235.22059 -235.22059 6.4631158e-05 0.00012927734 -0.00015070919 0.00021532533 -235.22059 0 1181241 -235.22059 -235.22059 -0.00048095276 -0.00053997563 -0.00055120367 -0.00035167899 -235.22059 0 Loop time of 0.249275 on 1 procs for 600 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 = -235.216769855 -235.220586475 -235.220586475 Force two-norm initial, final = 0.955455 1.88179e-06 Force max component initial, final = 0.849125 1.18321e-06 Final line search alpha, max atom move = 1 1.18321e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1688 | 0.1688 | 0.1688 | 0.0 | 67.71 Neigh | 0.035066 | 0.035066 | 0.035066 | 0.0 | 14.07 Comm | 0.012244 | 0.012244 | 0.012244 | 0.0 | 4.91 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.04 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.21 Other | | 0.03253 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 176 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181241 -235.19149 -235.19149 294.45378 183.63631 204.53287 495.19218 -235.19149 0 1181300 -235.19767 -235.19767 -3.978557 -9.6643565 -9.376756 7.1054415 -235.19767 0 1181400 -235.19772 -235.19772 6.0859501 7.6474133 7.5933099 3.0171269 -235.19772 0 1181500 -235.19798 -235.19798 -1.2168322 -1.6099439 -1.5973312 -0.44322153 -235.19798 0 1181600 -235.19805 -235.19805 0.42495163 0.9546678 -0.36976395 0.68995105 -235.19805 0 1181700 -235.19805 -235.19805 0.57810387 0.17698555 0.23394404 1.323382 -235.19805 0 1181800 -235.19805 -235.19805 0.13423282 -0.05406444 0.085693973 0.37106893 -235.19805 0 1181900 -235.19805 -235.19805 0.19951 0.39823752 0.13830967 0.061982809 -235.19805 0 1182000 -235.19805 -235.19805 -0.01189101 -0.014269266 -0.0056838909 -0.015719873 -235.19805 0 1182100 -235.19805 -235.19805 -0.0080689052 -0.0099030662 -0.0062552066 -0.0080484428 -235.19805 0 1182200 -235.19805 -235.19805 -0.001219787 -0.0019182233 -0.00068831501 -0.0010528228 -235.19805 0 1182277 -235.19805 -235.19805 9.8897306e-06 7.5744519e-06 7.0468668e-06 1.5047873e-05 -235.19805 0 Loop time of 0.465113 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 = -235.19148761 -235.198053525 -235.198053525 Force two-norm initial, final = 1.2273 6.74922e-08 Force max component initial, final = 1.06307 3.22986e-08 Final line search alpha, max atom move = 1 3.22986e-08 Iterations, force evaluations = 1036 2071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27544 | 0.27544 | 0.27544 | 0.0 | 59.22 Neigh | 0.11035 | 0.11035 | 0.11035 | 0.0 | 23.73 Comm | 0.025052 | 0.025052 | 0.025052 | 0.0 | 5.39 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.20 Other | | 0.05321 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 494 Dangerous builds = 451 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182277 -235.20304 -235.20304 -101.04405 -83.70668 -58.134935 -161.29052 -235.20304 0 1182300 -235.20325 -235.20325 19.576719 11.709892 12.278295 34.74197 -235.20325 0 1182400 -235.20358 -235.20358 -12.553236 -16.268971 -15.889374 -5.5013616 -235.20358 0 1182500 -235.20367 -235.20367 -3.1467817 0.23678765 -0.13311238 -9.5440203 -235.20367 0 1182600 -235.20371 -235.20371 16.987693 20.619321 20.278087 10.06567 -235.20371 0 1182700 -235.20378 -235.20378 -0.18587458 -0.3408162 -0.32847262 0.11166507 -235.20378 0 1182800 -235.20379 -235.20379 -0.060828548 0.1451189 -0.18713931 -0.14046523 -235.20379 0 1182900 -235.20379 -235.20379 -0.038230394 0.0951543 -0.17588225 -0.033963231 -235.20379 0 1182992 -235.20379 -235.20379 -0.026922808 -0.019927916 -0.028283974 -0.032556534 -235.20379 0 Loop time of 0.407825 on 1 procs for 715 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 = -235.203039427 -235.20378561 -235.20378561 Force two-norm initial, final = 0.413103 0.00012828 Force max component initial, final = 0.346425 6.99296e-05 Final line search alpha, max atom move = 1 6.99296e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19408 | 0.19408 | 0.19408 | 0.0 | 47.59 Neigh | 0.15004 | 0.15004 | 0.15004 | 0.0 | 36.79 Comm | 0.024524 | 0.024524 | 0.024524 | 0.0 | 6.01 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.14 Other | | 0.03847 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 710 Dangerous builds = 678 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182992 -235.18559 -235.18559 320.73544 230.57811 214.28428 517.34393 -235.18559 0 1183000 -235.1914 -235.1914 -28.96584 -38.747553 -33.155557 -14.994411 -235.1914 0 1183100 -235.19231 -235.19231 -8.1340782 -7.818232 -7.8778579 -8.7061447 -235.19231 0 1183200 -235.19236 -235.19236 -2.138071 -6.1771366 -5.9879605 5.750884 -235.19236 0 1183300 -235.1924 -235.1924 3.4630066 4.9452159 4.8826262 0.56117788 -235.1924 0 1183400 -235.19272 -235.19272 -0.55042786 -1.485553 -1.3457988 1.1800682 -235.19272 0 1183500 -235.19273 -235.19273 0.27751836 0.4819479 0.21685649 0.13375071 -235.19273 0 1183600 -235.19273 -235.19273 0.035057143 0.0057052087 0.067386939 0.032079282 -235.19273 0 1183700 -235.19273 -235.19273 -0.034037824 -0.069370976 -0.021166892 -0.011575605 -235.19273 0 1183800 -235.19273 -235.19273 -0.0010684757 -0.0010548374 -0.00059923803 -0.0015513516 -235.19273 0 1183900 -235.19273 -235.19273 -0.00049720716 -0.00058496142 -2.4331609e-05 -0.00088232846 -235.19273 0 1184000 -235.19273 -235.19273 -0.00012335382 -0.00031199805 0.00010684061 -0.00016490403 -235.19273 0 1184067 -235.19273 -235.19273 -8.317008e-07 -1.4554199e-08 -8.5926651e-07 -1.6212817e-06 -235.19273 0 Loop time of 0.566275 on 1 procs for 1075 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.185591734 -235.192727295 -235.192727295 Force two-norm initial, final = 1.31212 2.11305e-07 Force max component initial, final = 1.11098 4.34347e-08 Final line search alpha, max atom move = 0.5 2.17174e-08 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30317 | 0.30317 | 0.30317 | 0.0 | 53.54 Neigh | 0.16893 | 0.16893 | 0.16893 | 0.0 | 29.83 Comm | 0.031956 | 0.031956 | 0.031956 | 0.0 | 5.64 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.04 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.17 Other | | 0.06108 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 746 Dangerous builds = 721 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184067 -235.19125 -235.19125 267.77476 206.7343 202.88693 393.70307 -235.19125 0 1184100 -235.19381 -235.19381 -6.1715918 -3.6498781 -3.2078573 -11.65704 -235.19381 0 1184200 -235.19401 -235.19401 -0.37446568 -0.49819433 -2.0954369 1.4702342 -235.19401 0 1184300 -235.19403 -235.19403 0.23337396 0.35209046 0.16322288 0.18480853 -235.19403 0 1184400 -235.19403 -235.19403 -0.027876199 -0.054201848 -0.0033446699 -0.026082079 -235.19403 0 1184500 -235.19403 -235.19403 0.033939215 0.086770511 0.016044417 -0.0009972839 -235.19403 0 1184600 -235.19403 -235.19403 0.002654663 0.00049280404 0.0058670408 0.0016041442 -235.19403 0 1184700 -235.19403 -235.19403 0.00045217297 0.00040327036 0.00031146751 0.00064178103 -235.19403 0 1184800 -235.19403 -235.19403 0.0010065548 0.0010195998 0.0010780069 0.00092205756 -235.19403 0 1184873 -235.19403 -235.19403 -1.496724e-05 -1.3709378e-05 4.3591099e-06 -3.5551453e-05 -235.19403 0 Loop time of 0.295908 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 = -235.191248516 -235.194031545 -235.194031545 Force two-norm initial, final = 1.05625 8.30202e-08 Force max component initial, final = 0.845889 7.63854e-08 Final line search alpha, max atom move = 1 7.63854e-08 Iterations, force evaluations = 806 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20887 | 0.20887 | 0.20887 | 0.0 | 70.58 Neigh | 0.032139 | 0.032139 | 0.032139 | 0.0 | 10.86 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 4.80 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.04 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.24 Other | | 0.03988 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 157 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 : 1184873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184873 -235.19516 -235.19516 220.9589 174.78988 181.85663 306.23018 -235.19516 0 1184900 -235.19589 -235.19589 -5.8189491 10.568428 10.543157 -38.568432 -235.19589 0 1185000 -235.19634 -235.19634 -4.3241932 -10.225313 -10.164128 7.416862 -235.19634 0 1185100 -235.19641 -235.19641 4.9971697 6.1457725 6.12739 2.7183466 -235.19641 0 1185200 -235.19644 -235.19644 -3.0986377 -2.2160927 -2.217257 -4.8625633 -235.19644 0 1185300 -235.19656 -235.19656 0.51359169 -0.030348235 0.78813873 0.78298457 -235.19656 0 1185400 -235.19657 -235.19657 0.010144806 0.059440428 -0.018856551 -0.010149461 -235.19657 0 1185500 -235.19657 -235.19657 0.10171473 0.099048338 0.21938572 -0.013289864 -235.19657 0 1185600 -235.19657 -235.19657 0.078796401 -0.003246349 0.12591302 0.11372253 -235.19657 0 1185700 -235.19657 -235.19657 -0.00048205349 -0.0013918243 0.0006503786 -0.0007047148 -235.19657 0 1185800 -235.19657 -235.19657 -0.00020011866 6.9170698e-05 -0.00048398086 -0.00018554582 -235.19657 0 1185900 -235.19657 -235.19657 -0.00014723668 -8.4166705e-05 -0.00021898081 -0.00013856252 -235.19657 0 1185943 -235.19657 -235.19657 4.2420217e-08 1.347887e-08 2.4742248e-07 -1.336407e-07 -235.19657 0 Loop time of 0.510163 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.195155185 -235.196572043 -235.196572043 Force two-norm initial, final = 0.856282 2.98171e-08 Force max component initial, final = 0.658185 8.93712e-09 Final line search alpha, max atom move = 0.5 4.46856e-09 Iterations, force evaluations = 1070 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27213 | 0.27213 | 0.27213 | 0.0 | 53.34 Neigh | 0.15483 | 0.15483 | 0.15483 | 0.0 | 30.35 Comm | 0.029005 | 0.029005 | 0.029005 | 0.0 | 5.69 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.17 Other | | 0.05316 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 703 Dangerous builds = 679 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185943 -235.19785 -235.19785 180.94626 147.35841 147.11326 248.36711 -235.19785 0 1186000 -235.19873 -235.19873 -7.8282202 1.1198115 -11.452893 -13.151579 -235.19873 0 1186100 -235.19876 -235.19876 0.1008407 0.14690389 -0.046870486 0.20248869 -235.19876 0 1186200 -235.19876 -235.19876 0.51367348 0.5647818 0.40252535 0.57371329 -235.19876 0 1186300 -235.19876 -235.19876 -0.077592019 -0.086252896 -0.059119009 -0.087404152 -235.19876 0 1186400 -235.19876 -235.19876 0.00020126441 0.00047374152 -0.0013245094 0.0014545611 -235.19876 0 1186500 -235.19876 -235.19876 1.5313383e-05 5.5943194e-05 1.2630762e-05 -2.2633808e-05 -235.19876 0 1186600 -235.19876 -235.19876 3.2579742e-06 -2.1495131e-06 6.8729026e-06 5.0505332e-06 -235.19876 0 1186700 -235.19876 -235.19876 -6.5080658e-09 -4.570756e-08 -2.2362839e-08 4.8546202e-08 -235.19876 0 1186728 -235.19876 -235.19876 3.1612039e-08 -2.2186383e-08 6.5018421e-09 1.1052066e-07 -235.19876 0 Loop time of 0.348936 on 1 procs for 785 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197850164 -235.198763052 -235.198763052 Force two-norm initial, final = 0.699708 2.43617e-10 Force max component initial, final = 0.533976 2.37635e-10 Final line search alpha, max atom move = 1 2.37635e-10 Iterations, force evaluations = 785 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26943 | 0.26943 | 0.26943 | 0.0 | 77.22 Neigh | 0.024787 | 0.024787 | 0.024787 | 0.0 | 7.10 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 3.97 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.04 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.19 Other | | 0.04008 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 114 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186728 -235.19979 -235.19979 120.45526 97.568978 98.660257 165.13655 -235.19979 0 1186800 -235.20016 -235.20016 -0.20571243 -0.67349705 -0.33664117 0.39300092 -235.20016 0 1186900 -235.20018 -235.20018 0.18844377 0.11875509 0.2361395 0.21043673 -235.20018 0 1187000 -235.20018 -235.20018 0.10755771 0.15050115 0.11891722 0.053254765 -235.20018 0 1187100 -235.20018 -235.20018 0.065646316 0.13573952 0.11982346 -0.058624029 -235.20018 0 1187200 -235.20018 -235.20018 0.072455498 0.089224458 0.10063674 0.027505292 -235.20018 0 1187300 -235.20018 -235.20018 0.0031234167 0.0063645693 -0.00032679285 0.0033324736 -235.20018 0 1187400 -235.20018 -235.20018 0.023889966 0.022847571 0.013971018 0.034851308 -235.20018 0 1187457 -235.20018 -235.20018 -6.4522251e-05 -1.0175846e-05 -0.00014357243 -3.9818476e-05 -235.20018 0 Loop time of 0.269604 on 1 procs for 729 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199791189 -235.200177652 -235.200177652 Force two-norm initial, final = 0.46571 2.12856e-06 Force max component initial, final = 0.355119 6.89365e-07 Final line search alpha, max atom move = 0.5 3.44683e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19219 | 0.19219 | 0.19219 | 0.0 | 71.28 Neigh | 0.026811 | 0.026811 | 0.026811 | 0.0 | 9.94 Comm | 0.01279 | 0.01279 | 0.01279 | 0.0 | 4.74 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.05 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.23 Other | | 0.03704 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 130 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 : 1187457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187457 -235.20065 -235.20065 55.010017 43.72758 45.151013 76.151457 -235.20065 0 1187500 -235.20072 -235.20072 -0.51951992 0.51527978 0.44463376 -2.5184733 -235.20072 0 1187600 -235.20073 -235.20073 -0.32609819 -0.40301337 -0.37374169 -0.20153951 -235.20073 0 1187700 -235.20073 -235.20073 -0.0017622153 -0.023471957 -0.021785206 0.039970517 -235.20073 0 1187800 -235.20073 -235.20073 0.041086314 0.04292104 0.041841415 0.038496487 -235.20073 0 1187900 -235.20073 -235.20073 -0.00055872287 -0.00057680363 -0.00083610812 -0.00026325685 -235.20073 0 1187948 -235.20073 -235.20073 -2.7987612e-05 7.1575238e-05 -5.649226e-05 -9.9045815e-05 -235.20073 0 Loop time of 0.183835 on 1 procs for 491 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200647261 -235.200727027 -235.200727027 Force two-norm initial, final = 0.213221 2.95288e-07 Force max component initial, final = 0.163786 2.13031e-07 Final line search alpha, max atom move = 1 2.13031e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13286 | 0.13286 | 0.13286 | 0.0 | 72.27 Neigh | 0.016287 | 0.016287 | 0.016287 | 0.0 | 8.86 Comm | 0.0085764 | 0.0085764 | 0.0085764 | 0.0 | 4.67 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.05 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.24 Other | | 0.02559 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 66 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187948 -235.20071 -235.20071 -2.3862779 -1.9090499 -1.9295011 -3.3202828 -235.20071 0 1188000 -235.20071 -235.20071 0.03980895 0.045984354 -0.018977603 0.092420098 -235.20071 0 1188100 -235.20071 -235.20071 0.00052008787 0.0025772188 -0.00052006077 -0.00049689442 -235.20071 0 1188174 -235.20071 -235.20071 0.0033373331 0.001073525 0.0048563276 0.0040821466 -235.20071 0 Loop time of 0.0652959 on 1 procs for 226 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200707663 -235.20070782 -235.20070782 Force two-norm initial, final = 0.00926446 1.39378e-05 Force max component initial, final = 0.00714173 1.04456e-05 Final line search alpha, max atom move = 1 1.04456e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052212 | 0.052212 | 0.052212 | 0.0 | 79.96 Neigh | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.58 Comm | 0.0028143 | 0.0028143 | 0.0028143 | 0.0 | 4.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.04 Modify | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.26 Other | | 0.009691 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 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 : 1188174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188174 -235.2 -235.2 -60.480064 -48.528343 -49.946724 -82.965126 -235.2 0 1188200 -235.20004 -235.20004 8.4145541 10.788706 10.705246 3.7497104 -235.20004 0 1188300 -235.20009 -235.20009 -0.010851285 -0.061796751 -0.075076935 0.10431983 -235.20009 0 1188400 -235.20009 -235.20009 0.13402107 0.093555474 0.21851199 0.089995737 -235.20009 0 1188500 -235.20009 -235.20009 0.023409193 0.014942571 0.11904502 -0.063760017 -235.20009 0 1188600 -235.20009 -235.20009 -0.0043141199 -0.0050346561 -0.0045530698 -0.0033546338 -235.20009 0 1188700 -235.20009 -235.20009 0.00015451733 0.00028367217 0.00037689584 -0.00019701601 -235.20009 0 1188800 -235.20009 -235.20009 8.3873399e-08 -1.2323871e-07 -5.7376953e-06 6.1125542e-06 -235.20009 0 1188900 -235.20009 -235.20009 2.5292144e-08 -6.0958838e-08 4.3138332e-08 9.3696937e-08 -235.20009 0 1188924 -235.20009 -235.20009 5.3210629e-10 6.9642258e-08 1.2062403e-07 -1.8866997e-07 -235.20009 0 Loop time of 0.273714 on 1 procs for 750 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199999112 -235.200092787 -235.200092787 Force two-norm initial, final = 0.233874 5.69821e-10 Force max component initial, final = 0.178452 4.05807e-10 Final line search alpha, max atom move = 1 4.05807e-10 Iterations, force evaluations = 750 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18384 | 0.18384 | 0.18384 | 0.0 | 67.16 Neigh | 0.041477 | 0.041477 | 0.041477 | 0.0 | 15.15 Comm | 0.013529 | 0.013529 | 0.013529 | 0.0 | 4.94 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.05 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.21 Other | | 0.03418 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8412 ave 8412 max 8412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8412 Ave neighs/atom = 72.5172 Neighbor list builds = 200 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188924 -235.19819 -235.19819 -128.58844 -106.12439 -106.36277 -173.27814 -235.19819 0 1189000 -235.1986 -235.1986 -2.247381 3.4853358 -8.6058111 -1.6216676 -235.1986 0 1189100 -235.19861 -235.19861 0.85487607 1.5266853 0.13703116 0.90091171 -235.19861 0 1189200 -235.19861 -235.19861 -0.0077567092 0.077992314 -0.056615718 -0.044646724 -235.19861 0 1189300 -235.19861 -235.19861 -4.0097506e-05 0.00017414184 -0.00011669136 -0.00017774301 -235.19861 0 1189369 -235.19861 -235.19861 -2.3074257e-05 -2.4239439e-05 -3.4417026e-05 -1.0566305e-05 -235.19861 0 Loop time of 0.156152 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198192801 -235.198609672 -235.198609672 Force two-norm initial, final = 0.495102 2.01043e-07 Force max component initial, final = 0.372682 7.40139e-08 Final line search alpha, max atom move = 1 7.40139e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11291 | 0.11291 | 0.11291 | 0.0 | 72.31 Neigh | 0.014097 | 0.014097 | 0.014097 | 0.0 | 9.03 Comm | 0.0073719 | 0.0073719 | 0.0073719 | 0.0 | 4.72 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.04 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.23 Other | | 0.02136 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 71 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189369 -235.19542 -235.19542 -191.9014 -160.0158 -159.00279 -256.68562 -235.19542 0 1189400 -235.19622 -235.19622 3.2704656 -11.076661 -10.946926 31.834984 -235.19622 0 1189500 -235.19635 -235.19635 -0.16127947 0.07074937 -0.85630479 0.301717 -235.19635 0 1189600 -235.19636 -235.19636 -0.063833873 0.015863724 -0.081913033 -0.12545231 -235.19636 0 1189700 -235.19636 -235.19636 0.37461451 0.37340211 0.42504804 0.32539339 -235.19636 0 1189800 -235.19636 -235.19636 0.0093754218 -0.010287907 0.030791628 0.0076225446 -235.19636 0 1189900 -235.19636 -235.19636 0.050050191 0.043414852 0.058859851 0.04787587 -235.19636 0 1190000 -235.19636 -235.19636 0.089578269 0.11235473 0.086441256 0.069938821 -235.19636 0 1190100 -235.19636 -235.19636 0.057587911 0.038768143 0.085681509 0.048314081 -235.19636 0 1190136 -235.19636 -235.19636 0.0023783191 0.00089135549 0.00091208155 0.0053315203 -235.19636 0 Loop time of 0.27614 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195418998 -235.196361383 -235.196361383 Force two-norm initial, final = 0.73752 1.8219e-05 Force max component initial, final = 0.551983 1.1464e-05 Final line search alpha, max atom move = 1 1.1464e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1972 | 0.1972 | 0.1972 | 0.0 | 71.41 Neigh | 0.027699 | 0.027699 | 0.027699 | 0.0 | 10.03 Comm | 0.013064 | 0.013064 | 0.013064 | 0.0 | 4.73 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.05 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.24 Other | | 0.03739 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 116 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 : 1190136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190136 -235.19246 -235.19246 -224.17207 -180.18005 -190.07524 -302.26091 -235.19246 0 1190200 -235.19363 -235.19363 -3.30031 0.26885212 0.32328312 -10.493065 -235.19363 0 1190300 -235.19368 -235.19368 5.4427235 3.1201814 3.0857363 10.122253 -235.19368 0 1190400 -235.19373 -235.19373 -7.4850101 -7.8024768 -7.8047238 -6.8478297 -235.19373 0 1190500 -235.19382 -235.19382 0.69069491 0.77619395 0.0035713022 1.2923195 -235.19382 0 1190600 -235.19383 -235.19383 0.08045518 0.20140514 0.038926213 0.0010341855 -235.19383 0 1190700 -235.19383 -235.19383 0.12938674 -0.12679777 0.24868132 0.26627667 -235.19383 0 1190800 -235.19383 -235.19383 0.26405113 0.17322589 0.24990479 0.3690227 -235.19383 0 1190900 -235.19383 -235.19383 -0.0013542661 -0.0011867677 -0.0012385009 -0.0016375298 -235.19383 0 1191000 -235.19383 -235.19383 -3.1786867e-05 -7.098174e-05 0.00010028804 -0.0001246669 -235.19383 0 1191095 -235.19383 -235.19383 1.0620807e-07 -2.428214e-06 6.509622e-07 2.095876e-06 -235.19383 0 Loop time of 0.459584 on 1 procs for 959 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192458621 -235.193833447 -235.193833447 Force two-norm initial, final = 0.862865 7.3472e-09 Force max component initial, final = 0.64983 5.21888e-09 Final line search alpha, max atom move = 1 5.21888e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25324 | 0.25324 | 0.25324 | 0.0 | 55.10 Neigh | 0.13042 | 0.13042 | 0.13042 | 0.0 | 28.38 Comm | 0.025705 | 0.025705 | 0.025705 | 0.0 | 5.59 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.18 Other | | 0.04926 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 592 Dangerous builds = 561 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191095 -235.19048 -235.19048 -247.75086 -192.19425 -201.53067 -349.52765 -235.19048 0 1191100 -235.1908 -235.1908 23.978312 14.704789 15.648686 41.58146 -235.1908 0 1191200 -235.19205 -235.19205 -26.184026 -32.448152 -32.242422 -13.861505 -235.19205 0 1191300 -235.19244 -235.19244 -6.5006902 0.12012237 -0.22590883 -19.396284 -235.19244 0 1191400 -235.1926 -235.1926 8.9250071 5.2108381 5.4681718 16.096011 -235.1926 0 1191500 -235.19288 -235.19288 -3.9188466 -7.8685354 -7.629458 3.7414534 -235.19288 0 1191600 -235.19296 -235.19296 -1.0656809 -1.1167243 -0.66046742 -1.4198511 -235.19296 0 1191700 -235.19297 -235.19297 0.3296614 0.29199408 0.351064 0.34592612 -235.19297 0 1191800 -235.19297 -235.19297 0.015235717 -0.070869505 0.14601638 -0.029439721 -235.19297 0 1191900 -235.19297 -235.19297 -0.00079873623 -0.00074679241 -0.0047450281 0.0030956118 -235.19297 0 1191914 -235.19297 -235.19297 0.0024410723 0.0093414209 0.0030021848 -0.0050203888 -235.19297 0 Loop time of 0.465445 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190482507 -235.192965309 -235.192965309 Force two-norm initial, final = 0.964689 3.76245e-05 Force max component initial, final = 0.751225 2.00703e-05 Final line search alpha, max atom move = 1 2.00703e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21511 | 0.21511 | 0.21511 | 0.0 | 46.22 Neigh | 0.17881 | 0.17881 | 0.17881 | 0.0 | 38.42 Comm | 0.028151 | 0.028151 | 0.028151 | 0.0 | 6.05 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.15 Other | | 0.04255 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 814 Dangerous builds = 768 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191914 -235.19905 -235.19905 -298.95733 -219.64729 -211.20165 -466.02306 -235.19905 0 1192000 -235.20294 -235.20294 31.699246 45.20392 44.224284 5.6695356 -235.20294 0 1192100 -235.20417 -235.20417 -26.747413 -24.290205 -24.591578 -31.360457 -235.20417 0 1192200 -235.20462 -235.20462 -6.9469257 -16.615018 -15.639229 11.41347 -235.20462 0 1192300 -235.20524 -235.20524 4.2895407 2.4291927 2.5628204 7.8766089 -235.20524 0 1192400 -235.20528 -235.20528 -4.6425572 -6.8314514 -6.6133013 -0.4829189 -235.20528 0 1192500 -235.20544 -235.20544 0.2396693 -0.10472071 -0.068308742 0.89203735 -235.20544 0 1192600 -235.20551 -235.20551 -0.1738918 -0.11076422 -0.19236541 -0.21854578 -235.20551 0 1192700 -235.20551 -235.20551 0.0037205312 0.0021507955 -0.0014389772 0.010449775 -235.20551 0 1192800 -235.20551 -235.20551 0.012720298 0.056207041 -0.045158108 0.027111961 -235.20551 0 1192832 -235.20551 -235.20551 0.010404596 0.026307417 0.0069155355 -0.0020091638 -235.20551 0 Loop time of 0.539322 on 1 procs for 918 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199045613 -235.205508292 -235.205508292 Force two-norm initial, final = 1.20503 6.75405e-05 Force max component initial, final = 1.00123 5.64969e-05 Final line search alpha, max atom move = 1 5.64969e-05 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24087 | 0.24087 | 0.24087 | 0.0 | 44.66 Neigh | 0.2183 | 0.2183 | 0.2183 | 0.0 | 40.48 Comm | 0.032586 | 0.032586 | 0.032586 | 0.0 | 6.04 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.14 Other | | 0.04665 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1036 Dangerous builds = 923 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192832 -235.22791 -235.22791 -258.62311 -157.70037 -188.64841 -429.52057 -235.22791 0 1192900 -235.23067 -235.23067 30.953176 44.088029 44.309654 4.4618435 -235.23067 0 1193000 -235.23181 -235.23181 -24.24395 -22.048651 -22.156143 -28.527055 -235.23181 0 1193100 -235.23218 -235.23218 -5.7304748 -13.442612 -13.504285 9.7554731 -235.23218 0 1193200 -235.2326 -235.2326 1.6737444 0.62600493 0.60338866 3.7918395 -235.2326 0 1193300 -235.23285 -235.23285 0.17708054 0.10622449 0.4336769 -0.008659764 -235.23285 0 1193400 -235.23287 -235.23287 0.30741384 0.57902405 0.30896242 0.034255058 -235.23287 0 1193500 -235.23287 -235.23287 -0.041023652 -0.049794475 -0.016689043 -0.056587439 -235.23287 0 1193600 -235.23287 -235.23287 -0.012515306 -0.079416709 0.069255024 -0.027384232 -235.23287 0 1193700 -235.23287 -235.23287 -0.090427002 -0.11068112 -0.079503084 -0.081096805 -235.23287 0 1193800 -235.23287 -235.23287 0.075284363 0.049939025 0.099004727 0.076909338 -235.23287 0 1193833 -235.23287 -235.23287 -0.007243478 -0.0011653758 0.00032978672 -0.020894845 -235.23287 0 Loop time of 0.529087 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.227912469 -235.232869251 -235.232869251 Force two-norm initial, final = 1.07139 4.88505e-05 Force max component initial, final = 0.922345 4.48771e-05 Final line search alpha, max atom move = 1 4.48771e-05 Iterations, force evaluations = 1001 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27199 | 0.27199 | 0.27199 | 0.0 | 51.41 Neigh | 0.17285 | 0.17285 | 0.17285 | 0.0 | 32.67 Comm | 0.030528 | 0.030528 | 0.030528 | 0.0 | 5.77 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.16 Other | | 0.05267 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 796 Dangerous builds = 737 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193833 -235.26122 -235.26122 -205.19795 -109.57939 -158.85709 -347.15737 -235.26122 0 1193900 -235.26301 -235.26301 -13.247033 -1.230436 0.56912863 -39.079792 -235.26301 0 1194000 -235.26353 -235.26353 12.473795 7.6301203 6.8910688 22.900196 -235.26353 0 1194100 -235.2637 -235.2637 -10.362244 -12.732769 -13.226593 -5.127369 -235.2637 0 1194200 -235.26392 -235.26392 0.78917169 1.6066897 1.7687811 -1.0079558 -235.26392 0 1194300 -235.26407 -235.26407 2.3055719 1.3468259 1.848734 3.7211557 -235.26407 0 1194400 -235.26409 -235.26409 -0.40573948 -2.8525425 2.1176664 -0.48234229 -235.26409 0 1194500 -235.26409 -235.26409 0.4610636 0.24105007 0.52773448 0.61440626 -235.26409 0 1194600 -235.26409 -235.26409 -0.010612285 -0.0043917558 -0.0089664468 -0.018478652 -235.26409 0 1194614 -235.26409 -235.26409 -0.0027767434 -0.00039499455 -0.0035629226 -0.0043723132 -235.26409 0 Loop time of 0.440162 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.261221957 -235.26408996 -235.26408996 Force two-norm initial, final = 0.859086 1.4733e-05 Force max component initial, final = 0.745157 9.38664e-06 Final line search alpha, max atom move = 1 9.38664e-06 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21081 | 0.21081 | 0.21081 | 0.0 | 47.89 Neigh | 0.16159 | 0.16159 | 0.16159 | 0.0 | 36.71 Comm | 0.025911 | 0.025911 | 0.025911 | 0.0 | 5.89 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.16 Other | | 0.04102 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 792 Dangerous builds = 718 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194614 -235.28873 -235.28873 -179.0506 -93.125012 -146.4039 -297.6229 -235.28873 0 1194700 -235.29011 -235.29011 20.990706 28.885001 32.14926 1.9378581 -235.29011 0 1194800 -235.29052 -235.29052 -13.122297 -12.168402 -11.951452 -15.247035 -235.29052 0 1194900 -235.29067 -235.29067 -2.9330838 -7.5473698 -9.5013352 8.2494536 -235.29067 0 1195000 -235.29091 -235.29091 -1.9453778 -2.6769196 -2.5886576 -0.57055614 -235.29091 0 1195100 -235.291 -235.291 0.1240482 0.02780065 0.22660212 0.11774184 -235.291 0 1195200 -235.29101 -235.29101 0.0083377064 0.2001972 0.083392151 -0.25857623 -235.29101 0 1195300 -235.29101 -235.29101 0.034264838 0.042444426 0.041193652 0.019156437 -235.29101 0 1195371 -235.29101 -235.29101 0.0028678004 0.0026616013 0.006557956 -0.00061615615 -235.29101 0 Loop time of 0.404843 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 = -235.288728801 -235.291005314 -235.291005314 Force two-norm initial, final = 0.744258 1.54712e-05 Force max component initial, final = 0.638623 1.40694e-05 Final line search alpha, max atom move = 1 1.40694e-05 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19493 | 0.19493 | 0.19493 | 0.0 | 48.15 Neigh | 0.14807 | 0.14807 | 0.14807 | 0.0 | 36.58 Comm | 0.023823 | 0.023823 | 0.023823 | 0.0 | 5.88 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.15 Other | | 0.03729 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 702 Dangerous builds = 618 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195371 -235.31259 -235.31259 -201.99669 -99.866004 -165.12286 -341.00122 -235.31259 0 1195400 -235.31653 -235.31653 -9.0549681 -1.9888699 4.2375686 -29.413603 -235.31653 0 1195500 -235.31674 -235.31674 11.78734 9.2135005 7.4129924 18.735526 -235.31674 0 1195600 -235.31686 -235.31686 -10.026629 -11.444782 -12.790499 -5.8446055 -235.31686 0 1195700 -235.31694 -235.31694 -2.1320818 -0.57539751 0.6499746 -6.4708225 -235.31694 0 1195800 -235.31699 -235.31699 8.8252656 6.526323 4.8398391 15.109635 -235.31699 0 1195900 -235.31704 -235.31704 -5.2877986 -5.8750654 -6.4591619 -3.5291685 -235.31704 0 1196000 -235.31719 -235.31719 6.5054833 16.119414 23.773771 -20.376735 -235.31719 0 1196100 -235.31733 -235.31733 -1.3520894 -0.53216012 -0.0058271834 -3.5182809 -235.31733 0 1196200 -235.31736 -235.31736 -0.56205546 -3.2669156 1.6235744 -0.042825191 -235.31736 0 1196300 -235.31736 -235.31736 -0.10133576 -0.12116933 -0.10769313 -0.075144826 -235.31736 0 1196400 -235.31736 -235.31736 -0.035058618 -0.023582682 -0.022883398 -0.058709776 -235.31736 0 1196500 -235.31736 -235.31736 -0.0076318551 0.04416899 -0.095070638 0.028006083 -235.31736 0 1196600 -235.31736 -235.31736 -1.4505254e-05 -0.00094019681 -0.0004659191 0.0013626002 -235.31736 0 1196618 -235.31736 -235.31736 1.6607961e-06 -5.2484697e-05 8.0134557e-05 -2.2667472e-05 -235.31736 0 Loop time of 0.732082 on 1 procs for 1247 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.312587732 -235.317361427 -235.317361427 Force two-norm initial, final = 0.84835 5.96917e-07 Force max component initial, final = 0.731462 1.96879e-07 Final line search alpha, max atom move = 1 1.96879e-07 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34916 | 0.34916 | 0.34916 | 0.0 | 47.69 Neigh | 0.26848 | 0.26848 | 0.26848 | 0.0 | 36.67 Comm | 0.04352 | 0.04352 | 0.04352 | 0.0 | 5.94 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.03 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.15 Other | | 0.06962 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 1178 Dangerous builds = 1041 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196618 -235.3434 -235.3434 -194.03204 -85.367602 -142.45559 -354.27294 -235.3434 0 1196700 -235.35009 -235.35009 -7.4392369 -7.6832488 -7.9509052 -6.6835566 -235.35009 0 1196800 -235.35027 -235.35027 0.73267642 0.97762356 1.0035248 0.21688091 -235.35027 0 1196900 -235.35027 -235.35027 -0.38844368 -0.095109472 0.15950291 -1.2297245 -235.35027 0 1197000 -235.35027 -235.35027 0.1328137 0.018494366 0.080375073 0.29957165 -235.35027 0 1197100 -235.35027 -235.35027 -0.056149542 0.027404967 -0.071024927 -0.12482866 -235.35027 0 1197200 -235.35027 -235.35027 -0.011052003 0.010994536 -0.056894071 0.012743526 -235.35027 0 1197300 -235.35027 -235.35027 0.012810396 0.01530105 0.01821037 0.0049197685 -235.35027 0 1197400 -235.35027 -235.35027 0.0013391951 0.0011554625 0.0014378278 0.001424295 -235.35027 0 1197418 -235.35027 -235.35027 0.0017852464 0.0027633144 0.0013665584 0.0012258665 -235.35027 0 Loop time of 0.312379 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 = -235.343396617 -235.350269635 -235.350269635 Force two-norm initial, final = 0.849726 7.36347e-06 Force max component initial, final = 0.759558 5.91865e-06 Final line search alpha, max atom move = 1 5.91865e-06 Iterations, force evaluations = 800 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21999 | 0.21999 | 0.21999 | 0.0 | 70.43 Neigh | 0.033703 | 0.033703 | 0.033703 | 0.0 | 10.79 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 4.83 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.05 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.25 Other | | 0.04267 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 151 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197418 -235.38344 -235.38344 -151.9083 -91.742954 -54.854023 -309.12791 -235.38344 0 1197500 -235.38855 -235.38855 -3.273256 -0.78539919 2.1551285 -11.189497 -235.38855 0 1197600 -235.38872 -235.38872 14.375754 12.328157 10.153883 20.645221 -235.38872 0 1197700 -235.38881 -235.38881 -6.2501909 -6.7579445 -7.5289069 -4.4637214 -235.38881 0 1197800 -235.3891 -235.3891 -20.130387 -21.305538 -17.573297 -21.512326 -235.3891 0 1197900 -235.38916 -235.38916 0.6456695 -6.0292376 6.8307528 1.1354934 -235.38916 0 1198000 -235.38917 -235.38917 0.10126818 0.30453106 -0.057014352 0.056287821 -235.38917 0 1198100 -235.38917 -235.38917 0.8370805 0.5874115 1.3113424 0.61248761 -235.38917 0 1198200 -235.38917 -235.38917 -0.045502047 -0.048774676 -0.04804845 -0.039683016 -235.38917 0 1198300 -235.38917 -235.38917 -0.028749639 -0.038243542 -0.028686114 -0.019319261 -235.38917 0 1198400 -235.38917 -235.38917 -0.0077594685 -0.0080539333 -0.010090789 -0.005133683 -235.38917 0 1198458 -235.38917 -235.38917 -0.00059828144 -0.00087090823 -0.0014424643 0.00051852823 -235.38917 0 Loop time of 0.497655 on 1 procs for 1040 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.38344438 -235.389166009 -235.389166009 Force two-norm initial, final = 0.715169 1.07212e-05 Force max component initial, final = 0.662396 3.08913e-06 Final line search alpha, max atom move = 1 3.08913e-06 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2679 | 0.2679 | 0.2679 | 0.0 | 53.83 Neigh | 0.149 | 0.149 | 0.149 | 0.0 | 29.94 Comm | 0.027722 | 0.027722 | 0.027722 | 0.0 | 5.57 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.17 Other | | 0.05201 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 700 Dangerous builds = 605 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198458 -235.41955 -235.41955 -49.694714 -31.363716 33.62721 -151.34763 -235.41955 0 1198500 -235.42095 -235.42095 -16.012439 -11.200334 -7.6625789 -29.174405 -235.42095 0 1198600 -235.421 -235.421 1.0714404 -0.61909027 -0.57103709 4.4044485 -235.421 0 1198700 -235.42101 -235.42101 -0.095869633 -0.032910538 -0.14207853 -0.11261983 -235.42101 0 1198800 -235.42101 -235.42101 0.0014571195 -0.035900582 -0.0410914 0.08136334 -235.42101 0 1198900 -235.42101 -235.42101 -0.0039345969 -0.0045900862 -0.0040007025 -0.0032130019 -235.42101 0 1199000 -235.42101 -235.42101 -0.0052897751 -0.0050377649 -0.0032229878 -0.0076085727 -235.42101 0 1199100 -235.42101 -235.42101 -0.0048934155 -0.0034273445 0.0080227122 -0.019275614 -235.42101 0 1199200 -235.42101 -235.42101 -0.0045630262 -0.0042520057 -0.0044551113 -0.0049819617 -235.42101 0 1199254 -235.42101 -235.42101 2.1026641e-05 -5.9128303e-05 0.00011250873 9.6995007e-06 -235.42101 0 Loop time of 0.283509 on 1 procs for 796 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.419549345 -235.421005249 -235.421005249 Force two-norm initial, final = 0.349194 6.23802e-07 Force max component initial, final = 0.324188 2.4089e-07 Final line search alpha, max atom move = 0.5 1.20445e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20238 | 0.20238 | 0.20238 | 0.0 | 71.39 Neigh | 0.02644 | 0.02644 | 0.02644 | 0.0 | 9.33 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 5.38 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.06 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.23 Other | | 0.03863 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 130 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 : 1199254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199254 -235.43635 -235.43635 37.394834 10.451708 85.542543 16.19025 -235.43635 0 1199300 -235.4364 -235.4364 0.35310916 0.72474339 0.41377744 -0.079193357 -235.4364 0 1199400 -235.4364 -235.4364 0.00029500613 0.0027306428 0.00069618382 -0.0025418082 -235.4364 0 1199500 -235.4364 -235.4364 1.613508e-05 0.00022376108 -5.5129962e-05 -0.00012022587 -235.4364 0 1199600 -235.4364 -235.4364 9.7640145e-07 -1.8540165e-06 3.6566818e-06 1.126539e-06 -235.4364 0 1199691 -235.4364 -235.4364 -1.2427991e-08 -1.1828044e-08 -1.3483074e-08 -1.1972855e-08 -235.4364 0 Loop time of 0.139952 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 = -235.436346801 -235.436399188 -235.436399188 Force two-norm initial, final = 0.188072 5.10378e-11 Force max component initial, final = 0.183223 2.88706e-11 Final line search alpha, max atom move = 1 2.88706e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10922 | 0.10922 | 0.10922 | 0.0 | 78.04 Neigh | 0.0041597 | 0.0041597 | 0.0041597 | 0.0 | 2.97 Comm | 0.0061295 | 0.0061295 | 0.0061295 | 0.0 | 4.38 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.04 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.27 Other | | 0.02 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1199691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199691 -235.43605 -235.43605 101.78934 39.867013 108.16173 157.33928 -235.43605 0 1199700 -235.43679 -235.43679 4.2548866 13.292332 -13.301138 12.773466 -235.43679 0 1199800 -235.43696 -235.43696 -3.4913617 -4.039154 -3.8457596 -2.5891715 -235.43696 0 1199900 -235.43697 -235.43697 0.099418382 0.071706588 0.012641952 0.21390661 -235.43697 0 1200000 -235.43697 -235.43697 0.04474861 0.055526798 0.0016003833 0.077118648 -235.43697 0 1200100 -235.43697 -235.43697 -0.16270722 -0.14076171 -0.19127062 -0.15608933 -235.43697 0 1200200 -235.43697 -235.43697 0.0052990666 0.045221382 -0.044985698 0.015661516 -235.43697 0 1200300 -235.43697 -235.43697 0.017802374 0.043387995 -0.00076229389 0.01078142 -235.43697 0 1200400 -235.43697 -235.43697 0.00013518451 0.0026428317 -0.0022261703 -1.1107792e-05 -235.43697 0 1200467 -235.43697 -235.43697 0.00089843051 0.0014300015 -0.0033724492 0.0046377392 -235.43697 0 Loop time of 0.272602 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 = -235.436047271 -235.436965846 -235.436965846 Force two-norm initial, final = 0.422337 1.28041e-05 Force max component initial, final = 0.337034 9.93386e-06 Final line search alpha, max atom move = 1 9.93386e-06 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20309 | 0.20309 | 0.20309 | 0.0 | 74.50 Neigh | 0.018587 | 0.018587 | 0.018587 | 0.0 | 6.82 Comm | 0.012501 | 0.012501 | 0.012501 | 0.0 | 4.59 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.05 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.25 Other | | 0.03761 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 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 : 1200467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200467 -235.42873 -235.42873 144.5647 66.841152 113.27065 253.5823 -235.42873 0 1200500 -235.43105 -235.43105 12.814328 5.3162965 5.6138924 27.512796 -235.43105 0 1200600 -235.43116 -235.43116 -7.1305242 -9.570144 -9.4236716 -2.397757 -235.43116 0 1200700 -235.43121 -235.43121 -2.9303792 0.54526077 0.35096575 -9.687364 -235.43121 0 1200800 -235.43125 -235.43125 6.2998796 5.4890608 5.5285505 7.8820276 -235.43125 0 1200900 -235.4314 -235.4314 -1.8884862 -1.6553314 -2.7639377 -1.2461896 -235.4314 0 1201000 -235.43142 -235.43142 -0.065259451 0.2203416 -0.11072733 -0.30539263 -235.43142 0 1201100 -235.43142 -235.43142 -0.00060442835 0.072770267 -0.049489705 -0.025093847 -235.43142 0 1201200 -235.43142 -235.43142 -0.01452281 -0.014427208 -0.01323135 -0.015909873 -235.43142 0 1201300 -235.43142 -235.43142 -4.7642597e-05 -0.00051503371 0.0016939821 -0.0013218762 -235.43142 0 1201317 -235.43142 -235.43142 0.00049011641 1.3282368e-05 0.00066988162 0.00078718524 -235.43142 0 Loop time of 0.488876 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.428733111 -235.431418086 -235.431418086 Force two-norm initial, final = 0.621819 2.35396e-06 Force max component initial, final = 0.543299 1.68618e-06 Final line search alpha, max atom move = 1 1.68618e-06 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23782 | 0.23782 | 0.23782 | 0.0 | 48.65 Neigh | 0.17487 | 0.17487 | 0.17487 | 0.0 | 35.77 Comm | 0.028746 | 0.028746 | 0.028746 | 0.0 | 5.88 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.15 Other | | 0.04657 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 764 Dangerous builds = 729 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201317 -235.42115 -235.42115 127.45248 50.591571 105.41142 226.35446 -235.42115 0 1201400 -235.42297 -235.42297 -0.69322962 -2.7209096 -1.039383 1.6806038 -235.42297 0 1201500 -235.42302 -235.42302 0.0076911814 -0.1326456 -0.015414402 0.17113355 -235.42302 0 1201600 -235.42302 -235.42302 0.00021629665 0.31636104 -0.23697268 -0.078739465 -235.42302 0 1201700 -235.42302 -235.42302 0.0020054847 0.011577821 -0.0028742463 -0.0026871202 -235.42302 0 1201800 -235.42302 -235.42302 0.0033880456 0.0030669228 0.0029959187 0.0041012952 -235.42302 0 1201854 -235.42302 -235.42302 0.01022425 0.0090860895 0.015100886 0.0064857738 -235.42302 0 Loop time of 0.205489 on 1 procs for 537 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.42115052 -235.423015703 -235.423015703 Force two-norm initial, final = 0.5543 4.0427e-05 Force max component initial, final = 0.485088 3.23654e-05 Final line search alpha, max atom move = 1 3.23654e-05 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14676 | 0.14676 | 0.14676 | 0.0 | 71.42 Neigh | 0.020494 | 0.020494 | 0.020494 | 0.0 | 9.97 Comm | 0.0097871 | 0.0097871 | 0.0097871 | 0.0 | 4.76 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.04 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.24 Other | | 0.02787 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1201854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201854 -235.40715 -235.40715 76.911688 -2.1682741 83.817403 149.08593 -235.40715 0 1201900 -235.40776 -235.40776 -8.4545948 -7.0623324 -7.3583605 -10.943092 -235.40776 0 1202000 -235.40782 -235.40782 -2.3174123 -5.9720289 -4.9801726 3.9999645 -235.40782 0 1202100 -235.40789 -235.40789 9.3446183 12.344619 9.4281061 6.26113 -235.40789 0 1202200 -235.4079 -235.4079 -0.0037686632 0.07910469 0.0033405755 -0.093751255 -235.4079 0 1202300 -235.4079 -235.4079 -0.034011662 -0.037753257 -0.051074854 -0.013206874 -235.4079 0 1202400 -235.4079 -235.4079 -0.031203141 -0.10924077 -0.022524758 0.038156111 -235.4079 0 1202500 -235.4079 -235.4079 -0.02679536 -0.018619457 -0.047323914 -0.014442708 -235.4079 0 1202581 -235.4079 -235.4079 0.01260974 0.012775806 0.014568992 0.010484422 -235.4079 0 Loop time of 0.334662 on 1 procs for 727 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 = -235.407146825 -235.407901051 -235.407901051 Force two-norm initial, final = 0.371793 4.77323e-05 Force max component initial, final = 0.319567 3.12245e-05 Final line search alpha, max atom move = 1 3.12245e-05 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19249 | 0.19249 | 0.19249 | 0.0 | 57.52 Neigh | 0.08611 | 0.08611 | 0.08611 | 0.0 | 25.73 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 5.45 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.18 Other | | 0.03711 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 374 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202581 -235.38338 -235.38338 36.743281 -47.960937 59.879433 98.311348 -235.38338 0 1202600 -235.38375 -235.38375 -22.099399 -35.913367 -4.2118852 -26.172944 -235.38375 0 1202700 -235.38378 -235.38378 1.5129452 1.2954025 1.6083905 1.6350428 -235.38378 0 1202800 -235.38378 -235.38378 -0.051159135 -0.055159627 -0.033705857 -0.064611922 -235.38378 0 1202900 -235.38378 -235.38378 -0.0070605386 -0.022468946 0.003790899 -0.0025035688 -235.38378 0 1203000 -235.38378 -235.38378 -0.0014946266 -0.0011158662 -0.0013294589 -0.0020385547 -235.38378 0 1203100 -235.38378 -235.38378 -0.00016262383 -0.00016208011 -0.00017448216 -0.00015130924 -235.38378 0 1203130 -235.38378 -235.38378 -4.4072768e-07 -2.5447745e-05 -3.9815341e-06 2.8107096e-05 -235.38378 0 Loop time of 0.207062 on 1 procs for 549 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.383382913 -235.38378223 -235.38378223 Force two-norm initial, final = 0.270907 1.06575e-07 Force max component initial, final = 0.210759 6.02458e-08 Final line search alpha, max atom move = 1 6.02458e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15632 | 0.15632 | 0.15632 | 0.0 | 75.50 Neigh | 0.010274 | 0.010274 | 0.010274 | 0.0 | 4.96 Comm | 0.0094063 | 0.0094063 | 0.0094063 | 0.0 | 4.54 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.04 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.24 Other | | 0.03046 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1203130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203130 -235.35193 -235.35193 21.827069 -59.052549 31.253463 93.280294 -235.35193 0 1203200 -235.35237 -235.35237 -0.9842826 -1.2024569 -0.46552834 -1.2848625 -235.35237 0 1203300 -235.35237 -235.35237 0.18067377 -0.23819092 0.64808593 0.13212629 -235.35237 0 1203400 -235.35237 -235.35237 0.00075323229 -0.0027224254 0.0021790788 0.0028030435 -235.35237 0 1203500 -235.35237 -235.35237 -0.00023093461 0.0026920593 0.0023160116 -0.0057008747 -235.35237 0 1203539 -235.35237 -235.35237 -1.5937829e-05 0.0001616537 0.00082329321 -0.0010327604 -235.35237 0 Loop time of 0.155481 on 1 procs for 409 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.351929383 -235.352373848 -235.352373848 Force two-norm initial, final = 0.250635 3.1676e-06 Force max component initial, final = 0.199985 2.21363e-06 Final line search alpha, max atom move = 1 2.21363e-06 Iterations, force evaluations = 409 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10663 | 0.10663 | 0.10663 | 0.0 | 68.58 Neigh | 0.020591 | 0.020591 | 0.020591 | 0.0 | 13.24 Comm | 0.0075121 | 0.0075121 | 0.0075121 | 0.0 | 4.83 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.04 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.22 Other | | 0.02034 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 90 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 : 1203539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203539 -235.31959 -235.31959 46.44364 -14.254644 13.633415 139.95215 -235.31959 0 1203600 -235.32062 -235.32062 -20.930852 -25.282479 -16.180479 -21.329599 -235.32062 0 1203700 -235.32064 -235.32064 1.1944772 1.0673243 1.0161525 1.4999547 -235.32064 0 1203800 -235.32064 -235.32064 0.022846511 -0.11548188 0.045366837 0.13865458 -235.32064 0 1203900 -235.32064 -235.32064 0.0022943604 0.00050053331 -0.057830953 0.0642135 -235.32064 0 1204000 -235.32064 -235.32064 0.00046576529 0.010760067 -0.010895429 0.0015326585 -235.32064 0 1204100 -235.32064 -235.32064 0.00021218108 0.00017693917 0.00027461847 0.00018498561 -235.32064 0 1204200 -235.32064 -235.32064 2.5706844e-08 1.7769626e-07 -3.4478102e-07 2.4420529e-07 -235.32064 0 1204300 -235.32064 -235.32064 3.7972655e-09 -2.09603e-09 4.4376186e-09 9.0502077e-09 -235.32064 0 1204322 -235.32064 -235.32064 -2.5218237e-09 -4.4546919e-09 5.3139674e-10 -3.6421759e-09 -235.32064 0 Loop time of 0.291353 on 1 procs for 783 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31958926 -235.320643079 -235.320643079 Force two-norm initial, final = 0.311813 1.45266e-11 Force max component initial, final = 0.300056 9.5524e-12 Final line search alpha, max atom move = 1 9.5524e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2285 | 0.2285 | 0.2285 | 0.0 | 78.43 Neigh | 0.014458 | 0.014458 | 0.014458 | 0.0 | 4.96 Comm | 0.011766 | 0.011766 | 0.011766 | 0.0 | 4.04 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.21 Other | | 0.03588 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204322 -235.29734 -235.29734 97.236066 76.349052 10.453498 204.90565 -235.29734 0 1204400 -235.29975 -235.29975 -2.2721487 -3.9131697 -3.1778146 0.27453827 -235.29975 0 1204500 -235.29983 -235.29983 0.66202802 2.0592531 0.70770218 -0.78087117 -235.29983 0 1204600 -235.29983 -235.29983 0.041266395 0.0077843384 0.060971014 0.055043831 -235.29983 0 1204700 -235.29983 -235.29983 -0.043579434 0.041533561 -0.10825967 -0.06401219 -235.29983 0 1204800 -235.29983 -235.29983 -0.002379377 0.016269761 0.0036256912 -0.027033583 -235.29983 0 1204884 -235.29983 -235.29983 -0.013699559 -0.0046164793 -0.03847463 0.0019924309 -235.29983 0 Loop time of 0.398432 on 1 procs for 562 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.29734118 -235.299833638 -235.299833638 Force two-norm initial, final = 0.48105 8.38808e-05 Force max component initial, final = 0.439354 8.25721e-05 Final line search alpha, max atom move = 1 8.25721e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29403 | 0.29403 | 0.29403 | 0.0 | 73.80 Neigh | 0.052255 | 0.052255 | 0.052255 | 0.0 | 13.12 Comm | 0.023776 | 0.023776 | 0.023776 | 0.0 | 5.97 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.12 Other | | 0.02783 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 193 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204884 -235.29368 -235.29368 78.70424 82.873091 3.3055713 149.93406 -235.29368 0 1204900 -235.29442 -235.29442 -1.8481284 19.663886 7.2237479 -32.432019 -235.29442 0 1205000 -235.29475 -235.29475 -2.6010488 -6.041222 -5.1523481 3.3904236 -235.29475 0 1205100 -235.29482 -235.29482 2.2309135 3.2496028 3.0091921 0.43394561 -235.29482 0 1205200 -235.29484 -235.29484 -0.50609617 -0.86892644 0.3548488 -1.0042109 -235.29484 0 1205300 -235.29484 -235.29484 -0.016720817 -0.043336103 -0.065818134 0.058991786 -235.29484 0 1205400 -235.29484 -235.29484 0.23633152 0.26181646 0.23641392 0.21076419 -235.29484 0 1205500 -235.29484 -235.29484 0.0021976642 -0.005010174 -0.008895411 0.020498578 -235.29484 0 1205510 -235.29484 -235.29484 -0.0052177883 0.0053542341 -0.0098602925 -0.011147307 -235.29484 0 Loop time of 0.297857 on 1 procs for 626 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.293679949 -235.294842253 -235.294842253 Force two-norm initial, final = 0.375385 3.48162e-05 Force max component initial, final = 0.321558 2.39049e-05 Final line search alpha, max atom move = 1 2.39049e-05 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1697 | 0.1697 | 0.1697 | 0.0 | 56.97 Neigh | 0.078641 | 0.078641 | 0.078641 | 0.0 | 26.40 Comm | 0.015994 | 0.015994 | 0.015994 | 0.0 | 5.37 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.04 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.20 Other | | 0.03281 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 375 Dangerous builds = 338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205510 -235.29433 -235.29433 1.8413235 -3.6993613 -0.4630198 9.6863515 -235.29433 0 1205600 -235.29434 -235.29434 0.071690771 0.095996399 0.059875232 0.059200681 -235.29434 0 1205700 -235.29434 -235.29434 0.012599225 -0.0045070179 0.028528944 0.013775749 -235.29434 0 1205800 -235.29434 -235.29434 0.0082553874 -0.0041988147 -0.012465385 0.041430362 -235.29434 0 1205900 -235.29434 -235.29434 -7.5622498e-06 0.00043973607 -0.00028849971 -0.00017392311 -235.29434 0 1205958 -235.29434 -235.29434 -4.2785172e-05 -1.1854992e-05 7.3707425e-06 -0.00012387127 -235.29434 0 Loop time of 0.136138 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 = -235.294332108 -235.294337848 -235.294337848 Force two-norm initial, final = 0.0229381 3.45339e-07 Force max component initial, final = 0.020777 2.65692e-07 Final line search alpha, max atom move = 1 2.65692e-07 Iterations, force evaluations = 448 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10756 | 0.10756 | 0.10756 | 0.0 | 79.01 Neigh | 0.0023735 | 0.0023735 | 0.0023735 | 0.0 | 1.74 Comm | 0.006022 | 0.006022 | 0.006022 | 0.0 | 4.42 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.04 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.24 Other | | 0.01979 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205958 -235.295 -235.295 -3.1705495 3.7865575 0.66192186 -13.960128 -235.295 0 1206000 -235.29501 -235.29501 0.09064525 0.081886968 0.055632344 0.13441644 -235.29501 0 1206100 -235.29501 -235.29501 0.0095129297 0.00042713527 0.0023197319 0.025791922 -235.29501 0 1206200 -235.29501 -235.29501 -0.011913806 -0.0084090809 -0.017193148 -0.01013919 -235.29501 0 1206300 -235.29501 -235.29501 -7.6395317e-06 3.5634068e-06 2.7411056e-05 -5.3893058e-05 -235.29501 0 1206324 -235.29501 -235.29501 -2.3121752e-08 -1.9988555e-06 -7.6044121e-07 2.6899315e-06 -235.29501 0 Loop time of 0.134366 on 1 procs for 366 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.294999839 -235.295011997 -235.295011997 Force two-norm initial, final = 0.0320469 1.24711e-08 Force max component initial, final = 0.0299441 5.77008e-09 Final line search alpha, max atom move = 0.5 2.88504e-09 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10288 | 0.10288 | 0.10288 | 0.0 | 76.57 Neigh | 0.0054967 | 0.0054967 | 0.0054967 | 0.0 | 4.09 Comm | 0.0059114 | 0.0059114 | 0.0059114 | 0.0 | 4.40 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.05 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.24 Other | | 0.01969 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 22 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 : 1206324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206324 -235.30032 -235.30032 -71.597649 -73.123879 0.12685246 -141.79592 -235.30032 0 1206400 -235.30127 -235.30127 13.835993 3.2474543 8.0921941 30.168329 -235.30127 0 1206500 -235.30151 -235.30151 -7.9621931 -11.762067 -9.9568421 -2.1676701 -235.30151 0 1206600 -235.30157 -235.30157 -1.7609039 3.5720023 1.0733809 -9.9280948 -235.30157 0 1206700 -235.30165 -235.30165 -0.80998524 -1.2358621 -1.0330238 -0.16106979 -235.30165 0 1206800 -235.30167 -235.30167 0.036934554 -0.28024968 0.070051283 0.32100206 -235.30167 0 1206900 -235.30167 -235.30167 -0.099030605 0.016928617 -0.23754504 -0.076475392 -235.30167 0 1207000 -235.30167 -235.30167 -0.0080290463 -0.050103965 0.01036244 0.015654387 -235.30167 0 1207100 -235.30167 -235.30167 2.2999689e-05 0.00033866014 -0.000176116 -9.3545074e-05 -235.30167 0 1207200 -235.30167 -235.30167 2.2721678e-06 7.3777179e-06 -9.8672572e-06 9.3060427e-06 -235.30167 0 1207234 -235.30167 -235.30167 -5.9033823e-07 -1.9872323e-05 -1.2811418e-05 3.0912727e-05 -235.30167 0 Loop time of 0.508795 on 1 procs for 910 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300324216 -235.301669475 -235.301669475 Force two-norm initial, final = 0.349952 8.36558e-08 Force max component initial, final = 0.304147 6.63138e-08 Final line search alpha, max atom move = 1 6.63138e-08 Iterations, force evaluations = 910 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30201 | 0.30201 | 0.30201 | 0.0 | 59.36 Neigh | 0.12396 | 0.12396 | 0.12396 | 0.0 | 24.36 Comm | 0.023727 | 0.023727 | 0.023727 | 0.0 | 4.66 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.13 Other | | 0.05826 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 568 Dangerous builds = 497 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207234 -235.32216 -235.32216 -94.785766 -76.311908 -3.9523591 -204.09303 -235.32216 0 1207300 -235.32395 -235.32395 -15.214581 14.340346 -0.59291586 -59.391173 -235.32395 0 1207400 -235.32441 -235.32441 9.4849791 6.2705579 7.9127739 14.271606 -235.32441 0 1207500 -235.3245 -235.3245 -6.6261589 -9.0896736 -7.7392545 -3.0495487 -235.3245 0 1207600 -235.32462 -235.32462 1.1347329 -0.14723636 2.3118875 1.2395477 -235.32462 0 1207700 -235.32464 -235.32464 0.0057552529 0.17138969 0.040218813 -0.19434274 -235.32464 0 1207800 -235.32464 -235.32464 0.095399898 0.22529846 0.12430502 -0.063403786 -235.32464 0 1207900 -235.32464 -235.32464 0.018191118 -0.020466895 -0.0090344166 0.084074666 -235.32464 0 1208000 -235.32464 -235.32464 0.006939975 0.0062615983 0.0077166011 0.0068417257 -235.32464 0 1208100 -235.32464 -235.32464 0.0016931301 0.0020590267 0.0011417777 0.001878586 -235.32464 0 1208200 -235.32464 -235.32464 2.9343314e-05 2.7904375e-05 2.8906554e-05 3.1219013e-05 -235.32464 0 1208300 -235.32464 -235.32464 -1.6924247e-07 -1.6803609e-07 -1.725393e-07 -1.6715203e-07 -235.32464 0 Loop time of 0.918461 on 1 procs for 1066 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.322156472 -235.324642591 -235.324642591 Force two-norm initial, final = 0.479203 8.18036e-10 Force max component initial, final = 0.437695 3.69712e-10 Final line search alpha, max atom move = 0.5 1.84856e-10 Iterations, force evaluations = 1066 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48361 | 0.48361 | 0.48361 | 0.0 | 52.65 Neigh | 0.29537 | 0.29537 | 0.29537 | 0.0 | 32.16 Comm | 0.058729 | 0.058729 | 0.058729 | 0.0 | 6.39 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.11 Other | | 0.07954 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 578 Dangerous builds = 500 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208300 -235.35599 -235.35599 -43.226828 15.640587 -9.6411215 -135.67995 -235.35599 0 1208400 -235.35695 -235.35695 0.14799894 0.16981662 -0.48761367 0.76179387 -235.35695 0 1208500 -235.35696 -235.35696 0.13643798 0.31026065 0.035155844 0.063897447 -235.35696 0 1208600 -235.35696 -235.35696 -0.026627647 0.064296575 -0.13714335 -0.0070361702 -235.35696 0 1208700 -235.35696 -235.35696 9.8939797e-05 0.022172967 -0.021300326 -0.0005758219 -235.35696 0 1208800 -235.35696 -235.35696 -0.0026129283 0.007768411 -0.0020382555 -0.01356894 -235.35696 0 1208900 -235.35696 -235.35696 -0.00033552943 -0.00011328466 -0.00016121887 -0.00073208475 -235.35696 0 1209000 -235.35696 -235.35696 -2.7917261e-05 -0.00010922668 -0.00029984943 0.00032532432 -235.35696 0 1209022 -235.35696 -235.35696 -4.8929625e-07 -6.0519391e-06 -3.5830939e-06 8.1671442e-06 -235.35696 0 Loop time of 0.274459 on 1 procs for 722 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.355987417 -235.35695803 -235.35695803 Force two-norm initial, final = 0.3024 8.33977e-08 Force max component initial, final = 0.290916 1.84333e-08 Final line search alpha, max atom move = 0.5 9.21667e-09 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20153 | 0.20153 | 0.20153 | 0.0 | 73.43 Neigh | 0.019592 | 0.019592 | 0.019592 | 0.0 | 7.14 Comm | 0.012918 | 0.012918 | 0.012918 | 0.0 | 4.71 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.04 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.24 Other | | 0.03965 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 1209022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209022 -235.38722 -235.38722 -25.30832 52.951625 -35.602676 -93.273909 -235.38722 0 1209100 -235.38764 -235.38764 -0.40065454 -1.2614953 -0.6023086 0.66184032 -235.38764 0 1209200 -235.38764 -235.38764 -0.33330163 -0.21382426 -0.27045997 -0.51562067 -235.38764 0 1209300 -235.38764 -235.38764 -0.082951366 -0.029326881 -0.15850881 -0.061018413 -235.38764 0 1209400 -235.38764 -235.38764 0.11865857 0.1320059 0.087189974 0.13677985 -235.38764 0 1209500 -235.38764 -235.38764 6.1461109e-05 0.00015018223 4.082197e-05 -6.6208769e-06 -235.38764 0 1209582 -235.38764 -235.38764 0.00028140628 0.00053979296 -0.00014446689 0.00044889278 -235.38764 0 Loop time of 0.194631 on 1 procs for 560 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.38721655 -235.387642874 -235.387642874 Force two-norm initial, final = 0.246776 1.53977e-06 Force max component initial, final = 0.199977 1.15675e-06 Final line search alpha, max atom move = 1 1.15675e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14437 | 0.14437 | 0.14437 | 0.0 | 74.18 Neigh | 0.012817 | 0.012817 | 0.012817 | 0.0 | 6.59 Comm | 0.0090919 | 0.0090919 | 0.0090919 | 0.0 | 4.67 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.04 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.24 Other | | 0.0278 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209582 -235.41013 -235.41013 -40.480526 40.480183 -63.464256 -98.457504 -235.41013 0 1209600 -235.41045 -235.41045 13.114543 3.6925616 6.5764937 29.074575 -235.41045 0 1209700 -235.41053 -235.41053 1.5184231 2.0821672 1.8786435 0.59445855 -235.41053 0 1209800 -235.41053 -235.41053 0.018927884 0.011857415 0.025954093 0.018972145 -235.41053 0 1209900 -235.41053 -235.41053 0.025682384 0.029623489 0.01910453 0.028319135 -235.41053 0 1210000 -235.41053 -235.41053 -0.01975676 -0.022749069 -0.019120998 -0.017400214 -235.41053 0 1210100 -235.41053 -235.41053 -0.0038485366 -0.0029746251 -0.0035625151 -0.0050084697 -235.41053 0 1210200 -235.41053 -235.41053 -0.0024333873 -0.0034941919 -0.00078471904 -0.0030212509 -235.41053 0 1210300 -235.41053 -235.41053 0.00020999358 8.6221991e-05 5.476345e-05 0.00048899531 -235.41053 0 1210363 -235.41053 -235.41053 -2.2951612e-06 -1.9974495e-06 -2.6970316e-06 -2.1910024e-06 -235.41053 0 Loop time of 0.325568 on 1 procs for 781 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 = -235.410130085 -235.41052915 -235.41052915 Force two-norm initial, final = 0.269039 9.40659e-09 Force max component initial, final = 0.211084 5.78371e-09 Final line search alpha, max atom move = 1 5.78371e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24187 | 0.24187 | 0.24187 | 0.0 | 74.29 Neigh | 0.01929 | 0.01929 | 0.01929 | 0.0 | 5.93 Comm | 0.015199 | 0.015199 | 0.015199 | 0.0 | 4.67 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.04 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.26 Other | | 0.04822 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 82 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210363 -235.42373 -235.42373 -77.071261 -4.1436552 -84.465142 -142.60499 -235.42373 0 1210400 -235.4241 -235.4241 19.18904 25.708146 24.964618 6.8943547 -235.4241 0 1210500 -235.42436 -235.42436 -8.2943482 -7.8445062 -7.853008 -9.1855304 -235.42436 0 1210600 -235.42441 -235.42441 -1.400917 -4.3155039 -3.9854441 4.0981968 -235.42441 0 1210700 -235.42449 -235.42449 2.2325518 0.86042372 1.7601717 4.07706 -235.42449 0 1210800 -235.42449 -235.42449 -0.029037654 -0.038630597 0.056001544 -0.10448391 -235.42449 0 1210900 -235.42449 -235.42449 0.0073146028 0.02889476 -0.027039242 0.02008829 -235.42449 0 1211000 -235.42449 -235.42449 0.035246912 0.034185969 0.033033142 0.038521626 -235.42449 0 1211100 -235.42449 -235.42449 0.003989212 0.0046555068 0.0031835848 0.0041285444 -235.42449 0 1211200 -235.42449 -235.42449 0.0011013495 0.0013925727 0.002403758 -0.00049228232 -235.42449 0 1211300 -235.42449 -235.42449 6.5679304e-05 -0.00013881118 0.00050835333 -0.00017250424 -235.42449 0 1211363 -235.42449 -235.42449 -3.4107809e-06 -3.2866387e-05 -9.6408077e-06 3.2274852e-05 -235.42449 0 Loop time of 0.656028 on 1 procs for 1000 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.423726655 -235.424494391 -235.424494391 Force two-norm initial, final = 0.360041 1.64732e-07 Force max component initial, final = 0.305711 7.04214e-08 Final line search alpha, max atom move = 1 7.04214e-08 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37536 | 0.37536 | 0.37536 | 0.0 | 57.22 Neigh | 0.12674 | 0.12674 | 0.12674 | 0.0 | 19.32 Comm | 0.051517 | 0.051517 | 0.051517 | 0.0 | 7.85 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.15 Other | | 0.1013 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 548 Dangerous builds = 522 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211363 -235.43055 -235.43055 -119.06203 -50.536016 -102.95976 -203.6903 -235.43055 0 1211400 -235.4322 -235.4322 -0.43874539 -2.4660458 0.97145131 0.17835836 -235.4322 0 1211500 -235.43231 -235.43231 -0.24806317 -0.21789059 0.038915215 -0.56521412 -235.43231 0 1211600 -235.43232 -235.43232 -0.17873759 -0.023805129 -0.27084867 -0.24155897 -235.43232 0 1211673 -235.43232 -235.43232 -0.0025938755 0.0026917831 0.0024970532 -0.012970463 -235.43232 0 Loop time of 0.166043 on 1 procs for 310 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.430546083 -235.432316515 -235.432316515 Force two-norm initial, final = 0.507897 3.35854e-05 Force max component initial, final = 0.436602 2.78064e-05 Final line search alpha, max atom move = 1 2.78064e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12648 | 0.12648 | 0.12648 | 0.0 | 76.17 Neigh | 0.016397 | 0.016397 | 0.016397 | 0.0 | 9.87 Comm | 0.0061259 | 0.0061259 | 0.0061259 | 0.0 | 3.69 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.04 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.17 Other | | 0.01668 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211673 -235.43502 -235.43502 -139.02117 -72.016462 -111.05703 -233.99002 -235.43502 0 1211700 -235.4371 -235.4371 -5.3554844 -13.14707 -13.728812 10.809428 -235.4371 0 1211800 -235.43721 -235.43721 6.3349413 7.8933885 8.0717593 3.039676 -235.43721 0 1211900 -235.43727 -235.43727 -6.1262353 -5.1437863 -5.044201 -8.1907185 -235.43727 0 1212000 -235.43731 -235.43731 2.467706 -6.0393403 -6.9833136 20.425772 -235.43731 0 1212100 -235.43747 -235.43747 -0.062124353 -0.063663333 -0.079036242 -0.043673483 -235.43747 0 1212200 -235.43747 -235.43747 -0.031073667 -0.080164908 -0.14703801 0.13398192 -235.43747 0 1212300 -235.43747 -235.43747 -0.00042856213 -0.00032849996 -0.012261914 0.011304728 -235.43747 0 1212400 -235.43747 -235.43747 0.030652899 0.033696744 0.029236481 0.029025472 -235.43747 0 1212500 -235.43747 -235.43747 -0.00036608736 -0.00017838868 -0.00052402554 -0.00039584786 -235.43747 0 1212600 -235.43747 -235.43747 -1.0826948e-05 -1.7474758e-05 -8.3915124e-06 -6.6145747e-06 -235.43747 0 1212700 -235.43747 -235.43747 1.8150822e-06 9.6636643e-07 1.1021106e-06 3.3767695e-06 -235.43747 0 1212731 -235.43747 -235.43747 6.4635512e-09 6.2913175e-09 4.5268835e-09 8.5724525e-09 -235.43747 0 Loop time of 0.769063 on 1 procs for 1058 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.435023403 -235.437473125 -235.437473125 Force two-norm initial, final = 0.584295 2.16229e-10 Force max component initial, final = 0.501434 7.61873e-11 Final line search alpha, max atom move = 0.5 3.80937e-11 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44559 | 0.44559 | 0.44559 | 0.0 | 57.94 Neigh | 0.17584 | 0.17584 | 0.17584 | 0.0 | 22.86 Comm | 0.044062 | 0.044062 | 0.044062 | 0.0 | 5.73 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.13 Other | | 0.1023 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 720 Dangerous builds = 694 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212731 -235.43456 -235.43456 -97.430652 -42.571474 -105.4245 -144.29598 -235.43456 0 1212800 -235.43525 -235.43525 -2.8916358 0.58643533 -5.575343 -3.6859998 -235.43525 0 1212900 -235.43527 -235.43527 -0.57509666 -0.89961359 -0.35187147 -0.47380491 -235.43527 0 1213000 -235.43527 -235.43527 0.0095793262 -0.0012117471 -0.0073570713 0.037306797 -235.43527 0 1213100 -235.43527 -235.43527 -0.017525603 -0.041057252 -0.013786751 0.0022671949 -235.43527 0 1213200 -235.43527 -235.43527 -0.00017577927 0.0021386347 -0.00076374597 -0.0019022265 -235.43527 0 1213300 -235.43527 -235.43527 -0.00018786608 -0.0002167789 -0.00014916147 -0.00019765787 -235.43527 0 1213400 -235.43527 -235.43527 -7.8349302e-07 4.7997455e-06 -8.3136398e-06 1.1634152e-06 -235.43527 0 1213437 -235.43527 -235.43527 1.8395555e-09 -1.1437703e-08 4.0469813e-09 1.2909389e-08 -235.43527 0 Loop time of 0.314616 on 1 procs for 706 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.434562586 -235.435273866 -235.435273866 Force two-norm initial, final = 0.397276 6.27414e-10 Force max component initial, final = 0.309143 1.72298e-10 Final line search alpha, max atom move = 0.5 8.61491e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22947 | 0.22947 | 0.22947 | 0.0 | 72.94 Neigh | 0.029768 | 0.029768 | 0.029768 | 0.0 | 9.46 Comm | 0.013983 | 0.013983 | 0.013983 | 0.0 | 4.44 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.22 Other | | 0.04058 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 118 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 : 1213437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213437 -235.41735 -235.41735 -27.491651 -5.8942621 -82.184037 5.6033454 -235.41735 0 1213500 -235.41744 -235.41744 0.099884766 0.11914221 0.088374513 0.092137579 -235.41744 0 1213600 -235.41744 -235.41744 0.024650073 0.026681348 0.035270496 0.011998374 -235.41744 0 1213700 -235.41744 -235.41744 0.017223488 0.019614405 0.016008607 0.016047451 -235.41744 0 1213800 -235.41744 -235.41744 0.018727346 0.020457244 0.016273091 0.019451702 -235.41744 0 1213900 -235.41744 -235.41744 -0.0016147211 -0.0018670268 0.00071546444 -0.0036926009 -235.41744 0 1213975 -235.41744 -235.41744 8.6141089e-05 -0.00056259614 -0.00017898467 0.0010000041 -235.41744 0 Loop time of 0.430879 on 1 procs for 538 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.417348901 -235.417442204 -235.417442204 Force two-norm initial, final = 0.177971 2.59296e-06 Force max component initial, final = 0.176042 2.14157e-06 Final line search alpha, max atom move = 1 2.14157e-06 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32548 | 0.32548 | 0.32548 | 0.0 | 75.54 Neigh | 0.014716 | 0.014716 | 0.014716 | 0.0 | 3.42 Comm | 0.024892 | 0.024892 | 0.024892 | 0.0 | 5.78 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.12 Other | | 0.06517 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1213975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213975 -235.38195 -235.38195 56.134163 31.477177 -35.608877 172.53419 -235.38195 0 1214000 -235.3837 -235.3837 4.118784 1.6658133 5.6025982 5.0879406 -235.3837 0 1214100 -235.38377 -235.38377 -0.56995214 -2.6376032 1.3797573 -0.45201046 -235.38377 0 1214200 -235.38378 -235.38378 0.62912033 0.042737209 0.9551815 0.88944228 -235.38378 0 1214300 -235.38378 -235.38378 0.14267787 -0.068282738 0.22965925 0.26665708 -235.38378 0 1214400 -235.38378 -235.38378 -0.00050149795 -0.0019232727 -0.0047787863 0.0051975652 -235.38378 0 1214467 -235.38378 -235.38378 -1.1404644e-05 0.00012937236 -0.00080965309 0.00064606681 -235.38378 0 Loop time of 0.387647 on 1 procs for 492 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381947174 -235.383775375 -235.383775375 Force two-norm initial, final = 0.395011 2.96324e-06 Force max component initial, final = 0.369548 1.73498e-06 Final line search alpha, max atom move = 1 1.73498e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2727 | 0.2727 | 0.2727 | 0.0 | 70.35 Neigh | 0.050405 | 0.050405 | 0.050405 | 0.0 | 13.00 Comm | 0.0095294 | 0.0095294 | 0.0095294 | 0.0 | 2.46 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.12 Other | | 0.05447 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1214467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214467 -235.33877 -235.33877 163.08394 83.587103 53.108225 352.5565 -235.33877 0 1214500 -235.34444 -235.34444 -11.06611 -7.8183533 -8.4433265 -16.936651 -235.34444 0 1214600 -235.34513 -235.34513 -1.8482691 -4.5103128 -5.8799598 4.8454653 -235.34513 0 1214700 -235.34517 -235.34517 -0.23267312 -0.13051384 -0.21842227 -0.34908324 -235.34517 0 1214800 -235.34517 -235.34517 -0.013936211 -0.56531446 -0.4757795 0.99928533 -235.34517 0 1214900 -235.34518 -235.34518 -0.10708425 -0.091102506 -0.15824365 -0.071906581 -235.34518 0 1215000 -235.34518 -235.34518 0.00060860021 0.0086570681 0.0027754164 -0.0096066839 -235.34518 0 1215100 -235.34518 -235.34518 0.015160598 0.030257928 0.010369827 0.0048540372 -235.34518 0 1215200 -235.34518 -235.34518 0.044429279 0.043511239 0.043938562 0.045838036 -235.34518 0 1215300 -235.34518 -235.34518 -8.1052502e-05 -7.7514392e-05 -8.1439154e-05 -8.4203959e-05 -235.34518 0 1215400 -235.34518 -235.34518 5.3965992e-08 1.2186869e-06 -1.167025e-06 1.1023608e-07 -235.34518 0 1215500 -235.34518 -235.34518 7.0806381e-10 -2.267269e-10 -3.9583068e-09 6.3092252e-09 -235.34518 0 1215543 -235.34518 -235.34518 3.3635297e-10 2.6903459e-09 -8.4892643e-10 -8.3236058e-10 -235.34518 0 Loop time of 0.595479 on 1 procs for 1076 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.338765279 -235.345175767 -235.345175767 Force two-norm initial, final = 0.801485 1.01066e-11 Force max component initial, final = 0.755204 5.76664e-12 Final line search alpha, max atom move = 1 5.76664e-12 Iterations, force evaluations = 1076 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42024 | 0.42024 | 0.42024 | 0.0 | 70.57 Neigh | 0.079202 | 0.079202 | 0.079202 | 0.0 | 13.30 Comm | 0.021929 | 0.021929 | 0.021929 | 0.0 | 3.68 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.16 Other | | 0.07296 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 240 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215543 -235.30521 -235.30521 233.38192 112.57757 147.62328 439.94491 -235.30521 0 1215600 -235.31205 -235.31205 -4.8864706 -15.616465 -24.86674 25.823793 -235.31205 0 1215700 -235.31285 -235.31285 -8.6002444 -10.41131 -11.987316 -3.4021074 -235.31285 0 1215800 -235.31293 -235.31293 -3.3423531 0.5356097 3.5532954 -14.115964 -235.31293 0 1215900 -235.31298 -235.31298 15.494143 14.972283 14.790352 16.719795 -235.31298 0 1216000 -235.31335 -235.31335 3.1020616 3.5687092 1.4263105 4.311165 -235.31335 0 1216100 -235.31337 -235.31337 -0.26164237 -0.28448658 -0.34927164 -0.15116888 -235.31337 0 1216200 -235.31337 -235.31337 0.26396021 0.18608873 0.18614815 0.41964374 -235.31337 0 1216300 -235.31337 -235.31337 0.0010155393 -0.018544658 0.0080860457 0.01350523 -235.31337 0 1216400 -235.31337 -235.31337 0.0023221911 -0.0017395831 0.0072026528 0.0015035035 -235.31337 0 1216500 -235.31337 -235.31337 0.0002182306 0.00028306107 6.5264406e-05 0.00030636631 -235.31337 0 1216600 -235.31337 -235.31337 -2.1966053e-05 -2.3706483e-05 -2.7178078e-05 -1.5013596e-05 -235.31337 0 1216601 -235.31337 -235.31337 -2.1966053e-05 -2.3706483e-05 -2.7178078e-05 -1.5013596e-05 -235.31337 0 Loop time of 0.890136 on 1 procs for 1058 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.305213795 -235.313371472 -235.313371472 Force two-norm initial, final = 1.03895 1.62607e-07 Force max component initial, final = 0.942785 5.8263e-08 Final line search alpha, max atom move = 0.5 2.91315e-08 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46474 | 0.46474 | 0.46474 | 0.0 | 52.21 Neigh | 0.27752 | 0.27752 | 0.27752 | 0.0 | 31.18 Comm | 0.042952 | 0.042952 | 0.042952 | 0.0 | 4.83 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.11 Other | | 0.1037 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 732 Dangerous builds = 659 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216601 -235.28179 -235.28179 238.96635 120.09158 176.67229 420.13519 -235.28179 0 1216700 -235.28743 -235.28743 7.2200986 8.1628546 8.8133431 4.6840981 -235.28743 0 1216800 -235.2875 -235.2875 0.25120974 -0.17974017 0.83490906 0.098460334 -235.2875 0 1216900 -235.28752 -235.28752 -0.0052106618 -0.020066397 -0.0032535851 0.0076879973 -235.28752 0 1217000 -235.28752 -235.28752 -0.00038114345 -0.054128532 0.015210482 0.037774619 -235.28752 0 1217100 -235.28752 -235.28752 -2.5496e-05 0.00031976856 0.0017231814 -0.002119438 -235.28752 0 1217200 -235.28752 -235.28752 0.00016457011 6.7471193e-06 -7.4352748e-05 0.00056131595 -235.28752 0 1217300 -235.28752 -235.28752 -2.0941586e-05 0.00014399234 0.00039961046 -0.00060642756 -235.28752 0 1217312 -235.28752 -235.28752 2.4996663e-07 1.2651292e-06 -1.560991e-06 1.0457616e-06 -235.28752 0 Loop time of 0.390801 on 1 procs for 711 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.281790544 -235.287517866 -235.287517866 Force two-norm initial, final = 1.02269 2.44598e-07 Force max component initial, final = 0.900834 4.66984e-08 Final line search alpha, max atom move = 0.5 2.33492e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25801 | 0.25801 | 0.25801 | 0.0 | 66.02 Neigh | 0.051571 | 0.051571 | 0.051571 | 0.0 | 13.20 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 3.89 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.16 Other | | 0.06527 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 223 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217312 -235.25733 -235.25733 193.66218 97.924372 147.77079 335.29138 -235.25733 0 1217400 -235.25985 -235.25985 13.372543 13.210281 16.639985 10.267361 -235.25985 0 1217500 -235.25991 -235.25991 -0.034100408 -0.067573984 -0.079299363 0.044572123 -235.25991 0 1217600 -235.25991 -235.25991 0.0041931556 0.02781851 0.0095334464 -0.024772489 -235.25991 0 1217700 -235.25991 -235.25991 0.04913939 0.048653557 0.060038793 0.03872582 -235.25991 0 1217800 -235.25991 -235.25991 0.0011877197 -0.0089632465 -0.0026711975 0.015197603 -235.25991 0 1217900 -235.25991 -235.25991 2.4257297e-05 -0.00013248391 0.00082087678 -0.00061562097 -235.25991 0 1218000 -235.25991 -235.25991 6.442002e-06 2.4328343e-05 -1.5570143e-05 1.0567806e-05 -235.25991 0 1218021 -235.25991 -235.25991 -2.8541633e-05 -2.5824352e-05 -2.8223816e-05 -3.157673e-05 -235.25991 0 Loop time of 0.568291 on 1 procs for 709 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.257332392 -235.259909197 -235.259909197 Force two-norm initial, final = 0.820655 1.08788e-07 Force max component initial, final = 0.719253 6.77271e-08 Final line search alpha, max atom move = 1 6.77271e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44613 | 0.44613 | 0.44613 | 0.0 | 78.50 Neigh | 0.039415 | 0.039415 | 0.039415 | 0.0 | 6.94 Comm | 0.013659 | 0.013659 | 0.013659 | 0.0 | 2.40 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.12 Other | | 0.06826 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 118 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218021 -235.22546 -235.22546 207.54848 102.08698 154.16391 366.39455 -235.22546 0 1218100 -235.22851 -235.22851 -5.4512365 2.1501204 -5.0022098 -13.50162 -235.22851 0 1218200 -235.22859 -235.22859 -0.76037669 3.8984529 2.8361861 -9.0157691 -235.22859 0 1218300 -235.22859 -235.22859 0.13658052 0.045428111 0.14408129 0.22023217 -235.22859 0 1218400 -235.22859 -235.22859 -0.0027253606 0.0016453059 -0.0017666379 -0.0080547497 -235.22859 0 1218500 -235.22859 -235.22859 -0.0046157906 -0.0050977361 -0.0034447793 -0.0053048564 -235.22859 0 1218526 -235.22859 -235.22859 -0.0058534736 -0.0046881415 -0.0071937974 -0.0056784818 -235.22859 0 Loop time of 0.412924 on 1 procs for 505 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.225457379 -235.228594849 -235.228594849 Force two-norm initial, final = 0.888498 2.29376e-05 Force max component initial, final = 0.786224 1.54403e-05 Final line search alpha, max atom move = 1 1.54403e-05 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30857 | 0.30857 | 0.30857 | 0.0 | 74.73 Neigh | 0.066153 | 0.066153 | 0.066153 | 0.0 | 16.02 Comm | 0.010608 | 0.010608 | 0.010608 | 0.0 | 2.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.11 Other | | 0.02704 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 158 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 : 1218526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218526 -235.19722 -235.19722 270.46342 163.02868 189.56025 458.80133 -235.19722 0 1218600 -235.20256 -235.20256 1.1705745 -0.0099809716 -1.6374999 5.1592043 -235.20256 0 1218700 -235.20267 -235.20267 -3.9015324 -5.7891812 1.3295595 -7.2449754 -235.20267 0 1218800 -235.20268 -235.20268 -0.062764025 -0.30360399 0.13260467 -0.017292751 -235.20268 0 1218900 -235.20268 -235.20268 -0.45918203 -0.15237128 -0.40270167 -0.82247313 -235.20268 0 1219000 -235.20268 -235.20268 -0.18438415 -0.015825912 -0.26901737 -0.26830916 -235.20268 0 1219100 -235.20268 -235.20268 -0.0061200731 -0.013650517 -0.017390815 0.012681113 -235.20268 0 1219200 -235.20268 -235.20268 -0.0029906763 0.006407362 -0.015961229 0.00058183775 -235.20268 0 1219300 -235.20268 -235.20268 -0.00037246918 -0.001001052 -0.0012429188 0.0011265633 -235.20268 0 1219400 -235.20268 -235.20268 -7.5905172e-05 0.00065370381 -0.0014662647 0.00058484536 -235.20268 0 1219500 -235.20268 -235.20268 9.6987072e-06 0.00012211256 -0.00017556115 8.2544705e-05 -235.20268 0 1219600 -235.20268 -235.20268 -2.1343337e-05 -1.8025414e-05 -2.2867894e-05 -2.3136703e-05 -235.20268 0 1219603 -235.20268 -235.20268 9.5408878e-05 8.1563873e-05 5.7570874e-05 0.00014709189 -235.20268 0 Loop time of 0.699609 on 1 procs for 1077 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.1972236 -235.202678175 -235.202678175 Force two-norm initial, final = 1.13197 3.82305e-07 Force max component initial, final = 0.984847 3.15688e-07 Final line search alpha, max atom move = 1 3.15688e-07 Iterations, force evaluations = 1077 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53576 | 0.53576 | 0.53576 | 0.0 | 76.58 Neigh | 0.082926 | 0.082926 | 0.082926 | 0.0 | 11.85 Comm | 0.017791 | 0.017791 | 0.017791 | 0.0 | 2.54 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.13 Other | | 0.06205 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 152 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 : 1219603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219603 -235.20931 -235.20931 -101.34938 -82.866461 -55.831673 -165.35002 -235.20931 0 1219700 -235.20983 -235.20983 -5.6857501 0.39859938 -0.53796047 -16.917889 -235.20983 0 1219800 -235.20994 -235.20994 6.5796026 4.0462544 4.4352995 11.257254 -235.20994 0 1219900 -235.20999 -235.20999 -4.720793 -6.0021804 -5.8160654 -2.3441334 -235.20999 0 1220000 -235.21007 -235.21007 0.13939461 0.1125982 0.11010972 0.19547592 -235.21007 0 1220100 -235.21008 -235.21008 0.083761806 0.086195536 0.10078239 0.064307496 -235.21008 0 1220200 -235.21008 -235.21008 -0.065791845 -0.091680181 -0.050274158 -0.055421195 -235.21008 0 1220300 -235.21008 -235.21008 1.7222986e-05 0.00039285327 -9.5718637e-05 -0.00024546567 -235.21008 0 1220310 -235.21008 -235.21008 -2.4228801e-07 7.3009891e-07 4.7833453e-07 -1.9352975e-06 -235.21008 0 Loop time of 0.439993 on 1 procs for 707 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.209310565 -235.210075433 -235.210075433 Force two-norm initial, final = 0.418324 7.43803e-08 Force max component initial, final = 0.355094 1.74377e-08 Final line search alpha, max atom move = 0.5 8.71883e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24033 | 0.24033 | 0.24033 | 0.0 | 54.62 Neigh | 0.12572 | 0.12572 | 0.12572 | 0.0 | 28.57 Comm | 0.037149 | 0.037149 | 0.037149 | 0.0 | 8.44 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.13 Other | | 0.03607 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 623 Dangerous builds = 584 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220310 -235.18742 -235.18742 300.6307 211.84434 198.01324 492.03453 -235.18742 0 1220400 -235.194 -235.194 -0.21571639 -4.1960333 14.896272 -11.347388 -235.194 0 1220500 -235.19412 -235.19412 3.5766796 -1.185705 -2.2918795 14.207623 -235.19412 0 1220600 -235.19413 -235.19413 0.893587 0.49169265 1.0152849 1.1737835 -235.19413 0 1220700 -235.19413 -235.19413 -0.07434504 -0.28477152 0.26124529 -0.19950889 -235.19413 0 1220800 -235.19413 -235.19413 -0.0042963882 0.01359848 0.012104095 -0.03859174 -235.19413 0 1220900 -235.19413 -235.19413 0.002304831 -0.021677109 -0.027092328 0.05568393 -235.19413 0 1221000 -235.19413 -235.19413 -0.013443649 -0.0022303877 3.224251e-06 -0.038103783 -235.19413 0 1221070 -235.19413 -235.19413 0.0014995722 -0.0010803858 -0.00052025768 0.0060993601 -235.19413 0 Loop time of 0.408939 on 1 procs for 760 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.187424968 -235.19412842 -235.19412842 Force two-norm initial, final = 1.23763 1.44404e-05 Force max component initial, final = 1.05648 1.30943e-05 Final line search alpha, max atom move = 1 1.30943e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2977 | 0.2977 | 0.2977 | 0.0 | 72.80 Neigh | 0.054693 | 0.054693 | 0.054693 | 0.0 | 13.37 Comm | 0.015069 | 0.015069 | 0.015069 | 0.0 | 3.68 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.17 Other | | 0.04068 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 154 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221070 -235.18967 -235.18967 282.05911 221.74163 195.09778 429.33792 -235.18967 0 1221100 -235.19292 -235.19292 19.06441 13.05802 12.969985 31.165225 -235.19292 0 1221200 -235.1931 -235.1931 -9.2436923 -12.267912 -12.301708 -3.1614568 -235.1931 0 1221300 -235.19319 -235.19319 -2.6591836 0.20907278 0.25638617 -8.4430096 -235.19319 0 1221400 -235.19324 -235.19324 5.1322038 3.2863346 3.2527418 8.8575348 -235.19324 0 1221500 -235.1934 -235.1934 -3.5119819 -3.3280859 -2.7058419 -4.5020178 -235.1934 0 1221600 -235.19348 -235.19348 -0.015081491 0.0018184402 0.26631916 -0.31338208 -235.19348 0 1221700 -235.19348 -235.19348 -0.11053054 -0.14284122 -0.19009989 0.0013494966 -235.19348 0 1221800 -235.19348 -235.19348 0.14850937 0.080610233 0.033970508 0.33094737 -235.19348 0 1221900 -235.19348 -235.19348 0.040575759 0.014906089 0.039458843 0.067362345 -235.19348 0 1222000 -235.19348 -235.19348 0.035949765 0.020265725 0.0090756502 0.078507921 -235.19348 0 1222100 -235.19348 -235.19348 0.022072695 0.034822144 0.030759446 0.000636496 -235.19348 0 1222200 -235.19348 -235.19348 0.015471462 0.016101059 0.017811815 0.012501512 -235.19348 0 1222300 -235.19348 -235.19348 0.00016641159 0.00027563887 0.0005757205 -0.00035212461 -235.19348 0 1222369 -235.19348 -235.19348 -1.6993895e-05 -2.6712172e-05 -1.175568e-05 -1.2513833e-05 -235.19348 0 Loop time of 0.649768 on 1 procs for 1299 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189671742 -235.193484685 -235.193484685 Force two-norm initial, final = 1.12752 6.95814e-08 Force max component initial, final = 0.922315 5.7401e-08 Final line search alpha, max atom move = 1 5.7401e-08 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34228 | 0.34228 | 0.34228 | 0.0 | 52.68 Neigh | 0.20155 | 0.20155 | 0.20155 | 0.0 | 31.02 Comm | 0.037066 | 0.037066 | 0.037066 | 0.0 | 5.70 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.17 Other | | 0.06753 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 920 Dangerous builds = 879 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222369 -235.19435 -235.19435 205.78227 163.41632 166.66145 287.26903 -235.19435 0 1222400 -235.19502 -235.19502 37.528704 22.257846 22.400224 67.928043 -235.19502 0 1222500 -235.19558 -235.19558 2.779569 0.42925263 1.0360173 6.8734369 -235.19558 0 1222600 -235.19564 -235.19564 0.049264195 -1.6888542 0.489431 1.3472158 -235.19564 0 1222700 -235.19564 -235.19564 -0.11689713 0.085116409 -0.33179553 -0.10401227 -235.19564 0 1222800 -235.19564 -235.19564 0.19304108 0.07334559 0.18880833 0.31696933 -235.19564 0 1222900 -235.19564 -235.19564 0.0629662 0.26884335 -0.070712775 -0.0092319787 -235.19564 0 1223000 -235.19564 -235.19564 0.024098967 -0.010858986 0.0096306191 0.073525268 -235.19564 0 1223100 -235.19564 -235.19564 -0.0047007219 0.0275391 -0.042878079 0.0012368138 -235.19564 0 1223166 -235.19564 -235.19564 0.00049155753 0.00088012631 -0.0002467934 0.00084133968 -235.19564 0 Loop time of 0.308677 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 = -235.19435221 -235.195642915 -235.195642915 Force two-norm initial, final = 0.798864 3.44869e-06 Force max component initial, final = 0.617354 1.89193e-06 Final line search alpha, max atom move = 1 1.89193e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1957 | 0.1957 | 0.1957 | 0.0 | 63.40 Neigh | 0.058306 | 0.058306 | 0.058306 | 0.0 | 18.89 Comm | 0.016264 | 0.016264 | 0.016264 | 0.0 | 5.27 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.21 Other | | 0.03763 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 279 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223166 -235.19659 -235.19659 161.63757 130.32043 130.17403 224.41826 -235.19659 0 1223200 -235.197 -235.197 9.3749621 14.027096 13.888896 0.20889334 -235.197 0 1223300 -235.19721 -235.19721 -7.2410543 -6.3002911 -6.3151037 -9.1077681 -235.19721 0 1223400 -235.19726 -235.19726 -1.5928188 -3.390783 -3.3194774 1.9318041 -235.19726 0 1223500 -235.19734 -235.19734 1.0121585 1.0055601 0.71120911 1.3197062 -235.19734 0 1223600 -235.19735 -235.19735 0.0046404697 0.018420736 -0.033352733 0.028853406 -235.19735 0 1223700 -235.19735 -235.19735 0.024926922 0.04469011 -0.0024243628 0.032515018 -235.19735 0 1223800 -235.19735 -235.19735 0.013634748 0.0051511296 0.015316284 0.02043683 -235.19735 0 1223900 -235.19735 -235.19735 -0.093605627 -0.067737018 -0.029085368 -0.18399449 -235.19735 0 1224000 -235.19735 -235.19735 0.0052545965 -0.019875309 0.015043043 0.020596056 -235.19735 0 1224100 -235.19735 -235.19735 0.0046917169 0.015744958 0.00091492037 -0.0025847276 -235.19735 0 1224200 -235.19735 -235.19735 -0.018980019 -0.020536878 -0.015759423 -0.020643757 -235.19735 0 1224300 -235.19735 -235.19735 -0.00052972835 -0.00056990642 -0.0004055577 -0.00061372094 -235.19735 0 1224400 -235.19735 -235.19735 2.1336361e-05 1.6127022e-05 2.5086797e-05 2.2795263e-05 -235.19735 0 1224441 -235.19735 -235.19735 -7.9742285e-06 -8.6378088e-06 -6.9352968e-06 -8.34958e-06 -235.19735 0 Loop time of 0.771163 on 1 procs for 1275 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196587351 -235.197350816 -235.197350816 Force two-norm initial, final = 0.626762 2.9839e-08 Force max component initial, final = 0.482419 1.85717e-08 Final line search alpha, max atom move = 1 1.85717e-08 Iterations, force evaluations = 1275 2547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46107 | 0.46107 | 0.46107 | 0.0 | 59.79 Neigh | 0.18569 | 0.18569 | 0.18569 | 0.0 | 24.08 Comm | 0.042254 | 0.042254 | 0.042254 | 0.0 | 5.48 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.14 Other | | 0.08083 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 538 Dangerous builds = 518 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224441 -235.19805 -235.19805 104.00903 83.002559 84.189822 144.8347 -235.19805 0 1224500 -235.19825 -235.19825 -10.217849 -13.016924 -12.859974 -4.7766492 -235.19825 0 1224600 -235.1983 -235.1983 -1.6086379 0.99286941 0.88106895 -6.6998521 -235.1983 0 1224700 -235.19835 -235.19835 -0.62756217 -1.3666247 -0.56620544 0.050143658 -235.19835 0 1224800 -235.19835 -235.19835 -0.14296944 -0.55661575 0.060264616 0.067442802 -235.19835 0 1224900 -235.19835 -235.19835 0.027018163 0.036202265 0.030442075 0.014410149 -235.19835 0 1225000 -235.19835 -235.19835 0.006745955 0.011530899 0.017039595 -0.0083326286 -235.19835 0 1225100 -235.19835 -235.19835 0.0069087665 -0.0049304811 0.0063926243 0.019264156 -235.19835 0 1225200 -235.19835 -235.19835 -0.013166444 -0.011346715 -0.015277063 -0.012875552 -235.19835 0 1225235 -235.19835 -235.19835 0.0046542367 0.0027452147 0.0080193374 0.0031981581 -235.19835 0 Loop time of 0.688769 on 1 procs for 794 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198048663 -235.198352208 -235.198352208 Force two-norm initial, final = 0.403653 2.04684e-05 Force max component initial, final = 0.311409 1.72442e-05 Final line search alpha, max atom move = 1 1.72442e-05 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43443 | 0.43443 | 0.43443 | 0.0 | 63.07 Neigh | 0.16821 | 0.16821 | 0.16821 | 0.0 | 24.42 Comm | 0.033042 | 0.033042 | 0.033042 | 0.0 | 4.80 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.10 Other | | 0.05228 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 390 Dangerous builds = 372 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225235 -235.19861 -235.19861 46.45397 36.452076 37.241984 65.667851 -235.19861 0 1225300 -235.19865 -235.19865 -3.8203663 -5.3000822 -5.2136964 -0.94732024 -235.19865 0 1225400 -235.19867 -235.19867 -0.78607382 -0.55549147 -0.94590234 -0.85682766 -235.19867 0 1225500 -235.19867 -235.19867 -0.15983114 -0.15402184 -0.22981323 -0.095658358 -235.19867 0 1225600 -235.19867 -235.19867 0.000196202 0.00052982645 0.00041040171 -0.00035162217 -235.19867 0 1225650 -235.19867 -235.19867 7.9045046e-05 4.7716916e-05 0.00013557205 5.3846176e-05 -235.19867 0 Loop time of 0.356362 on 1 procs for 415 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198607447 -235.198670129 -235.198670129 Force two-norm initial, final = 0.181065 2.35805e-06 Force max component initial, final = 0.141211 6.323e-07 Final line search alpha, max atom move = 1 6.323e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19251 | 0.19251 | 0.19251 | 0.0 | 54.02 Neigh | 0.089715 | 0.089715 | 0.089715 | 0.0 | 25.18 Comm | 0.025335 | 0.025335 | 0.025335 | 0.0 | 7.11 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.10 Other | | 0.04839 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 172 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225650 -235.19864 -235.19864 -5.1813047 -4.1097968 -4.1309029 -7.3032144 -235.19864 0 1225700 -235.19864 -235.19864 -0.030035275 -0.087091748 0.1179593 -0.12097337 -235.19864 0 1225800 -235.19864 -235.19864 3.9892242e-05 0.0011163428 0.00034034871 -0.0013370148 -235.19864 0 1225900 -235.19864 -235.19864 4.1829909e-06 7.0271486e-06 8.9919921e-06 -3.4701679e-06 -235.19864 0 1226000 -235.19864 -235.19864 2.1047548e-07 2.4278303e-07 1.8476144e-07 2.0388196e-07 -235.19864 0 1226100 -235.19864 -235.19864 7.2476292e-09 -2.5485877e-10 -6.688809e-09 2.8686556e-08 -235.19864 0 1226116 -235.19864 -235.19864 4.0728727e-09 2.7380795e-08 -7.7517772e-09 -7.4103997e-09 -235.19864 0 Loop time of 0.288716 on 1 procs for 466 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198636964 -235.198637752 -235.198637752 Force two-norm initial, final = 0.020183 6.35601e-11 Force max component initial, final = 0.0157056 5.88823e-11 Final line search alpha, max atom move = 1 5.88823e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19414 | 0.19414 | 0.19414 | 0.0 | 67.24 Neigh | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.39 Comm | 0.045285 | 0.045285 | 0.045285 | 0.0 | 15.69 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.15 Other | | 0.04763 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226116 -235.19813 -235.19813 -57.004301 -45.192743 -46.066863 -79.753298 -235.19813 0 1226200 -235.19819 -235.19819 -4.3580463 -4.1224188 -4.1232073 -4.8285128 -235.19819 0 1226300 -235.19822 -235.19822 0.0989962 0.13260689 -0.02735642 0.19173813 -235.19822 0 1226400 -235.19822 -235.19822 0.0054255967 -0.0049452404 -0.022552036 0.043774067 -235.19822 0 1226500 -235.19822 -235.19822 -0.0023522311 -0.002990308 -0.0035726771 -0.00049370826 -235.19822 0 1226600 -235.19822 -235.19822 -8.7056181e-05 -0.00017801277 -0.0001074116 2.4255827e-05 -235.19822 0 1226700 -235.19822 -235.19822 0.00049907399 0.00048759901 0.00058929741 0.00042032554 -235.19822 0 1226800 -235.19822 -235.19822 -6.3637549e-06 -3.3596737e-06 -7.6853638e-06 -8.0462273e-06 -235.19822 0 1226900 -235.19822 -235.19822 4.7476834e-06 4.8600117e-06 4.0752614e-06 5.3077771e-06 -235.19822 0 1227000 -235.19822 -235.19822 -5.5794722e-09 -9.6335972e-08 -5.5712326e-08 1.3530988e-07 -235.19822 0 1227100 -235.19822 -235.19822 9.2915628e-07 1.2014289e-06 -1.3565514e-07 1.721695e-06 -235.19822 0 1227200 -235.19822 -235.19822 9.4693468e-08 3.9148273e-08 1.729826e-07 7.1949527e-08 -235.19822 0 1227300 -235.19822 -235.19822 -2.2177658e-10 -3.7309914e-10 2.9245148e-09 -3.2167454e-09 -235.19822 0 1227308 -235.19822 -235.19822 4.5667373e-10 1.5369239e-09 6.3940375e-10 -8.0630644e-10 -235.19822 0 Loop time of 0.877839 on 1 procs for 1192 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198128131 -235.198219136 -235.198219136 Force two-norm initial, final = 0.221534 4.25384e-12 Force max component initial, final = 0.171509 3.30492e-12 Final line search alpha, max atom move = 1 3.30492e-12 Iterations, force evaluations = 1192 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59117 | 0.59117 | 0.59117 | 0.0 | 67.34 Neigh | 0.092012 | 0.092012 | 0.092012 | 0.0 | 10.48 Comm | 0.084446 | 0.084446 | 0.084446 | 0.0 | 9.62 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.11 Other | | 0.109 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 214 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227308 -235.1967 -235.1967 -117.25476 -95.570034 -95.771162 -160.42309 -235.1967 0 1227400 -235.19696 -235.19696 8.2305917 10.61831 10.51111 3.5623561 -235.19696 0 1227500 -235.19701 -235.19701 -4.633557 -4.3072232 -4.307738 -5.2857097 -235.19701 0 1227600 -235.19706 -235.19706 1.3560144 4.0632401 -0.31362256 0.31842566 -235.19706 0 1227700 -235.19707 -235.19707 -0.028723261 -0.028550817 0.0054448831 -0.063063849 -235.19707 0 1227800 -235.19707 -235.19707 -0.045515427 0.015698101 0.02578759 -0.17803197 -235.19707 0 1227900 -235.19707 -235.19707 -0.02640955 -0.0021181642 -0.014774024 -0.062336461 -235.19707 0 1228000 -235.19707 -235.19707 -0.028676741 -0.020876854 -0.018137586 -0.047015784 -235.19707 0 1228100 -235.19707 -235.19707 -0.006492736 0.0055282015 -0.01960913 -0.0053972801 -235.19707 0 1228200 -235.19707 -235.19707 -0.0073046018 -0.0072090002 -0.014197081 -0.00050772382 -235.19707 0 1228300 -235.19707 -235.19707 -0.0075541733 -0.015121218 -0.0066262676 -0.00091503412 -235.19707 0 1228400 -235.19707 -235.19707 -4.2406975e-06 8.7908739e-05 4.6633433e-06 -0.00010529417 -235.19707 0 1228449 -235.19707 -235.19707 3.5779067e-07 -6.1449207e-06 -4.5312823e-06 1.1749575e-05 -235.19707 0 Loop time of 1.08364 on 1 procs for 1141 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196696916 -235.197067504 -235.197067504 Force two-norm initial, final = 0.452993 7.0075e-08 Force max component initial, final = 0.344965 2.52646e-08 Final line search alpha, max atom move = 1 2.52646e-08 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65061 | 0.65061 | 0.65061 | 0.0 | 60.04 Neigh | 0.23073 | 0.23073 | 0.23073 | 0.0 | 21.29 Comm | 0.044438 | 0.044438 | 0.044438 | 0.0 | 4.10 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.10 Other | | 0.1566 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 456 Dangerous builds = 435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228449 -235.19439 -235.19439 -176.58026 -146.46654 -144.12487 -239.14936 -235.19439 0 1228500 -235.1951 -235.1951 5.021603 2.6500753 2.6838569 9.7308768 -235.1951 0 1228600 -235.19514 -235.19514 -5.0629885 -6.5895218 -6.5411446 -2.0582991 -235.19514 0 1228700 -235.19523 -235.19523 0.42637063 0.43142975 0.36784407 0.47983806 -235.19523 0 1228800 -235.19524 -235.19524 0.020643685 0.046307792 0.056081987 -0.040458724 -235.19524 0 1228900 -235.19524 -235.19524 -0.014179364 -0.024947275 0.0028578022 -0.02044862 -235.19524 0 1229000 -235.19524 -235.19524 -0.0048546625 -0.0056862408 -0.001085833 -0.0077919137 -235.19524 0 1229100 -235.19524 -235.19524 -0.046769962 -0.077312435 -0.040852071 -0.02214538 -235.19524 0 1229200 -235.19524 -235.19524 -0.025729494 -0.035991471 -0.0017496307 -0.039447379 -235.19524 0 1229259 -235.19524 -235.19524 -7.266608e-06 6.1063936e-05 -0.0004473301 0.00036446634 -235.19524 0 Loop time of 0.913633 on 1 procs for 810 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19438926 -235.1952397 -235.1952397 Force two-norm initial, final = 0.680453 3.04416e-06 Force max component initial, final = 0.514177 9.61588e-07 Final line search alpha, max atom move = 1 9.61588e-07 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5035 | 0.5035 | 0.5035 | 0.0 | 55.11 Neigh | 0.22252 | 0.22252 | 0.22252 | 0.0 | 24.36 Comm | 0.057111 | 0.057111 | 0.057111 | 0.0 | 6.25 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.09 Other | | 0.1295 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 400 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229259 -235.1918 -235.1918 -209.5409 -168.26483 -174.87944 -285.47843 -235.1918 0 1229300 -235.19269 -235.19269 -4.0271475 -8.1659942 -8.1417793 4.226331 -235.19269 0 1229400 -235.19285 -235.19285 7.3137151 10.262755 10.223384 1.4550063 -235.19285 0 1229500 -235.19291 -235.19291 -6.2388581 -5.859474 -5.8569093 -7.000191 -235.19291 0 1229600 -235.19295 -235.19295 -1.6530043 -4.1847677 -4.156295 3.3820497 -235.19295 0 1229700 -235.19307 -235.19307 -2.6469068 -2.1031963 0.27332445 -6.1108484 -235.19307 0 1229800 -235.19309 -235.19309 -0.073634659 0.0031750701 -0.043477863 -0.18060119 -235.19309 0 1229900 -235.19309 -235.19309 -0.0074648787 -0.036692244 -0.10845352 0.12275113 -235.19309 0 1230000 -235.19309 -235.19309 -0.0022168501 -0.0051362188 -0.0012651703 -0.00024916121 -235.19309 0 1230100 -235.19309 -235.19309 -0.00051230721 -0.0049762159 0.0059902161 -0.0025509218 -235.19309 0 1230200 -235.19309 -235.19309 -0.00039139778 -0.00037724792 -0.00044926606 -0.00034767936 -235.19309 0 1230300 -235.19309 -235.19309 -8.6434963e-07 -1.1135618e-06 9.5857846e-06 -1.1065272e-05 -235.19309 0 1230304 -235.19309 -235.19309 -6.3279809e-06 -5.1030445e-06 -6.995103e-06 -6.8857951e-06 -235.19309 0 Loop time of 1.32707 on 1 procs for 1045 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191795208 -235.193085978 -235.193085978 Force two-norm initial, final = 0.808322 2.3928e-08 Force max component initial, final = 0.613645 1.50329e-08 Final line search alpha, max atom move = 1 1.50329e-08 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68553 | 0.68553 | 0.68553 | 0.0 | 51.66 Neigh | 0.45659 | 0.45659 | 0.45659 | 0.0 | 34.41 Comm | 0.073611 | 0.073611 | 0.073611 | 0.0 | 5.55 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.09 Other | | 0.1099 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 794 Dangerous builds = 755 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230304 -235.19195 -235.19195 -260.91599 -205.66779 -191.38905 -385.69115 -235.19195 0 1230400 -235.19427 -235.19427 -34.879167 -31.522601 -31.950722 -41.164177 -235.19427 0 1230500 -235.19497 -235.19497 -8.1518602 -19.821961 -18.179868 13.546249 -235.19497 0 1230600 -235.19524 -235.19524 10.252425 14.301172 13.756925 2.6991781 -235.19524 0 1230700 -235.1957 -235.1957 -1.2316822 0.50473575 -0.61926946 -3.580513 -235.1957 0 1230800 -235.19578 -235.19578 -1.8907778 12.205729 -12.724895 -5.1531676 -235.19578 0 1230900 -235.19579 -235.19579 0.29583478 -0.045467904 0.59761577 0.33535648 -235.19579 0 1231000 -235.19579 -235.19579 0.28679057 0.14107147 0.079972541 0.6393277 -235.19579 0 1231100 -235.19579 -235.19579 -0.011290496 -0.0087831665 -0.044616846 0.019528525 -235.19579 0 1231200 -235.19579 -235.19579 -0.00048778852 -0.00060537841 0.00014053404 -0.0009985212 -235.19579 0 1231241 -235.19579 -235.19579 0.00024733667 1.8893563e-05 0.00066144111 6.1675341e-05 -235.19579 0 Loop time of 1.03873 on 1 procs for 937 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191951889 -235.195793002 -235.195793002 Force two-norm initial, final = 1.03133 1.71348e-06 Force max component initial, final = 0.828819 1.42052e-06 Final line search alpha, max atom move = 1 1.42052e-06 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50235 | 0.50235 | 0.50235 | 0.0 | 48.36 Neigh | 0.32978 | 0.32978 | 0.32978 | 0.0 | 31.75 Comm | 0.060375 | 0.060375 | 0.060375 | 0.0 | 5.81 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.10 Other | | 0.145 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 695 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231241 -235.20888 -235.20888 -285.78606 -204.69563 -195.31439 -457.34815 -235.20888 0 1231300 -235.21191 -235.21191 42.267695 21.791396 24.750281 80.261408 -235.21191 0 1231400 -235.21361 -235.21361 -31.52239 -39.402939 -38.289162 -16.875068 -235.21361 0 1231500 -235.21416 -235.21416 -7.1056238 0.68234797 -0.40109461 -21.598125 -235.21416 0 1231600 -235.21465 -235.21465 12.028624 15.092952 14.717782 6.275139 -235.21465 0 1231700 -235.21497 -235.21497 -2.210909 -1.0690698 -1.2072052 -4.3564521 -235.21497 0 1231800 -235.21503 -235.21503 -8.5767741 -11.32766 -5.4753181 -8.9273446 -235.21503 0 1231900 -235.21505 -235.21505 -0.44388958 -0.54818527 -0.03868535 -0.74479813 -235.21505 0 1232000 -235.21505 -235.21505 -0.0060896572 -0.0047246028 4.9402197e-05 -0.013593771 -235.21505 0 1232100 -235.21505 -235.21505 -0.0033794235 -0.00214225 0.0042577136 -0.012253734 -235.21505 0 1232200 -235.21505 -235.21505 -0.058342601 -0.061213835 -0.060816377 -0.05299759 -235.21505 0 1232300 -235.21505 -235.21505 -0.05672873 -0.097422482 -0.1130857 0.040321994 -235.21505 0 1232400 -235.21505 -235.21505 -0.031728675 -0.035641371 -0.0077908472 -0.051753808 -235.21505 0 1232405 -235.21505 -235.21505 0.015779426 0.019244743 0.0099585574 0.018134979 -235.21505 0 Loop time of 0.647562 on 1 procs for 1164 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20888036 -235.215052919 -235.215052919 Force two-norm initial, final = 1.16436 6.44858e-05 Force max component initial, final = 0.982394 4.13201e-05 Final line search alpha, max atom move = 1 4.13201e-05 Iterations, force evaluations = 1164 2327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35278 | 0.35278 | 0.35278 | 0.0 | 54.48 Neigh | 0.16963 | 0.16963 | 0.16963 | 0.0 | 26.19 Comm | 0.03105 | 0.03105 | 0.03105 | 0.0 | 4.79 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.14 Other | | 0.093 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 792 Dangerous builds = 680 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232405 -235.24133 -235.24133 -229.96366 -134.70438 -169.67559 -385.511 -235.24133 0 1232500 -235.24382 -235.24382 27.248739 16.160716 16.424343 49.161158 -235.24382 0 1232600 -235.24437 -235.24437 -17.552086 -21.641786 -21.614651 -9.3998207 -235.24437 0 1232700 -235.24457 -235.24457 -4.5641768 0.59986966 0.53637183 -14.828772 -235.24457 0 1232800 -235.24485 -235.24485 -32.354888 -27.65858 -27.730599 -41.675485 -235.24485 0 1232900 -235.24503 -235.24503 0.93549965 -5.6946044 1.8287226 6.6723807 -235.24503 0 1233000 -235.24504 -235.24504 -0.085725719 -0.096005039 -0.09760357 -0.063568549 -235.24504 0 1233100 -235.24504 -235.24504 -0.15226288 -0.22020482 -0.0073283728 -0.22925544 -235.24504 0 1233200 -235.24504 -235.24504 -0.019748253 -0.018349261 -0.024356824 -0.016538674 -235.24504 0 1233300 -235.24504 -235.24504 -6.1636487e-05 0.0002985114 -6.6026739e-05 -0.00041739412 -235.24504 0 1233311 -235.24504 -235.24504 0.00035944584 0.00042871114 4.6555192e-05 0.00060307118 -235.24504 0 Loop time of 0.622955 on 1 procs for 906 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.241334243 -235.245039767 -235.245039767 Force two-norm initial, final = 0.95698 1.80409e-06 Force max component initial, final = 0.827685 1.29501e-06 Final line search alpha, max atom move = 1 1.29501e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28839 | 0.28839 | 0.28839 | 0.0 | 46.29 Neigh | 0.2585 | 0.2585 | 0.2585 | 0.0 | 41.50 Comm | 0.028903 | 0.028903 | 0.028903 | 0.0 | 4.64 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.12 Other | | 0.04628 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 872 Dangerous builds = 828 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233311 -235.27243 -235.27243 -193.5432 -107.54532 -154.54768 -318.5366 -235.27243 0 1233400 -235.27389 -235.27389 23.004131 15.235546 14.265991 39.510855 -235.27389 0 1233500 -235.27426 -235.27426 -15.479997 -19.330775 -19.96958 -7.1396365 -235.27426 0 1233600 -235.2744 -235.2744 -4.3397279 -0.50513664 0.058947465 -12.572995 -235.2744 0 1233700 -235.27466 -235.27466 1.5484973 1.7969961 1.2713583 1.5771375 -235.27466 0 1233800 -235.27471 -235.27471 0.29476736 0.52836592 -0.17605539 0.53199157 -235.27471 0 1233900 -235.27472 -235.27472 0.11147128 -1.3661294 1.6322043 0.068338941 -235.27472 0 1234000 -235.27472 -235.27472 -0.0010772974 -0.0014844777 -0.00070024618 -0.0010471683 -235.27472 0 1234032 -235.27472 -235.27472 5.8562348e-05 0.00025232796 -0.00041816459 0.00034152367 -235.27472 0 Loop time of 0.719168 on 1 procs for 721 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.272434839 -235.274721275 -235.274721275 Force two-norm initial, final = 0.799568 3.88995e-06 Force max component initial, final = 0.683637 1.36393e-06 Final line search alpha, max atom move = 1 1.36393e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36207 | 0.36207 | 0.36207 | 0.0 | 50.35 Neigh | 0.27868 | 0.27868 | 0.27868 | 0.0 | 38.75 Comm | 0.038693 | 0.038693 | 0.038693 | 0.0 | 5.38 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.03899 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 782 Dangerous builds = 713 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234032 -235.29618 -235.29618 -168.92319 -91.969771 -142.09963 -272.70016 -235.29618 0 1234100 -235.29707 -235.29707 19.978428 25.787744 27.73661 6.4109311 -235.29707 0 1234200 -235.29744 -235.29744 -12.837398 -11.703412 -11.472655 -15.336128 -235.29744 0 1234300 -235.29758 -235.29758 -4.0781968 -8.8032374 -10.395273 6.9639202 -235.29758 0 1234400 -235.29775 -235.29775 -5.0825461 -5.8809095 -6.2050627 -3.1616659 -235.29775 0 1234500 -235.29787 -235.29787 1.3685778 1.5768151 1.3377852 1.191133 -235.29787 0 1234600 -235.29788 -235.29788 0.10902398 0.11920187 0.1189273 0.088942767 -235.29788 0 1234700 -235.29788 -235.29788 -0.00096234944 -0.0034247712 0.0026670057 -0.0021292828 -235.29788 0 1234800 -235.29788 -235.29788 0.00032487543 0.00021604268 0.00043601315 0.00032257047 -235.29788 0 1234900 -235.29788 -235.29788 -9.2177868e-06 -8.793125e-06 -9.762356e-06 -9.0978796e-06 -235.29788 0 1234950 -235.29788 -235.29788 -8.1609259e-08 -1.5476747e-07 -7.9765971e-07 7.0759941e-07 -235.29788 0 Loop time of 0.474114 on 1 procs for 918 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.296178237 -235.297879 -235.297879 Force two-norm initial, final = 0.69261 2.40287e-09 Force max component initial, final = 0.58508 1.71115e-09 Final line search alpha, max atom move = 1 1.71115e-09 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24864 | 0.24864 | 0.24864 | 0.0 | 52.44 Neigh | 0.14965 | 0.14965 | 0.14965 | 0.0 | 31.56 Comm | 0.027012 | 0.027012 | 0.027012 | 0.0 | 5.70 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.16 Other | | 0.04792 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 713 Dangerous builds = 632 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234950 -235.31341 -235.31341 -182.03555 -94.940022 -151.93499 -299.23164 -235.31341 0 1235000 -235.31476 -235.31476 35.173909 45.21154 51.417517 8.8926687 -235.31476 0 1235100 -235.31582 -235.31582 -23.648671 -20.671805 -19.262508 -31.011699 -235.31582 0 1235200 -235.31625 -235.31625 -7.3488116 -13.060177 -16.793953 7.8076946 -235.31625 0 1235300 -235.31645 -235.31645 8.9017377 10.426578 11.545024 4.7336118 -235.31645 0 1235400 -235.31692 -235.31692 -3.0948644 -3.7351633 -4.2385383 -1.3108917 -235.31692 0 1235500 -235.31701 -235.31701 0.29389194 0.53858714 0.66778527 -0.32469659 -235.31701 0 1235600 -235.31702 -235.31702 -0.16689568 0.16043432 0.04025717 -0.70137854 -235.31702 0 1235700 -235.31702 -235.31702 -0.034467549 -0.13087395 0.00041675116 0.027054554 -235.31702 0 1235800 -235.31702 -235.31702 -0.023560405 -0.014506797 -0.066882431 0.010708013 -235.31702 0 1235900 -235.31702 -235.31702 -0.025318522 0.0044232002 -0.012511984 -0.067866783 -235.31702 0 1236000 -235.31702 -235.31702 -0.0076595458 -0.01362097 -0.0053476257 -0.0040100422 -235.31702 0 1236100 -235.31702 -235.31702 -0.0020898564 0.00051459607 -0.0064053222 -0.0003788429 -235.31702 0 1236200 -235.31702 -235.31702 -0.0010612167 -0.00079084571 -0.00148241 -0.00091039449 -235.31702 0 1236300 -235.31702 -235.31702 -0.00012414384 -9.9753654e-05 -0.00011256483 -0.00016011305 -235.31702 0 1236400 -235.31702 -235.31702 7.2492585e-05 8.8714897e-06 5.5260189e-06 0.00020308025 -235.31702 0 1236467 -235.31702 -235.31702 -2.2544591e-08 8.0912385e-07 9.6920808e-07 -1.8459657e-06 -235.31702 0 Loop time of 0.911598 on 1 procs for 1517 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313407688 -235.317018407 -235.317018407 Force two-norm initial, final = 0.754018 6.28013e-09 Force max component initial, final = 0.641814 3.95999e-09 Final line search alpha, max atom move = 1 3.95999e-09 Iterations, force evaluations = 1517 3030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55097 | 0.55097 | 0.55097 | 0.0 | 60.44 Neigh | 0.18326 | 0.18326 | 0.18326 | 0.0 | 20.10 Comm | 0.06486 | 0.06486 | 0.06486 | 0.0 | 7.12 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.03 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.14 Other | | 0.111 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 806 Dangerous builds = 707 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236467 -235.33617 -235.33617 -196.75757 -90.107631 -150.56271 -349.60238 -235.33617 0 1236500 -235.34344 -235.34344 0.61978438 -0.35135579 1.4961645 0.71454444 -235.34344 0 1236600 -235.34405 -235.34405 -2.1570392 -11.874617 -6.6206684 12.024168 -235.34405 0 1236700 -235.34416 -235.34416 7.2158186 13.361519 -2.9566997 11.242636 -235.34416 0 1236800 -235.34417 -235.34417 0.20926998 0.15412014 0.011640565 0.46204922 -235.34417 0 1236900 -235.34417 -235.34417 -0.11145979 -0.088680275 -0.12259589 -0.1231032 -235.34417 0 1237000 -235.34417 -235.34417 0.00367762 0.0052254859 0.0016627789 0.0041445952 -235.34417 0 1237029 -235.34417 -235.34417 0.0010480774 0.0037106278 0.0008216448 -0.0013880404 -235.34417 0 Loop time of 0.468007 on 1 procs for 562 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.336170629 -235.344170208 -235.344170208 Force two-norm initial, final = 0.849076 1.03709e-05 Force max component initial, final = 0.749512 7.94622e-06 Final line search alpha, max atom move = 1 7.94622e-06 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29023 | 0.29023 | 0.29023 | 0.0 | 62.01 Neigh | 0.083984 | 0.083984 | 0.083984 | 0.0 | 17.95 Comm | 0.028136 | 0.028136 | 0.028136 | 0.0 | 6.01 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.11 Other | | 0.06505 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 200 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237029 -235.37486 -235.37486 -148.84644 -85.219094 -59.512146 -301.80807 -235.37486 0 1237100 -235.38045 -235.38045 -3.6442433 1.1830767 6.3969205 -18.512727 -235.38045 0 1237200 -235.38057 -235.38057 1.6161442 1.2333096 1.5304877 2.0846352 -235.38057 0 1237300 -235.38057 -235.38057 0.47104653 1.5652779 0.08826271 -0.24040103 -235.38057 0 1237400 -235.38057 -235.38057 -0.19953162 -0.12518563 -0.20991945 -0.26348977 -235.38057 0 1237500 -235.38057 -235.38057 -0.054718407 0.056551301 -0.085571513 -0.13513501 -235.38057 0 1237600 -235.38057 -235.38057 -0.041584499 0.0041711177 -0.022558001 -0.10636661 -235.38057 0 1237700 -235.38057 -235.38057 -0.0039939464 -0.024239319 0.021670843 -0.0094133636 -235.38057 0 1237745 -235.38057 -235.38057 0.0054620487 -0.0039185866 0.025365691 -0.0050609582 -235.38057 0 Loop time of 0.587989 on 1 procs for 716 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374861196 -235.380573251 -235.380573251 Force two-norm initial, final = 0.698371 6.5149e-05 Force max component initial, final = 0.646623 5.43192e-05 Final line search alpha, max atom move = 1 5.43192e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38683 | 0.38683 | 0.38683 | 0.0 | 65.79 Neigh | 0.080528 | 0.080528 | 0.080528 | 0.0 | 13.70 Comm | 0.030873 | 0.030873 | 0.030873 | 0.0 | 5.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.10 Other | | 0.08904 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 203 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 : 1237745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237745 -235.40776 -235.40776 -29.246579 -18.489365 37.971088 -107.22146 -235.40776 0 1237800 -235.40839 -235.40839 18.938453 22.438851 25.756915 8.6195939 -235.40839 0 1237900 -235.40853 -235.40853 -4.8300334 -4.6189057 -4.4875004 -5.3836942 -235.40853 0 1238000 -235.40858 -235.40858 -0.1895879 -0.19478421 -0.29803511 -0.075944367 -235.40858 0 1238100 -235.40858 -235.40858 0.14227437 0.14707267 0.12182077 0.15792967 -235.40858 0 1238200 -235.40858 -235.40858 0.0048322456 0.024102033 0.0072222783 -0.016827575 -235.40858 0 1238243 -235.40858 -235.40858 -0.0060440412 -0.0095786529 -0.0043277596 -0.0042257111 -235.40858 0 Loop time of 0.52772 on 1 procs for 498 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.407760735 -235.408582252 -235.408582252 Force two-norm initial, final = 0.255274 2.87899e-05 Force max component initial, final = 0.229637 2.05141e-05 Final line search alpha, max atom move = 1 2.05141e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27 | 0.27 | 0.27 | 0.0 | 51.16 Neigh | 0.18968 | 0.18968 | 0.18968 | 0.0 | 35.94 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 2.79 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.09 Other | | 0.05274 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 343 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238243 -235.41956 -235.41956 63.332362 27.393783 93.577583 69.02572 -235.41956 0 1238300 -235.41968 -235.41968 0.24600227 1.9574116 -0.049768688 -1.1696361 -235.41968 0 1238400 -235.41968 -235.41968 -0.0085454014 -0.083490331 0.089885669 -0.032031541 -235.41968 0 1238500 -235.41968 -235.41968 -0.15384452 -0.16184604 -0.15064497 -0.14904256 -235.41968 0 1238600 -235.41968 -235.41968 -0.04874332 -0.019844709 -0.069835307 -0.056549943 -235.41968 0 1238700 -235.41968 -235.41968 3.5945192e-05 0.0015922521 -0.0036777569 0.0021933404 -235.41968 0 1238727 -235.41968 -235.41968 3.0052089e-06 -7.3977167e-07 -6.0502962e-06 1.5805694e-05 -235.41968 0 Loop time of 0.323807 on 1 procs for 484 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.419563902 -235.419684159 -235.419684159 Force two-norm initial, final = 0.256393 9.88366e-08 Force max component initial, final = 0.20041 3.38542e-08 Final line search alpha, max atom move = 0.5 1.69271e-08 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24851 | 0.24851 | 0.24851 | 0.0 | 76.75 Neigh | 0.011604 | 0.011604 | 0.011604 | 0.0 | 3.58 Comm | 0.0076554 | 0.0076554 | 0.0076554 | 0.0 | 2.36 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.12 Other | | 0.05556 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238727 -235.41597 -235.41597 132.4677 62.043773 118.91657 216.44277 -235.41597 0 1238800 -235.41769 -235.41769 -4.6641769 -3.8301614 -8.747084 -1.4152852 -235.41769 0 1238900 -235.41771 -235.41771 -0.29330457 0.50551608 -1.0930707 -0.29235907 -235.41771 0 1239000 -235.41771 -235.41771 -0.066779548 0.11894054 -0.10788857 -0.21139061 -235.41771 0 1239100 -235.41771 -235.41771 0.052674789 0.058912257 0.047090352 0.052021759 -235.41771 0 1239200 -235.41771 -235.41771 -0.00061995571 0.00048245436 -0.00084931044 -0.001493011 -235.41771 0 1239300 -235.41771 -235.41771 -0.00023305705 0.0003810417 -0.00083110921 -0.00024910365 -235.41771 0 1239400 -235.41771 -235.41771 -5.019953e-05 0.00030030015 -0.00019627671 -0.00025462203 -235.41771 0 1239448 -235.41771 -235.41771 9.0421586e-07 -0.0007613479 0.0007019932 6.2067351e-05 -235.41771 0 Loop time of 0.497642 on 1 procs for 721 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.415966969 -235.417711844 -235.417711844 Force two-norm initial, final = 0.552366 2.33631e-06 Force max component initial, final = 0.463605 1.6316e-06 Final line search alpha, max atom move = 1 1.6316e-06 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36295 | 0.36295 | 0.36295 | 0.0 | 72.93 Neigh | 0.016668 | 0.016668 | 0.016668 | 0.0 | 3.35 Comm | 0.02323 | 0.02323 | 0.02323 | 0.0 | 4.67 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.13 Other | | 0.09401 | | | 18.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 89 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239448 -235.40848 -235.40848 167.17418 84.824177 126.0998 290.59858 -235.40848 0 1239500 -235.4115 -235.4115 -6.7749483 -9.2991577 -9.3761334 -1.6495537 -235.4115 0 1239600 -235.41166 -235.41166 0.67788864 0.61206858 0.68013242 0.74146493 -235.41166 0 1239700 -235.41166 -235.41166 0.12862904 0.3033569 0.28758118 -0.20505096 -235.41166 0 1239800 -235.41166 -235.41166 0.007227609 0.13590541 -0.020631082 -0.093591497 -235.41166 0 1239900 -235.41166 -235.41166 0.0086900928 0.017684356 -0.01079073 0.019176653 -235.41166 0 1240000 -235.41166 -235.41166 0.0080570112 0.024376682 0.030536871 -0.03074252 -235.41166 0 1240100 -235.41166 -235.41166 0.0053310303 0.0044434756 -0.00020952815 0.011759144 -235.41166 0 1240200 -235.41166 -235.41166 -0.015465774 -0.016590204 -0.011465032 -0.018342087 -235.41166 0 1240226 -235.41166 -235.41166 0.0090988268 0.0099532167 0.0052551651 0.012088099 -235.41166 0 Loop time of 0.310505 on 1 procs for 778 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.408483566 -235.411664699 -235.411664699 Force two-norm initial, final = 0.713195 3.97946e-05 Force max component initial, final = 0.622595 2.58934e-05 Final line search alpha, max atom move = 1 2.58934e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22196 | 0.22196 | 0.22196 | 0.0 | 71.48 Neigh | 0.039157 | 0.039157 | 0.039157 | 0.0 | 12.61 Comm | 0.013017 | 0.013017 | 0.013017 | 0.0 | 4.19 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.04 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.21 Other | | 0.03561 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 138 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 : 1240226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240226 -235.40039 -235.40039 142.32208 61.998818 119.35039 245.61705 -235.40039 0 1240300 -235.40224 -235.40224 1.0602218 1.738509 1.2492109 0.19294549 -235.40224 0 1240400 -235.40228 -235.40228 -0.58422252 -2.2820613 -0.037414305 0.56680801 -235.40228 0 1240500 -235.40229 -235.40229 -0.019885773 -0.014254666 -0.028878912 -0.016523741 -235.40229 0 1240600 -235.40229 -235.40229 -0.0054573131 0.012295466 -0.027284444 -0.0013829613 -235.40229 0 1240700 -235.40229 -235.40229 -0.0010853612 -0.0010839946 -0.0012501599 -0.00092192917 -235.40229 0 1240752 -235.40229 -235.40229 -0.00083002727 -0.0012820709 -0.00082417206 -0.00038383884 -235.40229 0 Loop time of 0.195839 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.400385131 -235.402289302 -235.402289302 Force two-norm initial, final = 0.608046 3.42824e-06 Force max component initial, final = 0.526383 2.74905e-06 Final line search alpha, max atom move = 1 2.74905e-06 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12955 | 0.12955 | 0.12955 | 0.0 | 66.15 Neigh | 0.032175 | 0.032175 | 0.032175 | 0.0 | 16.43 Comm | 0.0098953 | 0.0098953 | 0.0098953 | 0.0 | 5.05 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.04 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.21 Other | | 0.02374 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 155 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 : 1240752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240752 -235.38447 -235.38447 93.459248 10.226158 97.940076 172.21151 -235.38447 0 1240800 -235.3853 -235.3853 -0.54678902 5.2568239 0.46396849 -7.3611595 -235.3853 0 1240900 -235.38534 -235.38534 -0.08143098 -0.36268802 -0.097408489 0.21580357 -235.38534 0 1241000 -235.38534 -235.38534 -0.63222022 -0.18406964 -0.63062307 -1.081968 -235.38534 0 1241100 -235.38534 -235.38534 -0.065455633 -0.058354702 -0.07840253 -0.059609668 -235.38534 0 1241200 -235.38534 -235.38534 0.00094242143 -0.0055530942 0.0072550252 0.0011253332 -235.38534 0 1241300 -235.38534 -235.38534 -0.00031011788 -0.00019806606 -0.0003223259 -0.00040996167 -235.38534 0 1241307 -235.38534 -235.38534 8.4183385e-05 -0.0013563982 0.00060167088 0.0010072775 -235.38534 0 Loop time of 0.208847 on 1 procs for 555 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.384473944 -235.385342389 -235.385342389 Force two-norm initial, final = 0.430354 3.87351e-06 Force max component initial, final = 0.369161 2.90926e-06 Final line search alpha, max atom move = 1 2.90926e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14857 | 0.14857 | 0.14857 | 0.0 | 71.14 Neigh | 0.021261 | 0.021261 | 0.021261 | 0.0 | 10.18 Comm | 0.010035 | 0.010035 | 0.010035 | 0.0 | 4.80 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.06 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.24 Other | | 0.02837 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 106 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 : 1241307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241307 -235.35877 -235.35877 55.767646 -30.593965 68.090851 129.80605 -235.35877 0 1241400 -235.35924 -235.35924 -6.2921318 -5.1683217 -5.5266223 -8.1814515 -235.35924 0 1241500 -235.35931 -235.35931 -4.6769776 -2.5233177 -5.9571651 -5.5504498 -235.35931 0 1241600 -235.35932 -235.35932 0.23555674 0.39763796 -0.019728008 0.32876028 -235.35932 0 1241700 -235.35932 -235.35932 0.032480803 0.034229055 0.035299644 0.02791371 -235.35932 0 1241800 -235.35932 -235.35932 0.00021359758 -9.4381832e-05 0.00049307968 0.00024209491 -235.35932 0 1241900 -235.35932 -235.35932 2.8582151e-06 4.076418e-05 -3.9041036e-05 6.8515018e-06 -235.35932 0 1242000 -235.35932 -235.35932 5.8705261e-07 -4.9310846e-07 2.3882848e-06 -1.3401852e-07 -235.35932 0 1242056 -235.35932 -235.35932 5.6272657e-08 4.6888423e-08 1.1068852e-07 1.1241032e-08 -235.35932 0 Loop time of 0.316433 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.358773355 -235.359317495 -235.359317495 Force two-norm initial, final = 0.325286 2.96229e-10 Force max component initial, final = 0.278305 2.37272e-10 Final line search alpha, max atom move = 1 2.37272e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18984 | 0.18984 | 0.18984 | 0.0 | 59.99 Neigh | 0.072491 | 0.072491 | 0.072491 | 0.0 | 22.91 Comm | 0.016737 | 0.016737 | 0.016737 | 0.0 | 5.29 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.04 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.20 Other | | 0.03663 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 301 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242056 -235.32656 -235.32656 40.481004 -40.974966 33.538129 128.87985 -235.32656 0 1242100 -235.32717 -235.32717 3.5468689 1.0900592 2.2379638 7.3125835 -235.32717 0 1242200 -235.32723 -235.32723 0.26184527 0.68771267 0.18480849 -0.086985353 -235.32723 0 1242300 -235.32723 -235.32723 0.68610184 0.91014419 0.80485905 0.34330228 -235.32723 0 1242400 -235.32723 -235.32723 0.080114367 0.37882181 -0.23553854 0.097059837 -235.32723 0 1242500 -235.32723 -235.32723 9.3996034e-05 -0.00090670345 -0.00033291881 0.0015216104 -235.32723 0 1242531 -235.32723 -235.32723 -8.967977e-05 -0.00014495488 -4.689872e-05 -7.7185711e-05 -235.32723 0 Loop time of 0.225469 on 1 procs for 475 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.326555992 -235.327234578 -235.327234578 Force two-norm initial, final = 0.304901 4.95947e-07 Force max component initial, final = 0.276346 3.10941e-07 Final line search alpha, max atom move = 1 3.10941e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16348 | 0.16348 | 0.16348 | 0.0 | 72.51 Neigh | 0.028586 | 0.028586 | 0.028586 | 0.0 | 12.68 Comm | 0.00932 | 0.00932 | 0.00932 | 0.0 | 4.13 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.18 Other | | 0.02359 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 138 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 : 1242531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242531 -235.29619 -235.29619 78.630746 21.922552 25.745298 188.22439 -235.29619 0 1242600 -235.2977 -235.2977 -3.5399179 -9.9562789 -6.8229614 6.1594865 -235.2977 0 1242700 -235.29776 -235.29776 0.82910021 1.0926112 0.96116208 0.43352739 -235.29776 0 1242800 -235.29783 -235.29783 -2.7631836 -2.2529948 -3.6850222 -2.3515339 -235.29783 0 1242900 -235.29784 -235.29784 -0.19267949 -0.27699652 -0.22255099 -0.078490981 -235.29784 0 1243000 -235.29784 -235.29784 0.08036777 0.052000362 0.09516365 0.093939299 -235.29784 0 1243100 -235.29784 -235.29784 -0.018972102 -0.034493474 -0.032748617 0.010325786 -235.29784 0 1243200 -235.29784 -235.29784 -0.024772594 -0.027867934 -0.017490485 -0.028959362 -235.29784 0 1243300 -235.29784 -235.29784 0.0032633782 0.0090044803 -0.0033392829 0.0041249371 -235.29784 0 1243328 -235.29784 -235.29784 0.002385334 0.0011138433 0.0026573601 0.0033847985 -235.29784 0 Loop time of 0.644552 on 1 procs for 797 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.296189969 -235.297840515 -235.297840515 Force two-norm initial, final = 0.420369 1.64419e-05 Force max component initial, final = 0.403618 7.25653e-06 Final line search alpha, max atom move = 1 7.25653e-06 Iterations, force evaluations = 797 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33008 | 0.33008 | 0.33008 | 0.0 | 51.21 Neigh | 0.23846 | 0.23846 | 0.23846 | 0.0 | 37.00 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 2.86 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.11 Other | | 0.05671 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 350 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243328 -235.27946 -235.27946 117.78777 101.8915 19.221661 232.25014 -235.27946 0 1243400 -235.28217 -235.28217 3.8473454 2.9376046 2.2902225 6.3142091 -235.28217 0 1243500 -235.28222 -235.28222 -0.36518081 -0.44483662 -0.47592072 -0.1747851 -235.28222 0 1243600 -235.28223 -235.28223 -0.14470387 -0.15274682 -0.045357671 -0.2360071 -235.28223 0 1243700 -235.28223 -235.28223 -0.043512378 -0.068338303 -0.029304085 -0.032894746 -235.28223 0 1243800 -235.28223 -235.28223 -0.088647538 -0.030521509 -0.15591692 -0.079504183 -235.28223 0 1243900 -235.28223 -235.28223 -0.045555133 -0.076941763 0.013568757 -0.073292392 -235.28223 0 1244000 -235.28223 -235.28223 -0.0044124689 -0.00044957938 -0.01285315 6.5322208e-05 -235.28223 0 1244054 -235.28223 -235.28223 -6.1793706e-06 1.5206054e-05 -3.7058008e-05 3.3138429e-06 -235.28223 0 Loop time of 0.294296 on 1 procs for 726 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.279458971 -235.282233136 -235.282233136 Force two-norm initial, final = 0.557404 7.76545e-07 Force max component initial, final = 0.4981 3.23079e-07 Final line search alpha, max atom move = 0.5 1.61539e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20461 | 0.20461 | 0.20461 | 0.0 | 69.52 Neigh | 0.035486 | 0.035486 | 0.035486 | 0.0 | 12.06 Comm | 0.01404 | 0.01404 | 0.01404 | 0.0 | 4.77 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.22 Other | | 0.0394 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 152 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 : 1244054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244054 -235.27924 -235.27924 52.408116 46.308476 7.2323467 103.68353 -235.27924 0 1244100 -235.2797 -235.2797 3.5754311 3.4801257 3.1613837 4.0847838 -235.2797 0 1244200 -235.27971 -235.27971 -2.9796257 -2.7005796 -3.7890988 -2.4491985 -235.27971 0 1244300 -235.27971 -235.27971 0.071288528 0.047165627 0.11972026 0.046979692 -235.27971 0 1244370 -235.27971 -235.27971 0.019204433 0.010864565 0.034542643 0.012206089 -235.27971 0 Loop time of 0.108077 on 1 procs for 316 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.279239289 -235.279713975 -235.279713975 Force two-norm initial, final = 0.249351 8.22232e-05 Force max component initial, final = 0.222422 7.41254e-05 Final line search alpha, max atom move = 1 7.41254e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07562 | 0.07562 | 0.07562 | 0.0 | 69.97 Neigh | 0.013044 | 0.013044 | 0.013044 | 0.0 | 12.07 Comm | 0.0051956 | 0.0051956 | 0.0051956 | 0.0 | 4.81 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.04 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.22 Other | | 0.01394 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 68 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244370 -235.27935 -235.27935 3.4577302 -1.4641343 1.197279 10.640046 -235.27935 0 1244400 -235.27935 -235.27935 -0.073676027 -0.1882252 0.53905912 -0.571862 -235.27935 0 1244500 -235.27935 -235.27935 0.080272832 0.088957536 0.060820918 0.091040043 -235.27935 0 1244600 -235.27935 -235.27935 0.013728598 0.0072039554 0.029887878 0.0040939611 -235.27935 0 1244700 -235.27935 -235.27935 1.3889153e-05 0.00012737376 0.00014217944 -0.00022788574 -235.27935 0 1244738 -235.27935 -235.27935 -2.6974716e-08 -6.1253485e-07 1.1386142e-08 5.2022456e-07 -235.27935 0 Loop time of 0.131413 on 1 procs for 368 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.279346355 -235.279351345 -235.279351345 Force two-norm initial, final = 0.0237575 7.41752e-08 Force max component initial, final = 0.022827 1.37364e-08 Final line search alpha, max atom move = 0.5 6.86818e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10256 | 0.10256 | 0.10256 | 0.0 | 78.05 Neigh | 0.0029092 | 0.0029092 | 0.0029092 | 0.0 | 2.21 Comm | 0.0058467 | 0.0058467 | 0.0058467 | 0.0 | 4.45 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.06 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.24 Other | | 0.0197 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 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 : 1244738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244738 -235.27994 -235.27994 -5.551785 2.6128191 -1.8181405 -17.450034 -235.27994 0 1244800 -235.27996 -235.27996 0.0040689528 0.10696636 0.12296406 -0.21772356 -235.27996 0 1244900 -235.27996 -235.27996 -0.050190994 -0.073796979 0.059943075 -0.13671908 -235.27996 0 1245000 -235.27996 -235.27996 -0.082404971 -0.11551729 -0.027880681 -0.10381694 -235.27996 0 1245100 -235.27996 -235.27996 -0.060894626 0.067906179 -0.12558414 -0.12500592 -235.27996 0 1245112 -235.27996 -235.27996 -0.0086255742 -0.012717367 -0.0064245895 -0.0067347659 -235.27996 0 Loop time of 0.223745 on 1 procs for 374 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.279943144 -235.279956898 -235.279956898 Force two-norm initial, final = 0.0390007 6.01183e-05 Force max component initial, final = 0.0374372 2.72828e-05 Final line search alpha, max atom move = 1 2.72828e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18958 | 0.18958 | 0.18958 | 0.0 | 84.73 Neigh | 0.0025718 | 0.0025718 | 0.0025718 | 0.0 | 1.15 Comm | 0.0053263 | 0.0053263 | 0.0053263 | 0.0 | 2.38 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.14 Other | | 0.02589 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 14 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 : 1245112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245112 -235.28358 -235.28358 -63.889052 -58.608972 -6.462524 -126.59566 -235.28358 0 1245200 -235.28426 -235.28426 10.318015 2.3646468 5.3716679 23.21773 -235.28426 0 1245300 -235.28439 -235.28439 -6.1337606 -8.8036674 -7.7670235 -1.8305911 -235.28439 0 1245400 -235.28447 -235.28447 -1.9732159 -2.2859959 -2.1909402 -1.4427116 -235.28447 0 1245500 -235.28449 -235.28449 -2.904758 -1.4669961 -3.858064 -3.3892139 -235.28449 0 1245600 -235.2845 -235.2845 -0.0073901541 -0.0058451291 0.042646407 -0.05897174 -235.2845 0 1245700 -235.2845 -235.2845 -0.044510428 -0.070867962 -0.0049889284 -0.057674392 -235.2845 0 1245800 -235.2845 -235.2845 -0.012769863 0.013682254 -0.019678301 -0.032313542 -235.2845 0 1245891 -235.2845 -235.2845 -0.0060519703 -0.0048884848 -0.0055919886 -0.0076754375 -235.2845 0 Loop time of 0.754723 on 1 procs for 779 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.283579519 -235.284495292 -235.284495292 Force two-norm initial, final = 0.306061 2.29558e-05 Force max component initial, final = 0.271596 1.64682e-05 Final line search alpha, max atom move = 1 1.64682e-05 Iterations, force evaluations = 779 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39282 | 0.39282 | 0.39282 | 0.0 | 52.05 Neigh | 0.20826 | 0.20826 | 0.20826 | 0.0 | 27.59 Comm | 0.064031 | 0.064031 | 0.064031 | 0.0 | 8.48 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.09 Other | | 0.08883 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 506 Dangerous builds = 447 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245891 -235.30155 -235.30155 -111.62296 -94.040898 -13.770132 -227.05784 -235.30155 0 1245900 -235.30211 -235.30211 -37.53548 -80.611969 -69.342805 37.348335 -235.30211 0 1246000 -235.30386 -235.30386 26.902792 34.359629 30.808547 15.540199 -235.30386 0 1246100 -235.30412 -235.30412 -8.7047394 -6.369021 -7.432131 -12.313066 -235.30412 0 1246200 -235.30419 -235.30419 -4.8840373 -13.439138 -9.2316002 8.0186261 -235.30419 0 1246300 -235.30432 -235.30432 -0.43217731 0.30543004 -0.31019347 -1.2917685 -235.30432 0 1246400 -235.30434 -235.30434 0.083593713 -0.020941724 0.20790872 0.063814143 -235.30434 0 1246500 -235.30434 -235.30434 0.27322093 0.054180457 0.43141809 0.33406424 -235.30434 0 1246600 -235.30434 -235.30434 -0.22581455 -0.24000193 -0.2085045 -0.22893722 -235.30434 0 1246700 -235.30434 -235.30434 -0.010895921 -0.048620114 0.051655421 -0.035723069 -235.30434 0 1246800 -235.30434 -235.30434 0.00072137257 0.0016991706 -0.0082933581 0.0087583052 -235.30434 0 1246900 -235.30434 -235.30434 -0.0022284701 0.00015178359 -0.0056709292 -0.0011662647 -235.30434 0 1247000 -235.30434 -235.30434 -0.00041151275 1.4071024e-07 -0.00087791969 -0.00035675926 -235.30434 0 1247027 -235.30434 -235.30434 -2.5413959e-07 -1.433853e-06 -6.6694439e-07 1.3383786e-06 -235.30434 0 Loop time of 0.539051 on 1 procs for 1136 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.301548658 -235.304337899 -235.304337899 Force two-norm initial, final = 0.539865 3.52789e-08 Force max component initial, final = 0.487056 6.72252e-09 Final line search alpha, max atom move = 0.5 3.36126e-09 Iterations, force evaluations = 1136 2271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31229 | 0.31229 | 0.31229 | 0.0 | 57.93 Neigh | 0.13502 | 0.13502 | 0.13502 | 0.0 | 25.05 Comm | 0.029219 | 0.029219 | 0.029219 | 0.0 | 5.42 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.04 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.19 Other | | 0.06126 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 608 Dangerous builds = 520 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247027 -235.33408 -235.33408 -69.117804 -11.699376 -20.381423 -175.27261 -235.33408 0 1247100 -235.33521 -235.33521 10.973221 19.083603 15.464646 -1.6285858 -235.33521 0 1247200 -235.33537 -235.33537 -6.033549 -6.1596485 -6.0394819 -5.9015165 -235.33537 0 1247300 -235.33545 -235.33545 -9.2254518 -12.752907 -11.04234 -3.8811091 -235.33545 0 1247400 -235.33547 -235.33547 0.065771009 0.14008529 -0.11427262 0.17150036 -235.33547 0 1247500 -235.33547 -235.33547 -0.0037801056 0.03938628 -0.007862682 -0.042863915 -235.33547 0 1247600 -235.33547 -235.33547 -0.00038398584 -0.0015762605 -0.00045829208 0.00088259504 -235.33547 0 1247700 -235.33547 -235.33547 -0.00015094998 -0.0014934489 0.00060112655 0.00043947238 -235.33547 0 1247735 -235.33547 -235.33547 -1.9231676e-06 -2.1484785e-06 -2.1147084e-06 -1.5063159e-06 -235.33547 0 Loop time of 0.613179 on 1 procs for 708 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.3340847 -235.33547343 -235.33547343 Force two-norm initial, final = 0.38903 1.01928e-07 Force max component initial, final = 0.375883 2.0327e-08 Final line search alpha, max atom move = 0.5 1.01635e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38001 | 0.38001 | 0.38001 | 0.0 | 61.97 Neigh | 0.14296 | 0.14296 | 0.14296 | 0.0 | 23.31 Comm | 0.032943 | 0.032943 | 0.032943 | 0.0 | 5.37 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.11 Other | | 0.0565 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 450 Dangerous builds = 407 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247735 -235.36607 -235.36607 -40.475098 38.401845 -37.345946 -122.48119 -235.36607 0 1247800 -235.36665 -235.36665 -0.84877579 1.6503311 -2.6046933 -1.5919652 -235.36665 0 1247900 -235.36667 -235.36667 -0.084801147 -0.61765414 -0.50673524 0.86998594 -235.36667 0 1248000 -235.36667 -235.36667 0.077724205 0.065695085 0.043710377 0.12376715 -235.36667 0 1248100 -235.36667 -235.36667 -0.0038125062 -0.0045140496 -0.0042468299 -0.0026766391 -235.36667 0 1248200 -235.36667 -235.36667 -2.3011223e-05 -5.470179e-05 2.6764553e-05 -4.1096432e-05 -235.36667 0 1248300 -235.36667 -235.36667 1.2861504e-06 3.8314995e-06 5.6851155e-06 -5.6581638e-06 -235.36667 0 1248400 -235.36667 -235.36667 4.994906e-07 4.205193e-07 5.7117214e-07 5.0678038e-07 -235.36667 0 1248500 -235.36667 -235.36667 -2.8575496e-09 -1.4674886e-08 4.7569756e-08 -4.1467519e-08 -235.36667 0 1248520 -235.36667 -235.36667 -5.0889117e-09 -3.5008171e-09 -3.9120035e-09 -7.8539145e-09 -235.36667 0 Loop time of 0.283587 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.366073626 -235.366670203 -235.366670203 Force two-norm initial, final = 0.292168 2.22558e-11 Force max component initial, final = 0.262637 1.68452e-11 Final line search alpha, max atom move = 1 1.68452e-11 Iterations, force evaluations = 785 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20819 | 0.20819 | 0.20819 | 0.0 | 73.41 Neigh | 0.021229 | 0.021229 | 0.021229 | 0.0 | 7.49 Comm | 0.013169 | 0.013169 | 0.013169 | 0.0 | 4.64 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.05 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.24 Other | | 0.04018 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 101 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 : 1248520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248520 -235.38993 -235.38993 -62.089195 19.249693 -74.96086 -130.55642 -235.38993 0 1248600 -235.39048 -235.39048 -0.063574711 0.2747033 0.29727353 -0.76270096 -235.39048 0 1248700 -235.39048 -235.39048 -0.36824777 -0.30879603 -0.60971661 -0.18623068 -235.39048 0 1248800 -235.39048 -235.39048 0.019710081 -0.022330678 0.017495791 0.063965128 -235.39048 0 1248900 -235.39048 -235.39048 0.008919038 0.043130703 -0.06255765 0.046184061 -235.39048 0 1249000 -235.39048 -235.39048 -0.00036554833 0.00011447824 -0.00075776561 -0.00045335763 -235.39048 0 1249100 -235.39048 -235.39048 -2.5333809e-05 -2.8944876e-05 -4.0283016e-05 -6.7735346e-06 -235.39048 0 1249200 -235.39048 -235.39048 -5.0100056e-05 -4.9558785e-05 -4.8465898e-05 -5.2275486e-05 -235.39048 0 1249228 -235.39048 -235.39048 -8.2554961e-08 1.3263363e-05 -6.9068526e-06 -6.6041757e-06 -235.39048 0 Loop time of 0.255131 on 1 procs for 708 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.389932143 -235.390484379 -235.390484379 Force two-norm initial, final = 0.329231 3.582e-08 Force max component initial, final = 0.279935 2.84231e-08 Final line search alpha, max atom move = 1 2.84231e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18957 | 0.18957 | 0.18957 | 0.0 | 74.30 Neigh | 0.016357 | 0.016357 | 0.016357 | 0.0 | 6.41 Comm | 0.011852 | 0.011852 | 0.011852 | 0.0 | 4.65 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.05 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.23 Other | | 0.03665 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 78 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249228 -235.40428 -235.40428 -99.33085 -24.526453 -102.0826 -171.3835 -235.40428 0 1249300 -235.40519 -235.40519 2.6842989 0.80943804 -4.9495725 12.193031 -235.40519 0 1249400 -235.40522 -235.40522 0.19367488 0.058184172 0.28445837 0.2383821 -235.40522 0 1249500 -235.40522 -235.40522 -0.25891754 -0.1728645 -0.16232726 -0.44156086 -235.40522 0 1249551 -235.40522 -235.40522 0.0044963613 0.0037555218 0.0039735263 0.0057600358 -235.40522 0 Loop time of 0.124262 on 1 procs for 323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.40428196 -235.405222268 -235.405222268 Force two-norm initial, final = 0.435497 2.09302e-05 Force max component initial, final = 0.367435 1.23501e-05 Final line search alpha, max atom move = 1 1.23501e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081869 | 0.081869 | 0.081869 | 0.0 | 65.88 Neigh | 0.020529 | 0.020529 | 0.020529 | 0.0 | 16.52 Comm | 0.0061593 | 0.0061593 | 0.0061593 | 0.0 | 4.96 Output | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.04 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.20 Other | | 0.01541 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249551 -235.41145 -235.41145 -134.39923 -63.777104 -115.34752 -224.07307 -235.41145 0 1249600 -235.41306 -235.41306 -4.9759141 -2.3477353 -2.2140852 -10.365922 -235.41306 0 1249700 -235.41336 -235.41336 3.7908249 5.0784671 4.2667732 2.0272346 -235.41336 0 1249800 -235.41336 -235.41336 -0.02721443 -0.25299789 -0.13760012 0.30895472 -235.41336 0 1249900 -235.41336 -235.41336 0.019967106 0.036177318 0.018009451 0.0057145496 -235.41336 0 1249991 -235.41336 -235.41336 -0.00051965297 0.0024776674 -0.0041877687 0.00015114244 -235.41336 0 Loop time of 0.187039 on 1 procs for 440 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.411448874 -235.413364009 -235.413364009 Force two-norm initial, final = 0.563882 1.13169e-05 Force max component initial, final = 0.480307 8.97535e-06 Final line search alpha, max atom move = 1 8.97535e-06 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11314 | 0.11314 | 0.11314 | 0.0 | 60.49 Neigh | 0.041984 | 0.041984 | 0.041984 | 0.0 | 22.45 Comm | 0.010053 | 0.010053 | 0.010053 | 0.0 | 5.37 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.04 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.21 Other | | 0.0214 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 200 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249991 -235.41602 -235.41602 -151.00246 -82.081527 -116.26807 -254.65777 -235.41602 0 1250000 -235.41828 -235.41828 20.34425 26.20842 -2.0586866 36.883016 -235.41828 0 1250100 -235.41888 -235.41888 -0.23221879 -0.23710061 -0.012202071 -0.4473537 -235.41888 0 1250200 -235.41889 -235.41889 0.09284472 0.35192992 0.50153713 -0.57493289 -235.41889 0 1250300 -235.4189 -235.4189 0.045769684 0.05768778 0.062606568 0.017014704 -235.4189 0 1250400 -235.4189 -235.4189 -0.00014734825 -0.00051888975 -0.00097571201 0.001052557 -235.4189 0 1250500 -235.4189 -235.4189 -1.812269e-05 -1.5661532e-05 -9.1956584e-05 5.3250047e-05 -235.4189 0 1250600 -235.4189 -235.4189 -4.2593822e-08 -1.0356641e-07 -7.0729152e-08 4.6514094e-08 -235.4189 0 1250653 -235.4189 -235.4189 4.423357e-09 -9.1490994e-09 7.2430054e-09 1.5176165e-08 -235.4189 0 Loop time of 0.342477 on 1 procs for 662 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.416023855 -235.418895354 -235.418895354 Force two-norm initial, final = 0.633771 6.24005e-11 Force max component initial, final = 0.545717 3.2528e-11 Final line search alpha, max atom move = 1 3.2528e-11 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27734 | 0.27734 | 0.27734 | 0.0 | 80.98 Neigh | 0.021766 | 0.021766 | 0.021766 | 0.0 | 6.36 Comm | 0.011061 | 0.011061 | 0.011061 | 0.0 | 3.23 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.16 Other | | 0.03165 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 109 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250653 -235.41724 -235.41724 -118.54841 -60.312502 -111.45335 -183.87937 -235.41724 0 1250700 -235.41786 -235.41786 27.112076 19.414062 15.490369 46.431797 -235.41786 0 1250800 -235.41822 -235.41822 -9.2770013 -11.386779 -12.666984 -3.7772408 -235.41822 0 1250900 -235.4183 -235.4183 -1.9356126 -0.8929372 -0.29600514 -4.6178954 -235.4183 0 1251000 -235.4184 -235.4184 -12.888085 -16.2131 -13.01428 -9.4368744 -235.4184 0 1251100 -235.41843 -235.41843 -0.38390326 -0.60050893 -1.5699636 1.0187628 -235.41843 0 1251200 -235.41843 -235.41843 -0.067405134 0.05522141 -0.026887065 -0.23054975 -235.41843 0 1251300 -235.41843 -235.41843 -0.011216695 -0.0044799468 -0.02903742 -0.0001327189 -235.41843 0 1251400 -235.41843 -235.41843 -0.00010488964 -0.00013685128 -0.00052775027 0.00034993264 -235.41843 0 1251500 -235.41843 -235.41843 -7.8750505e-05 4.5000156e-06 -0.00023511063 -5.6409046e-06 -235.41843 0 1251600 -235.41843 -235.41843 -2.1630386e-05 -2.2212184e-05 -2.1435856e-05 -2.1243118e-05 -235.41843 0 1251700 -235.41843 -235.41843 -6.5551364e-09 -1.0773847e-08 -7.8665086e-09 -1.0250531e-09 -235.41843 0 1251796 -235.41843 -235.41843 7.5331246e-09 -1.7823279e-09 9.6763329e-09 1.4705369e-08 -235.41843 0 Loop time of 1.16518 on 1 procs for 1143 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.417236267 -235.41842584 -235.41842584 Force two-norm initial, final = 0.483527 3.79796e-11 Force max component initial, final = 0.393925 3.15052e-11 Final line search alpha, max atom move = 1 3.15052e-11 Iterations, force evaluations = 1143 2285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7089 | 0.7089 | 0.7089 | 0.0 | 60.84 Neigh | 0.3079 | 0.3079 | 0.3079 | 0.0 | 26.42 Comm | 0.047627 | 0.047627 | 0.047627 | 0.0 | 4.09 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.10 Other | | 0.09944 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 620 Dangerous builds = 576 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251796 -235.40295 -235.40295 -43.860417 -18.751442 -84.25123 -28.578579 -235.40295 0 1251800 -235.40298 -235.40298 -2.498836 -2.2924136 -2.4606615 -2.7434329 -235.40298 0 1251900 -235.403 -235.403 -0.14596831 -0.18091021 -0.36516235 0.10816762 -235.403 0 1252000 -235.403 -235.403 -0.0096449216 0.0048852084 0.017376432 -0.051196405 -235.403 0 1252100 -235.403 -235.403 -0.00049094655 -0.011038015 -0.00028837273 0.0098535486 -235.403 0 1252200 -235.403 -235.403 -0.00074046911 -0.0008128334 -0.00077814829 -0.00063042564 -235.403 0 1252300 -235.403 -235.403 -2.3786452e-06 -1.9098702e-06 -2.1426222e-06 -3.0834432e-06 -235.403 0 1252332 -235.403 -235.403 -1.8254504e-06 -4.2118936e-06 -4.0727895e-06 2.8083319e-06 -235.403 0 Loop time of 0.373707 on 1 procs for 536 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.402953757 -235.403000256 -235.403000256 Force two-norm initial, final = 0.194901 1.50332e-08 Force max component initial, final = 0.180452 9.01878e-09 Final line search alpha, max atom move = 1 9.01878e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27455 | 0.27455 | 0.27455 | 0.0 | 73.47 Neigh | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.39 Comm | 0.0083387 | 0.0083387 | 0.0083387 | 0.0 | 2.23 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.13 Other | | 0.08875 | | | 23.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1252332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252332 -235.36998 -235.36998 45.719414 21.969843 -31.709949 146.89835 -235.36998 0 1252400 -235.3713 -235.3713 -2.4732817 -5.4965241 -9.6154624 7.6921413 -235.3713 0 1252500 -235.3714 -235.3714 -0.59528204 1.8119899 -0.92466255 -2.6731734 -235.3714 0 1252600 -235.37141 -235.37141 0.067655681 0.31130705 -0.057963339 -0.050376672 -235.37141 0 1252700 -235.37142 -235.37142 0.1246555 0.20440236 0.017405303 0.15215885 -235.37142 0 1252800 -235.37142 -235.37142 0.049819704 0.01768508 0.11799407 0.013779957 -235.37142 0 1252900 -235.37142 -235.37142 0.097225111 0.02265972 0.069314253 0.19970136 -235.37142 0 1253000 -235.37142 -235.37142 0.076110074 0.063850446 0.13251366 0.031966111 -235.37142 0 1253100 -235.37142 -235.37142 0.022855859 0.025308795 0.020322394 0.022936388 -235.37142 0 1253157 -235.37142 -235.37142 0.0056704571 0.0055764565 0.0018893166 0.0095455982 -235.37142 0 Loop time of 0.71225 on 1 procs for 825 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.369979685 -235.371415219 -235.371415219 Force two-norm initial, final = 0.335988 2.59517e-05 Force max component initial, final = 0.314601 2.04359e-05 Final line search alpha, max atom move = 1 2.04359e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42089 | 0.42089 | 0.42089 | 0.0 | 59.09 Neigh | 0.12757 | 0.12757 | 0.12757 | 0.0 | 17.91 Comm | 0.037592 | 0.037592 | 0.037592 | 0.0 | 5.28 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0046761 | 0.0046761 | 0.0046761 | 0.0 | 0.66 Other | | 0.1214 | | | 17.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 226 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253157 -235.32896 -235.32896 172.09962 87.317417 72.156048 356.82541 -235.32896 0 1253200 -235.33577 -235.33577 10.144735 12.43883 8.5019456 9.4934305 -235.33577 0 1253300 -235.33597 -235.33597 2.7041223 11.941515 16.561234 -20.390382 -235.33597 0 1253400 -235.33605 -235.33605 2.1474545 3.0378601 2.6868966 0.71760687 -235.33605 0 1253500 -235.33607 -235.33607 -1.432396 -0.25180345 -1.9305272 -2.1148572 -235.33607 0 1253600 -235.33607 -235.33607 0.0043173288 -0.070808842 0.13023113 -0.046470303 -235.33607 0 1253700 -235.33607 -235.33607 0.0050695107 -0.0013713425 0.017027975 -0.00044810057 -235.33607 0 1253800 -235.33607 -235.33607 0.0078435765 0.021717131 0.016102363 -0.014288765 -235.33607 0 1253900 -235.33607 -235.33607 -0.038169146 -0.029983723 -0.049518624 -0.035005091 -235.33607 0 1254000 -235.33607 -235.33607 -0.00036545381 0.00072076255 -0.0048105048 0.0029933808 -235.33607 0 1254100 -235.33607 -235.33607 8.0429213e-05 -1.3016046e-05 3.5457754e-06 0.00025075791 -235.33607 0 1254200 -235.33607 -235.33607 2.1552499e-05 2.6911848e-05 2.2834304e-05 1.4911344e-05 -235.33607 0 1254220 -235.33607 -235.33607 4.6774327e-09 -8.9914593e-07 9.7844315e-07 -6.5264917e-08 -235.33607 0 Loop time of 0.880564 on 1 procs for 1063 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.328955096 -235.336068849 -235.336068849 Force two-norm initial, final = 0.818608 1.29593e-08 Force max component initial, final = 0.764255 2.72509e-09 Final line search alpha, max atom move = 0.5 1.36255e-09 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65197 | 0.65197 | 0.65197 | 0.0 | 74.04 Neigh | 0.075054 | 0.075054 | 0.075054 | 0.0 | 8.52 Comm | 0.054028 | 0.054028 | 0.054028 | 0.0 | 6.14 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.12 Other | | 0.09828 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 208 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254220 -235.30256 -235.30256 249.24923 126.27804 168.24434 453.22531 -235.30256 0 1254300 -235.31109 -235.31109 -2.6993318 -8.4437516 -11.894834 12.24059 -235.31109 0 1254400 -235.31124 -235.31124 9.6021823 12.51126 14.337582 1.9577045 -235.31124 0 1254500 -235.31132 -235.31132 -6.1156545 -5.632976 -5.4119549 -7.3020327 -235.31132 0 1254600 -235.31139 -235.31139 -2.4623507 -5.7844155 -7.7570948 6.154458 -235.31139 0 1254700 -235.31144 -235.31144 5.839863 7.6483325 8.7639495 1.1073069 -235.31144 0 1254800 -235.31148 -235.31148 -4.7125098 -4.4321677 -4.3197812 -5.3855805 -235.31148 0 1254900 -235.31183 -235.31183 0.6633933 0.083280306 2.0741231 -0.16722354 -235.31183 0 1255000 -235.31189 -235.31189 0.48876824 0.45056903 0.43553297 0.58020271 -235.31189 0 1255100 -235.31189 -235.31189 0.14614415 0.23116824 0.39637338 -0.18910917 -235.31189 0 1255200 -235.31189 -235.31189 -0.12503803 0.036165351 -0.14496081 -0.26631864 -235.31189 0 1255300 -235.31189 -235.31189 0.0050269465 0.0054395621 0.0083815399 0.0012597377 -235.31189 0 1255351 -235.31189 -235.31189 -0.00012789942 -0.00079024183 -0.00062048241 0.001027026 -235.31189 0 Loop time of 1.47627 on 1 procs for 1131 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.302558969 -235.311893172 -235.311893172 Force two-norm initial, final = 1.08641 3.9804e-06 Force max component initial, final = 0.9712 2.20021e-06 Final line search alpha, max atom move = 1 2.20021e-06 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70683 | 0.70683 | 0.70683 | 0.0 | 47.88 Neigh | 0.55415 | 0.55415 | 0.55415 | 0.0 | 37.54 Comm | 0.076031 | 0.076031 | 0.076031 | 0.0 | 5.15 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.08 Other | | 0.1379 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 1241 Dangerous builds = 1141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255351 -235.28889 -235.28889 217.9762 116.72565 166.94629 370.25666 -235.28889 0 1255400 -235.29236 -235.29236 -2.7560728 -6.5889418 -7.7408327 6.0615562 -235.29236 0 1255500 -235.29261 -235.29261 -4.8132903 -8.4199153 -9.6432876 3.623332 -235.29261 0 1255600 -235.29273 -235.29273 0.27210553 -0.29449795 -0.92880072 2.0396153 -235.29273 0 1255700 -235.29275 -235.29275 -0.38595431 -0.43293466 -0.03119806 -0.6937302 -235.29275 0 1255800 -235.29275 -235.29275 0.028458121 -0.014211268 0.019741783 0.079843847 -235.29275 0 1255900 -235.29275 -235.29275 0.0080761831 0.0094697315 0.0042696548 0.010489163 -235.29275 0 1256000 -235.29275 -235.29275 0.00051174182 0.00048719561 0.0006605731 0.00038745674 -235.29275 0 1256051 -235.29275 -235.29275 -8.5321489e-05 -0.00029859812 8.8766904e-05 -4.6133248e-05 -235.29275 0 Loop time of 0.730769 on 1 procs for 700 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.288892154 -235.292751059 -235.292751059 Force two-norm initial, final = 0.915344 6.88251e-07 Force max component initial, final = 0.793905 6.40719e-07 Final line search alpha, max atom move = 1 6.40719e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42476 | 0.42476 | 0.42476 | 0.0 | 58.12 Neigh | 0.10864 | 0.10864 | 0.10864 | 0.0 | 14.87 Comm | 0.067069 | 0.067069 | 0.067069 | 0.0 | 9.18 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.10 Other | | 0.1294 | | | 17.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 345 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256051 -235.26576 -235.26576 179.51465 94.407502 141.35151 302.78495 -235.26576 0 1256100 -235.26763 -235.26763 2.2771828 -0.52147159 -6.2919721 13.644992 -235.26763 0 1256200 -235.26771 -235.26771 -1.5306044 -1.2560964 0.61994068 -3.9556576 -235.26771 0 1256300 -235.26772 -235.26772 0.1203604 0.19631102 0.026042267 0.13872791 -235.26772 0 1256400 -235.26772 -235.26772 0.20192862 0.47641478 -0.23239103 0.3617621 -235.26772 0 1256500 -235.26772 -235.26772 -0.011284354 0.015104881 0.0022607126 -0.051218656 -235.26772 0 1256600 -235.26772 -235.26772 -0.00062880979 0.00052222469 -0.0014150364 -0.00099361771 -235.26772 0 1256639 -235.26772 -235.26772 0.00076288744 0.002507667 0.00061549739 -0.00083450212 -235.26772 0 Loop time of 0.412086 on 1 procs for 588 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.265762581 -235.267724985 -235.267724985 Force two-norm initial, final = 0.750322 6.76162e-06 Force max component initial, final = 0.649485 5.38213e-06 Final line search alpha, max atom move = 1 5.38213e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29253 | 0.29253 | 0.29253 | 0.0 | 70.99 Neigh | 0.057923 | 0.057923 | 0.057923 | 0.0 | 14.06 Comm | 0.01017 | 0.01017 | 0.01017 | 0.0 | 2.47 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.11 Other | | 0.0509 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 131 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 : 1256639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256639 -235.23452 -235.23452 194.99733 97.393725 148.53886 339.0594 -235.23452 0 1256700 -235.23705 -235.23705 -1.8615428 -5.9856972 -5.6003363 6.0014052 -235.23705 0 1256800 -235.23711 -235.23711 0.61763711 0.34913839 0.32956133 1.1742116 -235.23711 0 1256900 -235.23712 -235.23712 -0.38650037 -0.46828205 -0.20080973 -0.49040934 -235.23712 0 1257000 -235.23712 -235.23712 -0.61079549 -1.4204473 -1.6400042 1.228065 -235.23712 0 1257100 -235.23712 -235.23712 0.044632137 0.10058264 0.044288481 -0.010974712 -235.23712 0 1257200 -235.23712 -235.23712 0.032877605 0.033985818 0.044692724 0.019954272 -235.23712 0 1257300 -235.23712 -235.23712 0.018912675 0.01516672 0.019209416 0.022361891 -235.23712 0 1257400 -235.23712 -235.23712 -0.0014564258 -0.0041751299 -0.0029520245 0.0027578771 -235.23712 0 1257456 -235.23712 -235.23712 0.00088541517 0.0026514124 0.001617083 -0.0016122499 -235.23712 0 Loop time of 0.395716 on 1 procs for 817 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.234524362 -235.237116351 -235.237116351 Force two-norm initial, final = 0.828126 7.55014e-06 Force max component initial, final = 0.727509 5.69248e-06 Final line search alpha, max atom move = 1 5.69248e-06 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2825 | 0.2825 | 0.2825 | 0.0 | 71.39 Neigh | 0.052695 | 0.052695 | 0.052695 | 0.0 | 13.32 Comm | 0.015292 | 0.015292 | 0.015292 | 0.0 | 3.86 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.04 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.19 Other | | 0.04434 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 145 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 : 1257456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257456 -235.20437 -235.20437 243.88934 140.3782 173.60806 417.68177 -235.20437 0 1257500 -235.20835 -235.20835 0.41589237 -5.2857755 -4.4609132 10.994366 -235.20835 0 1257600 -235.20872 -235.20872 -7.5877441 -7.1679083 -6.2048745 -9.3904494 -235.20872 0 1257700 -235.20873 -235.20873 -0.031983316 -0.018979751 -0.14363027 0.066660073 -235.20873 0 1257800 -235.20873 -235.20873 -0.020818007 0.1424645 -0.32068288 0.11576436 -235.20873 0 1257900 -235.20873 -235.20873 0.17520808 0.20561387 0.26556191 0.054448475 -235.20873 0 1258000 -235.20873 -235.20873 0.025932611 0.043037029 0.041759704 -0.0069988986 -235.20873 0 1258100 -235.20873 -235.20873 0.05279719 0.071793504 0.04898537 0.037612696 -235.20873 0 1258200 -235.20873 -235.20873 0.015061651 0.015728047 0.018057334 0.011399572 -235.20873 0 1258300 -235.20873 -235.20873 1.445354e-05 -1.1364496e-05 9.6039735e-05 -4.131462e-05 -235.20873 0 1258342 -235.20873 -235.20873 6.3826491e-05 -0.00020070433 -3.3512614e-05 0.00042569641 -235.20873 0 Loop time of 0.518989 on 1 procs for 886 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20437087 -235.208730434 -235.208730434 Force two-norm initial, final = 1.02573 1.02578e-06 Force max component initial, final = 0.896494 9.13544e-07 Final line search alpha, max atom move = 1 9.13544e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38208 | 0.38208 | 0.38208 | 0.0 | 73.62 Neigh | 0.031545 | 0.031545 | 0.031545 | 0.0 | 6.08 Comm | 0.015696 | 0.015696 | 0.015696 | 0.0 | 3.02 Output | 0.015811 | 0.015811 | 0.015811 | 0.0 | 3.05 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.14 Other | | 0.07311 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 134 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 : 1258342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258342 -235.21679 -235.21679 -98.436009 -78.842222 -51.501351 -164.96445 -235.21679 0 1258400 -235.21722 -235.21722 -6.0258891 -16.37092 -14.374699 12.667951 -235.21722 0 1258500 -235.21739 -235.21739 6.8697703 8.894741 8.5129482 3.2016217 -235.21739 0 1258600 -235.21744 -235.21744 -5.172016 -4.8050725 -4.8561307 -5.8548448 -235.21744 0 1258700 -235.21752 -235.21752 2.7260674 1.9225854 2.4626202 3.7929966 -235.21752 0 1258800 -235.21753 -235.21753 0.50909342 0.57199534 0.51275219 0.44253274 -235.21753 0 1258900 -235.21753 -235.21753 0.1477212 0.10087923 0.1557525 0.18653187 -235.21753 0 1259000 -235.21753 -235.21753 -0.011101312 -0.022354904 0.015244674 -0.026193707 -235.21753 0 1259100 -235.21753 -235.21753 -0.0020829976 -0.0088900268 -0.0019777371 0.0046187709 -235.21753 0 1259200 -235.21753 -235.21753 -0.0068510657 -0.0072175926 -0.0052498454 -0.0080857591 -235.21753 0 1259232 -235.21753 -235.21753 -0.00038919464 0.0012960618 5.1386603e-05 -0.0025150324 -235.21753 0 Loop time of 0.566523 on 1 procs for 890 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.216789814 -235.217533326 -235.217533326 Force two-norm initial, final = 0.411336 6.09454e-06 Force max component initial, final = 0.354216 5.40074e-06 Final line search alpha, max atom move = 1 5.40074e-06 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3254 | 0.3254 | 0.3254 | 0.0 | 57.44 Neigh | 0.13419 | 0.13419 | 0.13419 | 0.0 | 23.69 Comm | 0.025675 | 0.025675 | 0.025675 | 0.0 | 4.53 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.14 Other | | 0.08034 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 621 Dangerous builds = 569 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259232 -235.19122 -235.19122 274.56623 187.68578 179.75787 456.25505 -235.19122 0 1259300 -235.19619 -235.19619 -15.410822 -19.681909 -18.815639 -7.7349186 -235.19619 0 1259400 -235.19671 -235.19671 3.6868593 5.5716154 5.1993716 0.28959085 -235.19671 0 1259500 -235.19691 -235.19691 2.0436378 2.2062886 2.1746731 1.7499518 -235.19691 0 1259600 -235.19701 -235.19701 -1.2192824 -0.050907796 -2.4827043 -1.1242351 -235.19701 0 1259700 -235.19702 -235.19702 1.1824949 1.5224128 1.0052162 1.0198558 -235.19702 0 1259800 -235.19702 -235.19702 -0.086862278 -0.054704215 -0.08236106 -0.12352156 -235.19702 0 1259900 -235.19702 -235.19702 -0.010410726 -0.019867493 -0.020747668 0.0093829834 -235.19702 0 1260000 -235.19702 -235.19702 0.0079029408 -0.0016793762 0.010716834 0.014671365 -235.19702 0 1260100 -235.19702 -235.19702 0.0085481343 0.007604488 0.016300978 0.0017389363 -235.19702 0 1260200 -235.19702 -235.19702 0.0053613142 0.0088651533 0.0023980802 0.0048207091 -235.19702 0 1260300 -235.19702 -235.19702 8.3886301e-05 -0.00031274507 0.00036029901 0.00020410496 -235.19702 0 1260326 -235.19702 -235.19702 3.8128938e-06 0.00045907937 1.0863737e-05 -0.00045850442 -235.19702 0 Loop time of 0.960211 on 1 procs for 1094 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.191223284 -235.197021048 -235.197021048 Force two-norm initial, final = 1.1379 2.21666e-06 Force max component initial, final = 0.979523 9.85979e-07 Final line search alpha, max atom move = 0.5 4.9299e-07 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49301 | 0.49301 | 0.49301 | 0.0 | 51.34 Neigh | 0.28248 | 0.28248 | 0.28248 | 0.0 | 29.42 Comm | 0.068675 | 0.068675 | 0.068675 | 0.0 | 7.15 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.037161 | 0.037161 | 0.037161 | 0.0 | 3.87 Other | | 0.07867 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 544 Dangerous builds = 497 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260326 -235.18824 -235.18824 285.6534 226.76037 182.19244 448.00739 -235.18824 0 1260400 -235.19309 -235.19309 -24.074225 -24.33387 -23.577191 -24.311614 -235.19309 0 1260500 -235.19316 -235.19316 -0.19203263 -0.62306018 -1.3250709 1.3720332 -235.19316 0 1260600 -235.19317 -235.19317 0.016944694 0.20612829 -0.0042202122 -0.151074 -235.19317 0 1260700 -235.19317 -235.19317 -0.065799447 -0.065670196 -0.07390219 -0.057825956 -235.19317 0 1260751 -235.19317 -235.19317 -0.0009764166 -0.001002686 -0.0017428041 -0.00018375968 -235.19317 0 Loop time of 0.198252 on 1 procs for 425 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.188238402 -235.193165286 -235.193165286 Force two-norm initial, final = 1.15692 5.70982e-06 Force max component initial, final = 0.962263 3.74581e-06 Final line search alpha, max atom move = 1 3.74581e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1113 | 0.1113 | 0.1113 | 0.0 | 56.14 Neigh | 0.056408 | 0.056408 | 0.056408 | 0.0 | 28.45 Comm | 0.0086093 | 0.0086093 | 0.0086093 | 0.0 | 4.34 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.04 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.19 Other | | 0.02149 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 132 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 : 1260751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260751 -235.1936 -235.1936 188.12977 149.64823 147.92881 266.81228 -235.1936 0 1260800 -235.19441 -235.19441 -31.899995 -13.778595 -14.152153 -67.769236 -235.19441 0 1260900 -235.19466 -235.19466 -5.3414266 -5.1707217 -5.1634489 -5.6901091 -235.19466 0 1261000 -235.19477 -235.19477 -4.2751969 -1.5416115 -1.5344844 -9.7494946 -235.19477 0 1261100 -235.19477 -235.19477 -0.12955657 -0.22283071 -0.20565709 0.039818077 -235.19477 0 1261200 -235.19477 -235.19477 0.010366405 0.0049475821 0.061562756 -0.035411123 -235.19477 0 1261276 -235.19477 -235.19477 -4.7921008e-05 0.00011140079 -8.2918414e-05 -0.0001722454 -235.19477 0 Loop time of 0.260836 on 1 procs for 525 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 = -235.193597311 -235.194770811 -235.194770811 Force two-norm initial, final = 0.733493 1.9639e-06 Force max component initial, final = 0.573314 3.7013e-07 Final line search alpha, max atom move = 1 3.7013e-07 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1418 | 0.1418 | 0.1418 | 0.0 | 54.36 Neigh | 0.075767 | 0.075767 | 0.075767 | 0.0 | 29.05 Comm | 0.014663 | 0.014663 | 0.014663 | 0.0 | 5.62 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.19 Other | | 0.02804 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 349 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261276 -235.19532 -235.19532 141.22806 112.21042 112.06861 199.40515 -235.19532 0 1261300 -235.1956 -235.1956 -6.7561715 -19.331746 -18.761533 17.824765 -235.1956 0 1261400 -235.19581 -235.19581 8.3067162 11.333288 11.184276 2.4025844 -235.19581 0 1261500 -235.19586 -235.19586 -3.890405 -3.0955396 -3.1250806 -5.4505949 -235.19586 0 1261600 -235.19594 -235.19594 -0.55135516 -1.7207394 -1.6830846 1.7497584 -235.19594 0 1261700 -235.19594 -235.19594 0.016526549 0.13926448 -0.013033766 -0.076651069 -235.19594 0 1261800 -235.19594 -235.19594 -0.00083659534 0.13383295 -0.015111016 -0.12123172 -235.19594 0 1261900 -235.19594 -235.19594 0.00098991316 0.013541787 -0.0036676831 -0.0069043641 -235.19594 0 1262000 -235.19594 -235.19594 0.029613723 0.042116609 0.013994217 0.032730342 -235.19594 0 1262100 -235.19594 -235.19594 1.3694033e-05 -7.2799674e-05 -0.00011268283 0.0002265646 -235.19594 0 1262200 -235.19594 -235.19594 2.2692045e-07 3.226521e-06 -1.6908088e-06 -8.5495087e-07 -235.19594 0 1262219 -235.19594 -235.19594 3.9436144e-08 -9.9631442e-09 1.6467108e-08 1.1180447e-07 -235.19594 0 Loop time of 0.725501 on 1 procs for 943 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195323097 -235.195945 -235.195945 Force two-norm initial, final = 0.550009 6.62416e-10 Force max component initial, final = 0.428583 2.40311e-10 Final line search alpha, max atom move = 0.5 1.20155e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44722 | 0.44722 | 0.44722 | 0.0 | 61.64 Neigh | 0.13784 | 0.13784 | 0.13784 | 0.0 | 19.00 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 3.50 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.05 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.11 Other | | 0.1139 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 568 Dangerous builds = 542 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262219 -235.19626 -235.19626 86.906557 67.721177 68.941489 124.057 -235.19626 0 1262300 -235.19648 -235.19648 0.86426571 0.9155808 0.89441266 0.78280366 -235.19648 0 1262400 -235.19649 -235.19649 -0.26027516 -0.24098141 -0.2895448 -0.25029926 -235.19649 0 1262500 -235.19649 -235.19649 0.023158126 0.059453445 -0.011905617 0.021926551 -235.19649 0 1262600 -235.19649 -235.19649 0.038108789 0.030376349 0.13427197 -0.05032195 -235.19649 0 1262700 -235.19649 -235.19649 0.00064371031 -0.00098724599 -0.0049721587 0.0078905356 -235.19649 0 1262800 -235.19649 -235.19649 5.0210228e-07 -6.5525503e-07 7.7812645e-07 1.3834354e-06 -235.19649 0 1262900 -235.19649 -235.19649 -1.5353481e-08 -3.7041437e-08 1.4088631e-08 -2.3107636e-08 -235.19649 0 1262967 -235.19649 -235.19649 -1.1231524e-08 -1.0171571e-08 -7.1130919e-09 -1.6409909e-08 -235.19649 0 Loop time of 0.537006 on 1 procs for 748 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196260491 -235.196491669 -235.196491669 Force two-norm initial, final = 0.339534 4.61666e-11 Force max component initial, final = 0.266686 3.52769e-11 Final line search alpha, max atom move = 1 3.52769e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42403 | 0.42403 | 0.42403 | 0.0 | 78.96 Neigh | 0.034151 | 0.034151 | 0.034151 | 0.0 | 6.36 Comm | 0.012668 | 0.012668 | 0.012668 | 0.0 | 2.36 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.12 Other | | 0.06542 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 102 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 : 1262967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262967 -235.19659 -235.19659 39.83262 30.948785 31.184296 57.364781 -235.19659 0 1263000 -235.19664 -235.19664 -12.047762 -11.818784 -11.952252 -12.37225 -235.19664 0 1263100 -235.19664 -235.19664 -0.0059247775 -0.018639497 0.040001016 -0.039135851 -235.19664 0 1263200 -235.19664 -235.19664 -0.027736933 -0.036689217 -0.019466388 -0.027055193 -235.19664 0 1263300 -235.19664 -235.19664 -0.025864495 -0.031432011 -0.024080764 -0.022080709 -235.19664 0 1263400 -235.19664 -235.19664 -0.00033251721 -0.0016762425 0.0025371548 -0.0018584639 -235.19664 0 1263407 -235.19664 -235.19664 7.9827494e-05 -0.0026369129 -0.0015510489 0.0044274443 -235.19664 0 Loop time of 0.303393 on 1 procs for 440 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196593323 -235.196644373 -235.196644373 Force two-norm initial, final = 0.156094 1.15931e-05 Force max component initial, final = 0.123331 9.51879e-06 Final line search alpha, max atom move = 1 9.51879e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26433 | 0.26433 | 0.26433 | 0.0 | 87.13 Neigh | 0.010529 | 0.010529 | 0.010529 | 0.0 | 3.47 Comm | 0.0070159 | 0.0070159 | 0.0070159 | 0.0 | 2.31 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.14 Other | | 0.021 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 54 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263407 -235.19661 -235.19661 -7.3500671 -5.7457865 -5.7677552 -10.536659 -235.19661 0 1263500 -235.19662 -235.19662 0.10135965 0.048062737 0.16731751 0.088698689 -235.19662 0 1263590 -235.19662 -235.19662 0.0041314122 0.00090876624 -0.010071138 0.021556609 -235.19662 0 Loop time of 0.103375 on 1 procs for 183 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196614062 -235.196615778 -235.196615778 Force two-norm initial, final = 0.0287644 5.23836e-05 Force max component initial, final = 0.0226544 4.63478e-05 Final line search alpha, max atom move = 1 4.63478e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058509 | 0.058509 | 0.058509 | 0.0 | 56.60 Neigh | 0.0022171 | 0.0022171 | 0.0022171 | 0.0 | 2.14 Comm | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 2.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.14 Other | | 0.04002 | | | 38.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263590 -235.19631 -235.19631 -53.867853 -42.163696 -42.465029 -76.974835 -235.19631 0 1263600 -235.19633 -235.19633 -3.6727929 -8.4310536 -8.1486184 5.5612934 -235.19633 0 1263700 -235.19639 -235.19639 -14.542366 -12.467671 -12.539278 -18.620149 -235.19639 0 1263800 -235.1964 -235.1964 0.024875419 0.073376895 -0.020233192 0.021482555 -235.1964 0 1263900 -235.1964 -235.1964 -0.024633233 -0.032142527 -0.047262009 0.0055048361 -235.1964 0 1264000 -235.1964 -235.1964 -0.0017252765 -0.0022514647 -0.0019167889 -0.0010075759 -235.1964 0 1264100 -235.1964 -235.1964 -1.6215135e-07 0.00014223455 -9.1037471e-05 -5.1683532e-05 -235.1964 0 1264200 -235.1964 -235.1964 2.0336296e-06 6.921432e-06 1.1646639e-05 -1.2467182e-05 -235.1964 0 1264300 -235.1964 -235.1964 -5.2153987e-09 1.5581238e-06 2.4177576e-06 -3.9915276e-06 -235.1964 0 1264302 -235.1964 -235.1964 4.5566445e-09 -8.6573681e-08 -1.5236639e-07 2.5261e-07 -235.1964 0 Loop time of 0.501392 on 1 procs for 712 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.196305898 -235.196396263 -235.196396263 Force two-norm initial, final = 0.210576 2.74413e-09 Force max component initial, final = 0.165498 7.82739e-10 Final line search alpha, max atom move = 0.5 3.91369e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31942 | 0.31942 | 0.31942 | 0.0 | 63.71 Neigh | 0.11936 | 0.11936 | 0.11936 | 0.0 | 23.81 Comm | 0.014666 | 0.014666 | 0.014666 | 0.0 | 2.93 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.12 Other | | 0.04721 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 232 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264302 -235.19532 -235.19532 -104.33408 -83.470333 -83.600728 -145.93118 -235.19532 0 1264400 -235.19554 -235.19554 6.739708 9.5647799 9.3851935 1.2691505 -235.19554 0 1264500 -235.19559 -235.19559 -4.5476732 -3.1126139 -3.1732312 -7.3571743 -235.19559 0 1264600 -235.19564 -235.19564 -1.0897561 -1.182645 -1.3460322 -0.74059099 -235.19564 0 1264700 -235.19564 -235.19564 -0.030797822 -0.033898203 -0.096456337 0.037961075 -235.19564 0 1264800 -235.19564 -235.19564 -0.021594226 -0.047543788 -0.029470159 0.012231268 -235.19564 0 1264900 -235.19564 -235.19564 -0.019381756 -0.053500022 0.079810574 -0.08445582 -235.19564 0 1265000 -235.19564 -235.19564 -0.063703527 -0.063350399 -0.055736692 -0.072023489 -235.19564 0 1265100 -235.19564 -235.19564 0.040305002 -0.034492168 0.12416516 0.031242017 -235.19564 0 1265162 -235.19564 -235.19564 0.0067535165 0.015265475 -0.0038481155 0.00884319 -235.19564 0 Loop time of 0.639664 on 1 procs for 860 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195320753 -235.19564164 -235.19564164 Force two-norm initial, final = 0.405269 5.36788e-05 Force max component initial, final = 0.313736 3.28148e-05 Final line search alpha, max atom move = 1 3.28148e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40924 | 0.40924 | 0.40924 | 0.0 | 63.98 Neigh | 0.14876 | 0.14876 | 0.14876 | 0.0 | 23.26 Comm | 0.021228 | 0.021228 | 0.021228 | 0.0 | 3.32 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.12 Other | | 0.05955 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 483 Dangerous builds = 456 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265162 -235.19356 -235.19356 -158.2391 -129.51191 -127.00928 -218.19611 -235.19356 0 1265200 -235.1939 -235.1939 16.226683 22.591157 22.232998 3.8558933 -235.1939 0 1265300 -235.19413 -235.19413 -9.7275404 -9.0020643 -8.9991246 -11.181432 -235.19413 0 1265400 -235.19419 -235.19419 -2.2113047 -5.5522786 -5.4092625 4.3276269 -235.19419 0 1265500 -235.19427 -235.19427 -1.6932085 -0.39963962 -0.43126921 -4.2487168 -235.19427 0 1265600 -235.1943 -235.1943 3.0481943 4.1180981 1.8349485 3.1915363 -235.1943 0 1265700 -235.19431 -235.19431 0.052085684 0.053351291 -0.033331543 0.1362373 -235.19431 0 1265800 -235.19431 -235.19431 0.1439038 -0.052032342 0.18673658 0.29700715 -235.19431 0 1265900 -235.19431 -235.19431 -0.00015482082 0.0172822 0.0059310031 -0.023677666 -235.19431 0 1266000 -235.19431 -235.19431 0.00019033037 0.00022151525 0.00011631647 0.00023315939 -235.19431 0 1266086 -235.19431 -235.19431 9.1366942e-06 -3.8576124e-05 9.8133519e-05 -3.2147312e-05 -235.19431 0 Loop time of 0.937012 on 1 procs for 924 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193560713 -235.194307185 -235.194307185 Force two-norm initial, final = 0.612326 3.06131e-07 Force max component initial, final = 0.469035 2.10909e-07 Final line search alpha, max atom move = 1 2.10909e-07 Iterations, force evaluations = 924 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45679 | 0.45679 | 0.45679 | 0.0 | 48.75 Neigh | 0.32021 | 0.32021 | 0.32021 | 0.0 | 34.17 Comm | 0.06748 | 0.06748 | 0.06748 | 0.0 | 7.20 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.09 Other | | 0.09151 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 713 Dangerous builds = 687 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266086 -235.19156 -235.19156 -197.79017 -159.6147 -157.64488 -276.11092 -235.19156 0 1266100 -235.19189 -235.19189 24.13194 31.227521 30.731771 10.436529 -235.19189 0 1266200 -235.19252 -235.19252 -17.461666 -15.782529 -15.909136 -20.693333 -235.19252 0 1266300 -235.19271 -235.19271 -4.1352197 -10.301353 -9.6644839 7.5601781 -235.19271 0 1266400 -235.19279 -235.19279 5.931915 8.0512844 7.8339884 1.9104722 -235.19279 0 1266500 -235.19297 -235.19297 -5.4378902 -9.4548721 8.241564 -15.100362 -235.19297 0 1266600 -235.19299 -235.19299 -0.23241131 -0.21497794 0.020084096 -0.5023401 -235.19299 0 1266700 -235.19299 -235.19299 -0.13202863 -0.028424971 -0.14311943 -0.22454149 -235.19299 0 1266800 -235.19299 -235.19299 -0.43554546 -0.43486246 -0.3968096 -0.47496431 -235.19299 0 1266900 -235.19299 -235.19299 0.00067346466 -0.0024015183 0.0017901301 0.0026317821 -235.19299 0 1266939 -235.19299 -235.19299 0.0005582284 0.0008438682 -9.7069023e-05 0.00092788603 -235.19299 0 Loop time of 0.636532 on 1 procs for 853 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191558241 -235.192994875 -235.192994875 Force two-norm initial, final = 0.767699 3.56422e-06 Force max component initial, final = 0.593404 1.99412e-06 Final line search alpha, max atom move = 1 1.99412e-06 Iterations, force evaluations = 853 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32119 | 0.32119 | 0.32119 | 0.0 | 50.46 Neigh | 0.18894 | 0.18894 | 0.18894 | 0.0 | 29.68 Comm | 0.026767 | 0.026767 | 0.026767 | 0.0 | 4.21 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.11 Other | | 0.09879 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 784 Dangerous builds = 748 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266939 -235.19638 -235.19638 -268.49154 -212.98168 -178.00223 -414.4907 -235.19638 0 1267000 -235.19894 -235.19894 -20.619437 1.3500519 -2.9001341 -60.30823 -235.19894 0 1267100 -235.20033 -235.20033 24.089693 13.463928 15.633232 43.171919 -235.20033 0 1267200 -235.20083 -235.20083 -17.745061 -22.943387 -21.838992 -8.4528031 -235.20083 0 1267300 -235.20133 -235.20133 21.540204 8.9912448 13.53656 42.092808 -235.20133 0 1267400 -235.2016 -235.2016 -4.1446907 -4.0014942 -2.924746 -5.5078318 -235.2016 0 1267500 -235.20162 -235.20162 -1.1052435 -2.7862454 0.45297465 -0.98245979 -235.20162 0 1267600 -235.20162 -235.20162 0.12519873 0.19051613 -0.018814249 0.2038943 -235.20162 0 1267700 -235.20162 -235.20162 0.00011523191 0.0032028706 -0.0049664686 0.0021092937 -235.20162 0 1267800 -235.20162 -235.20162 9.881942e-08 -2.0327815e-06 -6.7306834e-08 2.3965465e-06 -235.20162 0 1267900 -235.20162 -235.20162 2.1798339e-07 5.8495181e-08 -1.5692883e-08 6.1114786e-07 -235.20162 0 1267933 -235.20162 -235.20162 -6.404423e-12 1.2997733e-10 2.8679229e-11 -1.7786983e-10 -235.20162 0 Loop time of 1.04361 on 1 procs for 994 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.196382536 -235.201623362 -235.201623362 Force two-norm initial, final = 1.07954 9.40752e-12 Force max component initial, final = 0.890546 2.76287e-12 Final line search alpha, max atom move = 0.5 1.38144e-12 Iterations, force evaluations = 994 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49351 | 0.49351 | 0.49351 | 0.0 | 47.29 Neigh | 0.33766 | 0.33766 | 0.33766 | 0.0 | 32.36 Comm | 0.05865 | 0.05865 | 0.05865 | 0.0 | 5.62 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.08 Other | | 0.1528 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 792 Dangerous builds = 699 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267933 -235.22138 -235.22138 -256.91545 -175.06626 -174.36646 -421.31362 -235.22138 0 1268000 -235.22412 -235.22412 -18.244767 1.7660213 -1.5622311 -54.938091 -235.22412 0 1268100 -235.22532 -235.22532 23.879318 14.272039 15.807105 41.55881 -235.22532 0 1268200 -235.22571 -235.22571 -16.360588 -21.140101 -20.296526 -7.6451388 -235.22571 0 1268300 -235.22613 -235.22613 2.9087567 2.3640405 2.4356272 3.9266024 -235.22613 0 1268400 -235.22634 -235.22634 -3.9863887 -0.95974652 -3.2498045 -7.749615 -235.22634 0 1268500 -235.22638 -235.22638 -0.6809028 -0.66714596 -0.8248183 -0.55074415 -235.22638 0 1268600 -235.22639 -235.22639 -0.12010802 -0.071059591 -0.27532082 -0.013943644 -235.22639 0 1268700 -235.22639 -235.22639 0.0032385732 0.029774138 0.031201521 -0.051259939 -235.22639 0 1268800 -235.22639 -235.22639 -0.0046673051 0.01360972 -0.010461385 -0.01715025 -235.22639 0 1268900 -235.22639 -235.22639 -0.078912293 -0.040105823 -0.079057841 -0.11757321 -235.22639 0 1269000 -235.22639 -235.22639 0.13223501 0.10704433 0.12675816 0.16290253 -235.22639 0 1269100 -235.22639 -235.22639 -5.2862296e-05 0.00084644525 0.00064396304 -0.0016489952 -235.22639 0 1269200 -235.22639 -235.22639 1.7792603e-05 2.1554082e-05 1.0868886e-05 2.095484e-05 -235.22639 0 1269219 -235.22639 -235.22639 1.1230944e-07 -3.7299557e-07 -1.1314378e-07 8.2306767e-07 -235.22639 0 Loop time of 0.84961 on 1 procs for 1286 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221384646 -235.22638543 -235.22638543 Force two-norm initial, final = 1.05755 5.69396e-09 Force max component initial, final = 0.904792 2.23911e-09 Final line search alpha, max atom move = 1 2.23911e-09 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52822 | 0.52822 | 0.52822 | 0.0 | 62.17 Neigh | 0.17468 | 0.17468 | 0.17468 | 0.0 | 20.56 Comm | 0.050603 | 0.050603 | 0.050603 | 0.0 | 5.96 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.13 Other | | 0.0948 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 788 Dangerous builds = 696 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269219 -235.25447 -235.25447 -204.71578 -116.95786 -154.94722 -342.24227 -235.25447 0 1269300 -235.25622 -235.25622 -30.491912 -37.977051 -37.616445 -15.882239 -235.25622 0 1269400 -235.25669 -235.25669 -6.3927214 0.39703938 0.14985761 -19.725061 -235.25669 0 1269500 -235.25686 -235.25686 9.5195143 5.2748641 5.3814959 17.902183 -235.25686 0 1269600 -235.2571 -235.2571 0.57367322 2.4401472 2.3881028 -3.1072304 -235.2571 0 1269700 -235.25723 -235.25723 -0.46671476 -0.35152311 -0.51588482 -0.53273636 -235.25723 0 1269800 -235.25723 -235.25723 2.5059746e-05 0.036322125 0.006834409 -0.043081355 -235.25723 0 1269900 -235.25723 -235.25723 -0.12574944 -0.1010731 -0.27480346 -0.0013717734 -235.25723 0 1270000 -235.25723 -235.25723 0.0036235807 -0.018897532 0.017645946 0.012122328 -235.25723 0 1270100 -235.25723 -235.25723 -0.0031031355 -0.003178209 -0.0024353807 -0.0036958169 -235.25723 0 1270144 -235.25723 -235.25723 -0.00014491611 -0.00022823198 -0.00011421919 -9.2297165e-05 -235.25723 0 Loop time of 0.629219 on 1 procs for 925 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.254474318 -235.257233704 -235.257233704 Force two-norm initial, final = 0.850996 7.37914e-07 Force max component initial, final = 0.734662 4.89639e-07 Final line search alpha, max atom move = 1 4.89639e-07 Iterations, force evaluations = 925 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31007 | 0.31007 | 0.31007 | 0.0 | 49.28 Neigh | 0.23833 | 0.23833 | 0.23833 | 0.0 | 37.88 Comm | 0.030307 | 0.030307 | 0.030307 | 0.0 | 4.82 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.13 Other | | 0.04954 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 824 Dangerous builds = 777 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270144 -235.28257 -235.28257 -181.47837 -103.00311 -150.51077 -290.92122 -235.28257 0 1270200 -235.28348 -235.28348 21.985989 30.284912 31.089608 4.5834468 -235.28348 0 1270300 -235.28393 -235.28393 -14.278245 -13.241417 -13.154704 -16.438614 -235.28393 0 1270400 -235.28409 -235.28409 -3.3949663 -8.3908935 -9.0010497 7.2070443 -235.28409 0 1270500 -235.28426 -235.28426 -2.7011071 -2.1844941 -2.1630164 -3.7558108 -235.28426 0 1270600 -235.28437 -235.28437 -0.95341667 -0.040401265 -0.40260885 -2.4172399 -235.28437 0 1270700 -235.28439 -235.28439 -0.25136477 -1.4336737 1.8003004 -1.120721 -235.28439 0 1270800 -235.2844 -235.2844 0.0094372545 -0.0036217991 0.032778175 -0.00084461266 -235.2844 0 1270900 -235.2844 -235.2844 0.023450714 0.015422231 0.01900825 0.035921662 -235.2844 0 1271000 -235.2844 -235.2844 0.0020478551 0.0044153604 0.0031755714 -0.0014473666 -235.2844 0 1271049 -235.2844 -235.2844 -0.0058269898 -0.0043961302 -0.0056332195 -0.0074516197 -235.2844 0 Loop time of 0.913587 on 1 procs for 905 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.282570812 -235.284395851 -235.284395851 Force two-norm initial, final = 0.741213 2.37034e-05 Force max component initial, final = 0.62429 1.5992e-05 Final line search alpha, max atom move = 1 1.5992e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40841 | 0.40841 | 0.40841 | 0.0 | 44.70 Neigh | 0.33848 | 0.33848 | 0.33848 | 0.0 | 37.05 Comm | 0.094717 | 0.094717 | 0.094717 | 0.0 | 10.37 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.09 Other | | 0.07098 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 783 Dangerous builds = 724 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271049 -235.3025 -235.3025 -165.1175 -95.048724 -140.81185 -259.49193 -235.3025 0 1271100 -235.3038 -235.3038 -9.4044292 -8.527099 -8.322817 -11.363372 -235.3038 0 1271200 -235.30385 -235.30385 -1.8504296 -4.7224046 -5.5297344 4.7008502 -235.30385 0 1271300 -235.30388 -235.30388 3.6807822 4.4452658 4.6833209 1.91376 -235.30388 0 1271400 -235.30402 -235.30402 -1.4731063 -2.1437362 -1.1584115 -1.1171713 -235.30402 0 1271500 -235.30404 -235.30404 0.15012664 0.32913375 0.12966749 -0.0084213342 -235.30404 0 1271600 -235.30404 -235.30404 -0.24314582 -0.38422524 -0.10323344 -0.24197879 -235.30404 0 1271700 -235.30404 -235.30404 -0.060873727 -0.015118268 -0.14276766 -0.024735249 -235.30404 0 1271800 -235.30404 -235.30404 0.0031669452 -0.0067721103 0.010734018 0.0055389276 -235.30404 0 1271900 -235.30404 -235.30404 0.00014576157 -0.00093385622 0.00034416678 0.0010269742 -235.30404 0 1271948 -235.30404 -235.30404 0.0064492385 0.0090570647 0.0050687953 0.0052218556 -235.30404 0 Loop time of 0.498607 on 1 procs for 899 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30249693 -235.304038872 -235.304038872 Force two-norm initial, final = 0.668859 2.50242e-05 Force max component initial, final = 0.556679 1.94191e-05 Final line search alpha, max atom move = 1 1.94191e-05 Iterations, force evaluations = 899 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31756 | 0.31756 | 0.31756 | 0.0 | 63.69 Neigh | 0.11353 | 0.11353 | 0.11353 | 0.0 | 22.77 Comm | 0.022646 | 0.022646 | 0.022646 | 0.0 | 4.54 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.15 Other | | 0.04399 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 550 Dangerous builds = 484 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271948 -235.31545 -235.31545 -159.41895 -88.677182 -131.34347 -258.23619 -235.31545 0 1272000 -235.31633 -235.31633 -13.875541 -29.248931 -36.326681 23.948989 -235.31633 0 1272100 -235.31702 -235.31702 17.719207 22.813812 25.480515 4.863295 -235.31702 0 1272200 -235.31733 -235.31733 -12.505616 -11.117573 -10.569156 -15.830121 -235.31733 0 1272300 -235.31748 -235.31748 4.0814538 2.3884841 1.5337831 8.3220942 -235.31748 0 1272400 -235.31789 -235.31789 -6.5118928 -4.7327656 -9.7648931 -5.0380198 -235.31789 0 1272500 -235.31794 -235.31794 -0.34882534 -0.79902935 -0.52988145 0.28243477 -235.31794 0 1272600 -235.31794 -235.31794 0.1140593 0.29324777 0.31127024 -0.26234012 -235.31794 0 1272700 -235.31794 -235.31794 -0.25036295 -0.34908911 -0.15097284 -0.25102689 -235.31794 0 1272800 -235.31794 -235.31794 0.0074490167 -0.02363171 0.062837531 -0.01685877 -235.31794 0 1272900 -235.31794 -235.31794 0.02847648 0.025354457 0.022314898 0.037760086 -235.31794 0 1273000 -235.31794 -235.31794 -0.0042775092 -0.0040776411 -0.0035837415 -0.0051711452 -235.31794 0 1273100 -235.31794 -235.31794 0.00045758722 0.00024072913 0.00033601022 0.00079602231 -235.31794 0 1273200 -235.31794 -235.31794 -1.1842806e-05 -1.0557738e-05 -1.1031737e-05 -1.3938942e-05 -235.31794 0 1273243 -235.31794 -235.31794 1.8107658e-06 -1.9140993e-06 -1.3985366e-06 8.7449332e-06 -235.31794 0 Loop time of 1.36235 on 1 procs for 1295 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315450872 -235.317944761 -235.317944761 Force two-norm initial, final = 0.654118 2.12551e-08 Force max component initial, final = 0.553822 1.87576e-08 Final line search alpha, max atom move = 1 1.87576e-08 Iterations, force evaluations = 1295 2589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75225 | 0.75225 | 0.75225 | 0.0 | 55.22 Neigh | 0.33421 | 0.33421 | 0.33421 | 0.0 | 24.53 Comm | 0.068719 | 0.068719 | 0.068719 | 0.0 | 5.04 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.09 Other | | 0.2057 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 768 Dangerous builds = 677 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273243 -235.33088 -235.33088 -187.79978 -89.263233 -146.57578 -327.56034 -235.33088 0 1273300 -235.33849 -235.33849 -48.461735 -48.55534 -49.564081 -47.265783 -235.33849 0 1273400 -235.33899 -235.33899 -0.69418886 -0.26402985 -0.76154065 -1.0569961 -235.33899 0 1273500 -235.33906 -235.33906 4.3330005 4.5525277 4.7158014 3.7306723 -235.33906 0 1273600 -235.33907 -235.33907 0.071093084 -0.049150251 0.21464342 0.047786086 -235.33907 0 1273700 -235.33907 -235.33907 0.015853145 0.11914685 -0.061162014 -0.010425399 -235.33907 0 1273800 -235.33907 -235.33907 0.0071626237 0.039197704 -0.01893136 0.0012215271 -235.33907 0 1273891 -235.33907 -235.33907 -0.0017225844 -0.0060038858 -0.0019981227 0.0028342553 -235.33907 0 Loop time of 0.608321 on 1 procs for 648 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33087759 -235.339071071 -235.339071071 Force two-norm initial, final = 0.802179 1.49073e-05 Force max component initial, final = 0.702218 1.28554e-05 Final line search alpha, max atom move = 1 1.28554e-05 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39027 | 0.39027 | 0.39027 | 0.0 | 64.16 Neigh | 0.11503 | 0.11503 | 0.11503 | 0.0 | 18.91 Comm | 0.035935 | 0.035935 | 0.035935 | 0.0 | 5.91 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.016284 | 0.016284 | 0.016284 | 0.0 | 2.68 Other | | 0.05066 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 248 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273891 -235.36561 -235.36561 -137.78147 -75.247126 -63.12267 -274.97463 -235.36561 0 1273900 -235.36939 -235.36939 -76.171368 -62.796667 -66.776797 -98.940639 -235.36939 0 1274000 -235.37006 -235.37006 -5.1623525 -0.31204606 5.4532357 -20.628247 -235.37006 0 1274100 -235.37016 -235.37016 4.5572927 3.215851 1.6593054 8.7967217 -235.37016 0 1274200 -235.37022 -235.37022 -5.1930793 -6.3543069 -7.8731071 -1.3518238 -235.37022 0 1274300 -235.37045 -235.37045 -1.238827 -0.14322067 0.83539552 -4.4086559 -235.37045 0 1274400 -235.37049 -235.37049 -0.85213806 -0.9136013 -0.88463943 -0.75817344 -235.37049 0 1274500 -235.3705 -235.3705 -0.18733193 0.17256637 -0.1792222 -0.55533995 -235.3705 0 1274600 -235.3705 -235.3705 -0.98466948 -1.3165362 -0.79686932 -0.84060292 -235.3705 0 1274700 -235.3705 -235.3705 0.073926056 0.13453762 0.11834779 -0.031107251 -235.3705 0 1274800 -235.3705 -235.3705 0.014663909 0.020708627 0.011399271 0.011883828 -235.3705 0 1274900 -235.3705 -235.3705 0.042305384 0.05986946 0.098032162 -0.030985468 -235.3705 0 1275000 -235.3705 -235.3705 -0.0030628136 -0.0039790829 -0.0018979584 -0.0033113994 -235.3705 0 1275078 -235.3705 -235.3705 7.388704e-05 8.6586624e-06 -0.00021919507 0.00043219752 -235.3705 0 Loop time of 1.26502 on 1 procs for 1187 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.365608436 -235.37050296 -235.37050296 Force two-norm initial, final = 0.638969 1.07135e-06 Force max component initial, final = 0.589067 9.26178e-07 Final line search alpha, max atom move = 1 9.26178e-07 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67504 | 0.67504 | 0.67504 | 0.0 | 53.36 Neigh | 0.3193 | 0.3193 | 0.3193 | 0.0 | 25.24 Comm | 0.10397 | 0.10397 | 0.10397 | 0.0 | 8.22 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.014702 | 0.014702 | 0.014702 | 0.0 | 1.16 Other | | 0.1518 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 714 Dangerous builds = 620 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275078 -235.39228 -235.39228 -10.371108 -6.1018539 37.557204 -62.568675 -235.39228 0 1275100 -235.39266 -235.39266 2.2654602 2.4378028 2.7531573 1.6054205 -235.39266 0 1275200 -235.39268 -235.39268 0.39407539 0.36544397 0.59216788 0.22461432 -235.39268 0 1275300 -235.39268 -235.39268 0.13887778 0.05959384 0.22265642 0.13438307 -235.39268 0 1275400 -235.39268 -235.39268 0.13319741 0.3498036 0.13852405 -0.088735409 -235.39268 0 1275500 -235.39268 -235.39268 0.00015523893 0.00026308971 0.00029072327 -8.8096199e-05 -235.39268 0 1275600 -235.39268 -235.39268 5.8639294e-05 4.2850477e-05 6.8783271e-05 6.4284136e-05 -235.39268 0 1275700 -235.39268 -235.39268 2.8558796e-06 -6.0390673e-06 3.528742e-06 1.1077964e-05 -235.39268 0 1275800 -235.39268 -235.39268 -1.2003929e-07 -9.6681618e-08 -1.332463e-07 -1.3018994e-07 -235.39268 0 1275881 -235.39268 -235.39268 2.9693421e-10 6.0838334e-10 -3.9686085e-10 6.7928013e-10 -235.39268 0 Loop time of 0.481067 on 1 procs for 803 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.392277771 -235.392678229 -235.392678229 Force two-norm initial, final = 0.163486 4.89987e-12 Force max component initial, final = 0.13399 1.6143e-12 Final line search alpha, max atom move = 1 1.6143e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38312 | 0.38312 | 0.38312 | 0.0 | 79.64 Neigh | 0.02318 | 0.02318 | 0.02318 | 0.0 | 4.82 Comm | 0.013076 | 0.013076 | 0.013076 | 0.0 | 2.72 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.15 Other | | 0.06082 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1275881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275881 -235.39845 -235.39845 87.52205 45.376584 96.758991 120.43058 -235.39845 0 1275900 -235.39867 -235.39867 -6.0499153 -3.3722254 -2.7545585 -12.022962 -235.39867 0 1276000 -235.39884 -235.39884 -0.050417631 0.13829487 0.29779418 -0.58734194 -235.39884 0 1276100 -235.39884 -235.39884 -0.66244712 -0.52568377 -0.66054145 -0.80111615 -235.39884 0 1276200 -235.39884 -235.39884 0.051259403 0.04716728 0.062772916 0.043838015 -235.39884 0 1276300 -235.39884 -235.39884 0.0017023204 -9.9498164e-05 0.0022662742 0.0029401851 -235.39884 0 1276400 -235.39884 -235.39884 2.3213709e-06 -9.0384783e-05 6.1832426e-05 3.551647e-05 -235.39884 0 1276500 -235.39884 -235.39884 1.4790062e-07 2.083634e-07 1.3217516e-07 1.0316331e-07 -235.39884 0 1276575 -235.39884 -235.39884 3.409214e-08 3.0733007e-08 3.3293602e-08 3.8249812e-08 -235.39884 0 Loop time of 0.300474 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 = -235.398448166 -235.398844432 -235.398844432 Force two-norm initial, final = 0.346858 1.29935e-10 Force max component initial, final = 0.257899 8.1914e-11 Final line search alpha, max atom move = 1 8.1914e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2091 | 0.2091 | 0.2091 | 0.0 | 69.59 Neigh | 0.035668 | 0.035668 | 0.035668 | 0.0 | 11.87 Comm | 0.014412 | 0.014412 | 0.014412 | 0.0 | 4.80 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.04 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.22 Other | | 0.04049 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 151 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 : 1276575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276575 -235.39218 -235.39218 159.66473 85.580557 124.86639 268.54725 -235.39218 0 1276600 -235.39465 -235.39465 -17.466068 -27.549268 -10.207616 -14.641321 -235.39465 0 1276700 -235.39484 -235.39484 1.7181476 2.1478534 1.2586402 1.7479492 -235.39484 0 1276800 -235.39486 -235.39486 -1.4546929 -1.632248 -1.0110177 -1.7208129 -235.39486 0 1276900 -235.39486 -235.39486 0.056979067 -0.16064629 0.11213537 0.21944812 -235.39486 0 1277000 -235.39486 -235.39486 0.052314932 0.029705597 0.022613563 0.10462564 -235.39486 0 1277100 -235.39486 -235.39486 0.020621903 0.04074455 0.0063937755 0.014727384 -235.39486 0 1277200 -235.39486 -235.39486 0.027445952 0.018369513 0.048591625 0.015376718 -235.39486 0 1277300 -235.39486 -235.39486 4.4756399e-05 1.5386558e-05 6.9611308e-05 4.927133e-05 -235.39486 0 1277378 -235.39486 -235.39486 1.8041306e-05 1.8539962e-05 1.8153858e-05 1.7430097e-05 -235.39486 0 Loop time of 0.687623 on 1 procs for 803 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.392179227 -235.394863086 -235.394863086 Force two-norm initial, final = 0.669105 7.05464e-08 Force max component initial, final = 0.575185 3.97315e-08 Final line search alpha, max atom move = 1 3.97315e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47361 | 0.47361 | 0.47361 | 0.0 | 68.88 Neigh | 0.088778 | 0.088778 | 0.088778 | 0.0 | 12.91 Comm | 0.032738 | 0.032738 | 0.032738 | 0.0 | 4.76 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.11 Other | | 0.09158 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 184 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 : 1277378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277378 -235.38515 -235.38515 179.23636 98.536012 131.5104 307.66268 -235.38515 0 1277400 -235.38808 -235.38808 -5.1792212 -15.266126 -20.389294 20.117757 -235.38808 0 1277500 -235.3884 -235.3884 -2.4193269 -3.7998653 -2.9654318 -0.49268346 -235.3884 0 1277600 -235.38842 -235.38842 -0.015349283 -1.2062571 -0.51610906 1.6763183 -235.38842 0 1277700 -235.38842 -235.38842 0.21245059 0.21087784 0.24837363 0.17810031 -235.38842 0 1277800 -235.38842 -235.38842 -0.013154996 0.007418937 -0.037983684 -0.00890024 -235.38842 0 1277900 -235.38842 -235.38842 -0.038578661 -0.0581857 -0.0018730778 -0.055677204 -235.38842 0 1277936 -235.38842 -235.38842 -0.0041336074 0.0022288054 -0.012060709 -0.0025689181 -235.38842 0 Loop time of 0.569651 on 1 procs for 558 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.385150977 -235.3884242 -235.3884242 Force two-norm initial, final = 0.757513 3.51744e-05 Force max component initial, final = 0.659169 2.5847e-05 Final line search alpha, max atom move = 1 2.5847e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3906 | 0.3906 | 0.3906 | 0.0 | 68.57 Neigh | 0.09531 | 0.09531 | 0.09531 | 0.0 | 16.73 Comm | 0.046926 | 0.046926 | 0.046926 | 0.0 | 8.24 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.03614 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 198 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277936 -235.37595 -235.37595 146.49529 67.482594 123.47674 248.52654 -235.37595 0 1278000 -235.37767 -235.37767 2.5389341 9.2090546 2.5153206 -4.107573 -235.37767 0 1278100 -235.3777 -235.3777 -0.11448399 -0.27897651 -0.47766293 0.41318747 -235.3777 0 1278200 -235.3777 -235.3777 -0.23389534 0.024000359 -0.68764943 -0.038036964 -235.3777 0 1278300 -235.3777 -235.3777 0.006135622 0.013915718 -0.016115364 0.020606512 -235.3777 0 1278400 -235.3777 -235.3777 -0.00019780256 -0.0010005882 -0.0010957353 0.0015029159 -235.3777 0 1278500 -235.3777 -235.3777 -2.9880815e-06 -0.00013799174 -0.0001751235 0.00030415099 -235.3777 0 1278600 -235.3777 -235.3777 9.5179989e-06 -5.7922325e-05 -9.2933473e-05 0.00017940979 -235.3777 0 1278700 -235.3777 -235.3777 -1.3498102e-05 -1.3584969e-05 -1.1268758e-05 -1.5640577e-05 -235.3777 0 1278719 -235.3777 -235.3777 4.4877761e-05 4.6516107e-05 4.017901e-05 4.7938165e-05 -235.3777 0 Loop time of 0.426835 on 1 procs for 783 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.375948735 -235.377703884 -235.377703884 Force two-norm initial, final = 0.619069 1.67148e-07 Force max component initial, final = 0.532654 1.02738e-07 Final line search alpha, max atom move = 1 1.02738e-07 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30614 | 0.30614 | 0.30614 | 0.0 | 71.72 Neigh | 0.051116 | 0.051116 | 0.051116 | 0.0 | 11.98 Comm | 0.013742 | 0.013742 | 0.013742 | 0.0 | 3.22 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.17 Other | | 0.05495 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278719 -235.35765 -235.35765 100.70612 19.82906 97.76662 184.52267 -235.35765 0 1278800 -235.3585 -235.3585 -1.4147566 -2.0764586 -1.9417927 -0.22601863 -235.3585 0 1278900 -235.35852 -235.35852 0.25548952 -0.35610635 0.10111608 1.0214588 -235.35852 0 1279000 -235.35852 -235.35852 -0.0055456045 0.13963301 -0.21938896 0.06311913 -235.35852 0 1279100 -235.35852 -235.35852 -0.12128538 -0.10151641 -0.11507404 -0.14726569 -235.35852 0 1279200 -235.35852 -235.35852 -0.02103637 -0.023418245 -0.0089395915 -0.030751274 -235.35852 0 1279300 -235.35852 -235.35852 -0.01093374 -0.020311484 -0.0027202797 -0.0097694552 -235.35852 0 1279400 -235.35852 -235.35852 -0.0017477503 -0.0038180054 0.0083522658 -0.0097775112 -235.35852 0 1279434 -235.35852 -235.35852 0.00049579002 -1.9149931e-05 -5.0365269e-05 0.0015568853 -235.35852 0 Loop time of 0.393982 on 1 procs for 715 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.357647178 -235.358523184 -235.358523184 Force two-norm initial, final = 0.454424 4.01198e-06 Force max component initial, final = 0.395588 3.33742e-06 Final line search alpha, max atom move = 1 3.33742e-06 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27007 | 0.27007 | 0.27007 | 0.0 | 68.55 Neigh | 0.029978 | 0.029978 | 0.029978 | 0.0 | 7.61 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 3.63 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.04 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.17 Other | | 0.07885 | | | 20.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 120 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 : 1279434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279434 -235.32968 -235.32968 62.888396 -23.472749 63.505697 148.63224 -235.32968 0 1279500 -235.33026 -235.33026 -6.5921739 -9.664041 -8.5795609 -1.5329199 -235.33026 0 1279600 -235.33034 -235.33034 0.64497672 1.7741183 0.50221606 -0.34140418 -235.33034 0 1279700 -235.33035 -235.33035 0.16130415 0.056531808 0.22027768 0.20710297 -235.33035 0 1279800 -235.33035 -235.33035 0.028693114 0.24402543 -0.038432217 -0.11951387 -235.33035 0 1279900 -235.33035 -235.33035 -0.056159028 -0.060349735 -0.058243594 -0.049883756 -235.33035 0 1280000 -235.33035 -235.33035 0.00056594406 0.00043511538 0.00059782359 0.00066489319 -235.33035 0 1280100 -235.33035 -235.33035 6.194505e-06 2.4294904e-05 -2.4794252e-05 1.9082863e-05 -235.33035 0 1280200 -235.33035 -235.33035 7.6888781e-07 -2.2560626e-06 -9.39105e-07 5.501831e-06 -235.33035 0 1280262 -235.33035 -235.33035 -1.6763077e-06 -2.3709114e-06 -1.1773674e-06 -1.4806444e-06 -235.33035 0 Loop time of 0.454506 on 1 procs for 828 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329682623 -235.330354392 -235.330354392 Force two-norm initial, final = 0.355136 6.58425e-09 Force max component initial, final = 0.318703 5.08641e-09 Final line search alpha, max atom move = 1 5.08641e-09 Iterations, force evaluations = 828 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32896 | 0.32896 | 0.32896 | 0.0 | 72.38 Neigh | 0.057118 | 0.057118 | 0.057118 | 0.0 | 12.57 Comm | 0.01853 | 0.01853 | 0.01853 | 0.0 | 4.08 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.17 Other | | 0.04896 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 226 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280262 -235.29738 -235.29738 67.99497 -11.060559 43.1679 171.87757 -235.29738 0 1280300 -235.29838 -235.29838 -5.0312577 -9.3267544 -6.3862426 0.61922376 -235.29838 0 1280400 -235.29844 -235.29844 -0.76006886 -0.79962836 0.013358814 -1.493937 -235.29844 0 1280500 -235.29844 -235.29844 -0.74355811 -0.74232536 -0.67487974 -0.81346924 -235.29844 0 1280600 -235.29844 -235.29844 -0.0062767834 -0.00367847 -0.0069383275 -0.0082135526 -235.29844 0 1280700 -235.29844 -235.29844 6.3961858e-05 7.6422011e-05 3.0079463e-05 8.5384099e-05 -235.29844 0 1280731 -235.29844 -235.29844 -1.9337769e-06 -2.214973e-06 -2.0450882e-06 -1.5412696e-06 -235.29844 0 Loop time of 0.410805 on 1 procs for 469 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.297376513 -235.298441685 -235.298441685 Force two-norm initial, final = 0.388263 2.39968e-08 Force max component initial, final = 0.368586 5.54932e-09 Final line search alpha, max atom move = 0.5 2.77466e-09 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28875 | 0.28875 | 0.28875 | 0.0 | 70.29 Neigh | 0.040734 | 0.040734 | 0.040734 | 0.0 | 9.92 Comm | 0.025096 | 0.025096 | 0.025096 | 0.0 | 6.11 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.11 Other | | 0.05568 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280731 -235.27029 -235.27029 108.41587 58.99208 34.921697 231.33383 -235.27029 0 1280800 -235.27259 -235.27259 -3.1623109 -3.0471749 -3.1778448 -3.261913 -235.27259 0 1280900 -235.27263 -235.27263 -0.42467532 -0.33767926 -0.7588454 -0.17750129 -235.27263 0 1281000 -235.27263 -235.27263 0.15343384 0.12017352 0.23222328 0.10790474 -235.27263 0 1281100 -235.27263 -235.27263 0.016208507 0.17800615 -0.011123916 -0.11825671 -235.27263 0 1281200 -235.27263 -235.27263 -0.0048202896 -0.00080620462 -0.00023635333 -0.013418311 -235.27263 0 1281300 -235.27263 -235.27263 -0.00033505192 -0.00015104236 0.00088384783 -0.0017379612 -235.27263 0 1281400 -235.27263 -235.27263 6.5606664e-06 1.9569947e-05 5.1366822e-05 -5.125477e-05 -235.27263 0 1281440 -235.27263 -235.27263 -1.1545746e-05 -1.8049908e-06 -2.5403042e-06 -3.0291943e-05 -235.27263 0 Loop time of 0.580577 on 1 procs for 709 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.270293881 -235.272630659 -235.272630659 Force two-norm initial, final = 0.528725 6.79312e-08 Force max component initial, final = 0.496147 6.49562e-08 Final line search alpha, max atom move = 1 6.49562e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38994 | 0.38994 | 0.38994 | 0.0 | 67.17 Neigh | 0.057901 | 0.057901 | 0.057901 | 0.0 | 9.97 Comm | 0.051199 | 0.051199 | 0.051199 | 0.0 | 8.82 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.12 Other | | 0.08066 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 114 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281440 -235.25985 -235.25985 126.06812 114.32574 25.3297 238.54893 -235.25985 0 1281500 -235.26231 -235.26231 -3.0800494 -5.7390792 -5.3125412 1.8114721 -235.26231 0 1281600 -235.26243 -235.26243 -1.9086169 -2.2120283 -3.1414995 -0.37232305 -235.26243 0 1281700 -235.26245 -235.26245 -0.039025246 -0.034482536 0.019772771 -0.10236597 -235.26245 0 1281800 -235.26245 -235.26245 -0.078320248 -0.094952155 -0.101429 -0.038579584 -235.26245 0 1281900 -235.26245 -235.26245 0.0022034401 0.0035671103 0.002843106 0.00020010414 -235.26245 0 1282000 -235.26245 -235.26245 0.00018230014 0.0023391823 -0.00050793183 -0.0012843501 -235.26245 0 1282100 -235.26245 -235.26245 0.0001309077 0.00022380358 0.00011308968 5.5829835e-05 -235.26245 0 1282200 -235.26245 -235.26245 6.1645007e-05 5.8079341e-05 5.0081201e-05 7.677448e-05 -235.26245 0 1282259 -235.26245 -235.26245 7.0093884e-07 3.2255321e-06 -1.2697597e-06 1.4704412e-07 -235.26245 0 Loop time of 0.695987 on 1 procs for 819 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.259846171 -235.262454466 -235.262454466 Force two-norm initial, final = 0.581276 7.70114e-09 Force max component initial, final = 0.511733 6.91758e-09 Final line search alpha, max atom move = 1 6.91758e-09 Iterations, force evaluations = 819 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46788 | 0.46788 | 0.46788 | 0.0 | 67.23 Neigh | 0.13766 | 0.13766 | 0.13766 | 0.0 | 19.78 Comm | 0.017212 | 0.017212 | 0.017212 | 0.0 | 2.47 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.11 Other | | 0.07235 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 238 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 : 1282259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282259 -235.26107 -235.26107 29.806549 16.813139 9.2587924 63.347717 -235.26107 0 1282300 -235.26122 -235.26122 0.35133982 0.23078923 0.25032729 0.57290293 -235.26122 0 1282400 -235.26122 -235.26122 -0.0277731 -0.052196692 -0.097284203 0.066161594 -235.26122 0 1282500 -235.26122 -235.26122 -0.025810426 -0.0057656493 -0.067893457 -0.0037721734 -235.26122 0 1282600 -235.26122 -235.26122 -0.12619105 -0.11429147 -0.11873568 -0.14554601 -235.26122 0 1282700 -235.26122 -235.26122 -0.00011242945 0.00023950658 8.2424911e-05 -0.00065921984 -235.26122 0 1282792 -235.26122 -235.26122 -0.00032116387 -0.00045332509 -1.8048804e-05 -0.00049211771 -235.26122 0 Loop time of 0.408 on 1 procs for 533 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.261071045 -235.261223334 -235.261223334 Force two-norm initial, final = 0.144905 1.43833e-06 Force max component initial, final = 0.135926 1.05587e-06 Final line search alpha, max atom move = 1 1.05587e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29863 | 0.29863 | 0.29863 | 0.0 | 73.19 Neigh | 0.0097651 | 0.0097651 | 0.0097651 | 0.0 | 2.39 Comm | 0.041794 | 0.041794 | 0.041794 | 0.0 | 10.24 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.12 Other | | 0.05723 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 50 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282792 -235.26097 -235.26097 4.1834158 0.20995189 1.9596708 10.380625 -235.26097 0 1282800 -235.26097 -235.26097 5.1760811 4.3299962 5.2035241 5.9947231 -235.26097 0 1282900 -235.26097 -235.26097 -0.015377316 -0.00098232042 -0.03350466 -0.011644967 -235.26097 0 1283000 -235.26097 -235.26097 -0.0080797505 -0.0023116911 -0.014372294 -0.0075552661 -235.26097 0 1283100 -235.26097 -235.26097 -0.0082274473 0.0010417634 -0.016079676 -0.0096444288 -235.26097 0 1283200 -235.26097 -235.26097 0.002524176 0.00030242476 0.0049711414 0.0022989618 -235.26097 0 1283300 -235.26097 -235.26097 4.2080019e-06 3.7231385e-06 4.1835988e-06 4.7172683e-06 -235.26097 0 1283351 -235.26097 -235.26097 -9.9153738e-06 -7.6330611e-06 -1.5318886e-05 -6.7941742e-06 -235.26097 0 Loop time of 0.41804 on 1 procs for 559 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.260969617 -235.2609735 -235.2609735 Force two-norm initial, final = 0.0231164 3.97683e-08 Force max component initial, final = 0.0222749 3.28718e-08 Final line search alpha, max atom move = 1 3.28718e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34022 | 0.34022 | 0.34022 | 0.0 | 81.38 Neigh | 0.0036745 | 0.0036745 | 0.0036745 | 0.0 | 0.88 Comm | 0.0254 | 0.0254 | 0.0254 | 0.0 | 6.08 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.13 Other | | 0.04808 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 16 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 : 1283351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283351 -235.26149 -235.26149 -8.8054557 -0.34819476 -4.0445933 -22.023579 -235.26149 0 1283400 -235.26151 -235.26151 -0.31713191 0.31263508 -0.30188914 -0.96214167 -235.26151 0 1283500 -235.26151 -235.26151 0.12748871 0.1254099 0.077649518 0.17940672 -235.26151 0 1283600 -235.26151 -235.26151 -0.0005330293 -0.0041515949 -0.010986434 0.013538941 -235.26151 0 1283687 -235.26151 -235.26151 0.0005158685 0.00039405962 0.00053961353 0.00061393235 -235.26151 0 Loop time of 0.230039 on 1 procs for 336 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.26149305 -235.261510869 -235.261510869 Force two-norm initial, final = 0.0489993 2.01362e-06 Force max component initial, final = 0.0472587 1.31744e-06 Final line search alpha, max atom move = 1 1.31744e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17383 | 0.17383 | 0.17383 | 0.0 | 75.57 Neigh | 0.01854 | 0.01854 | 0.01854 | 0.0 | 8.06 Comm | 0.0049298 | 0.0049298 | 0.0049298 | 0.0 | 2.14 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.11 Other | | 0.03242 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 18 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 : 1283687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283687 -235.26377 -235.26377 -53.15775 -42.256137 -11.141677 -106.07543 -235.26377 0 1283700 -235.26393 -235.26393 7.4263744 11.586068 11.100899 -0.40784446 -235.26393 0 1283800 -235.26421 -235.26421 -8.8769518 -8.0467782 -8.2169545 -10.367123 -235.26421 0 1283900 -235.26427 -235.26427 -1.5650898 -5.0964833 -4.1897024 4.5909163 -235.26427 0 1284000 -235.26432 -235.26432 -0.060982631 -0.18120933 -0.12927716 0.1275386 -235.26432 0 1284100 -235.26432 -235.26432 -0.16756621 -0.15521479 -0.45072226 0.10323841 -235.26432 0 1284200 -235.26432 -235.26432 -0.13976482 0.01168592 -0.08250693 -0.34847346 -235.26432 0 1284300 -235.26432 -235.26432 -0.021919413 -0.0083436478 -0.072096728 0.014682136 -235.26432 0 1284400 -235.26432 -235.26432 0.0049218984 0.012403339 0.0033822115 -0.0010198552 -235.26432 0 1284500 -235.26432 -235.26432 -0.00023275052 0.0019758815 -0.001541534 -0.0011325991 -235.26432 0 1284600 -235.26432 -235.26432 7.7766314e-05 8.3790432e-05 8.2746241e-05 6.6762269e-05 -235.26432 0 1284700 -235.26432 -235.26432 4.0435305e-07 -1.8390276e-07 -2.5060391e-07 1.6475658e-06 -235.26432 0 1284750 -235.26432 -235.26432 3.5687282e-09 1.7936745e-07 -2.1933361e-07 5.0672342e-08 -235.26432 0 Loop time of 0.965041 on 1 procs for 1063 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.2637663 -235.264324257 -235.264324257 Force two-norm initial, final = 0.251061 1.52579e-09 Force max component initial, final = 0.227616 4.70471e-10 Final line search alpha, max atom move = 0.5 2.35236e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62324 | 0.62324 | 0.62324 | 0.0 | 64.58 Neigh | 0.2126 | 0.2126 | 0.2126 | 0.0 | 22.03 Comm | 0.038254 | 0.038254 | 0.038254 | 0.0 | 3.96 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.10 Other | | 0.08978 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 483 Dangerous builds = 440 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284750 -235.27764 -235.27764 -122.77096 -107.31582 -21.305073 -239.692 -235.27764 0 1284800 -235.27953 -235.27953 -33.658049 -45.882749 -41.03205 -14.059349 -235.27953 0 1284900 -235.28025 -235.28025 -7.8193833 5.613597 0.31267233 -29.384419 -235.28025 0 1285000 -235.28039 -235.28039 5.2066022 3.2500058 4.046505 8.3232959 -235.28039 0 1285100 -235.28045 -235.28045 -4.5980229 -6.4459231 -5.6621484 -1.6859972 -235.28045 0 1285200 -235.2806 -235.2806 -6.2318227 -8.4658349 -3.4936925 -6.7359408 -235.2806 0 1285300 -235.28061 -235.28061 0.0045089557 0.048971188 0.022991255 -0.058435576 -235.28061 0 1285400 -235.28061 -235.28061 0.01155226 0.052733057 -0.011575265 -0.0065010125 -235.28061 0 1285500 -235.28061 -235.28061 -0.017397319 -0.02280236 -0.010380312 -0.019009285 -235.28061 0 1285600 -235.28061 -235.28061 -5.44669e-05 0.00067370635 -0.00025450993 -0.00058259712 -235.28061 0 1285700 -235.28061 -235.28061 -0.00054221236 -0.00074446193 -0.000552029 -0.00033014614 -235.28061 0 1285800 -235.28061 -235.28061 -9.8987947e-07 -1.4162739e-06 1.9496759e-06 -3.5030404e-06 -235.28061 0 1285900 -235.28061 -235.28061 1.360227e-06 1.5989047e-06 1.8770686e-06 6.0470758e-07 -235.28061 0 1285934 -235.28061 -235.28061 2.1020729e-07 -5.3641099e-07 1.1932874e-07 1.0477041e-06 -235.28061 0 Loop time of 1.00465 on 1 procs for 1184 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.277637642 -235.280606495 -235.280606495 Force two-norm initial, final = 0.576679 2.63066e-09 Force max component initial, final = 0.514273 2.24819e-09 Final line search alpha, max atom move = 1 2.24819e-09 Iterations, force evaluations = 1184 2367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57951 | 0.57951 | 0.57951 | 0.0 | 57.68 Neigh | 0.20916 | 0.20916 | 0.20916 | 0.0 | 20.82 Comm | 0.091686 | 0.091686 | 0.091686 | 0.0 | 9.13 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.11 Other | | 0.123 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 666 Dangerous builds = 589 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285934 -235.30813 -235.30813 -94.92429 -42.384423 -30.011154 -212.37729 -235.30813 0 1286000 -235.30953 -235.30953 -13.360973 8.5348541 0.49085932 -49.108631 -235.30953 0 1286100 -235.30983 -235.30983 7.5955724 5.1308648 6.024502 11.63135 -235.30983 0 1286200 -235.30989 -235.30989 -5.3514486 -7.0742125 -6.3570344 -2.6230988 -235.30989 0 1286300 -235.31 -235.31 1.2129589 1.3748037 1.1533836 1.1106895 -235.31 0 1286400 -235.31001 -235.31001 0.0001775437 0.075614314 0.0070638842 -0.082145567 -235.31001 0 1286500 -235.31001 -235.31001 -0.12259884 -0.16572627 -0.10569045 -0.096379807 -235.31001 0 1286600 -235.31001 -235.31001 -0.057588791 -0.085383038 -0.059134364 -0.028248972 -235.31001 0 1286700 -235.31001 -235.31001 -0.0046334567 -0.042003242 -0.019104555 0.047207426 -235.31001 0 1286799 -235.31001 -235.31001 0.00015796336 0.0061131111 -0.0022894477 -0.0033497734 -235.31001 0 Loop time of 0.984394 on 1 procs for 865 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30812987 -235.310012298 -235.310012298 Force two-norm initial, final = 0.479236 1.58649e-05 Force max component initial, final = 0.455547 1.31109e-05 Final line search alpha, max atom move = 1 1.31109e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61168 | 0.61168 | 0.61168 | 0.0 | 62.14 Neigh | 0.26123 | 0.26123 | 0.26123 | 0.0 | 26.54 Comm | 0.042816 | 0.042816 | 0.042816 | 0.0 | 4.35 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.09 Other | | 0.06762 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 537 Dangerous builds = 472 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286799 -235.34068 -235.34068 -59.764492 17.799493 -43.293927 -153.79904 -235.34068 0 1286800 -235.34073 -235.34073 39.378762 100.96542 50.477609 -33.306737 -235.34073 0 1286900 -235.34143 -235.34143 -4.521548 -4.2839818 -4.3082022 -4.97246 -235.34143 0 1287000 -235.34151 -235.34151 -0.69488812 -2.4446764 1.8091593 -1.4491473 -235.34151 0 1287100 -235.34151 -235.34151 0.10783532 0.037191231 0.14504975 0.14126498 -235.34151 0 1287200 -235.34151 -235.34151 -0.10026018 -0.035127356 -0.1559817 -0.10967149 -235.34151 0 1287300 -235.34151 -235.34151 -0.046802553 -0.091136188 -0.0038914568 -0.045380016 -235.34151 0 1287400 -235.34151 -235.34151 -0.039042236 0.01670079 -0.088434414 -0.045393084 -235.34151 0 1287500 -235.34151 -235.34151 -0.038291494 -0.067565211 -0.009488223 -0.037821048 -235.34151 0 1287600 -235.34151 -235.34151 -0.00019150849 -0.00029345654 8.5809878e-05 -0.0003668788 -235.34151 0 1287700 -235.34151 -235.34151 -0.001570437 -0.0015581305 -0.0017908859 -0.0013622945 -235.34151 0 1287800 -235.34151 -235.34151 -2.4629303e-05 -0.00013390022 -2.8239582e-05 8.8251897e-05 -235.34151 0 1287835 -235.34151 -235.34151 5.8356574e-07 -4.2593082e-08 2.1140645e-05 -1.9347355e-05 -235.34151 0 Loop time of 0.988124 on 1 procs for 1036 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.34068173 -235.341514476 -235.341514476 Force two-norm initial, final = 0.351093 6.20546e-08 Force max component initial, final = 0.329839 4.53387e-08 Final line search alpha, max atom move = 1 4.53387e-08 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65716 | 0.65716 | 0.65716 | 0.0 | 66.51 Neigh | 0.14755 | 0.14755 | 0.14755 | 0.0 | 14.93 Comm | 0.047423 | 0.047423 | 0.047423 | 0.0 | 4.80 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.11 Other | | 0.1347 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 272 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287835 -235.36605 -235.36605 -70.604934 7.7491538 -71.960924 -147.60303 -235.36605 0 1287900 -235.36667 -235.36667 3.116628 0.080826284 5.7919781 3.4770798 -235.36667 0 1288000 -235.36669 -235.36669 0.47728072 0.15318251 0.14959314 1.1290665 -235.36669 0 1288100 -235.36669 -235.36669 0.092853168 0.059801006 0.11635018 0.10240832 -235.36669 0 1288200 -235.36669 -235.36669 0.0092705086 0.033679522 -0.045099606 0.03923161 -235.36669 0 1288300 -235.36669 -235.36669 0.0033961553 -0.0183143 0.0043260934 0.024176673 -235.36669 0 1288400 -235.36669 -235.36669 0.0080530768 0.011702312 0.01278994 -0.00033302152 -235.36669 0 1288469 -235.36669 -235.36669 -0.00093438521 -0.0012164035 0.00038469809 -0.0019714502 -235.36669 0 Loop time of 0.371118 on 1 procs for 634 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.366045922 -235.366691914 -235.366691914 Force two-norm initial, final = 0.356671 7.84667e-06 Force max component initial, final = 0.316519 4.2282e-06 Final line search alpha, max atom move = 1 4.2282e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26834 | 0.26834 | 0.26834 | 0.0 | 72.30 Neigh | 0.044694 | 0.044694 | 0.044694 | 0.0 | 12.04 Comm | 0.014585 | 0.014585 | 0.014585 | 0.0 | 3.93 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.18 Other | | 0.04272 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288469 -235.38144 -235.38144 -111.90752 -40.768099 -107.03341 -187.92105 -235.38144 0 1288500 -235.38228 -235.38228 -1.5105587 -5.5750994 -8.9601012 10.003524 -235.38228 0 1288600 -235.38242 -235.38242 1.1404465 -1.7301078 5.5009653 -0.34951813 -235.38242 0 1288700 -235.38243 -235.38243 0.0050583081 -0.026159503 0.050133128 -0.0087987002 -235.38243 0 1288800 -235.38243 -235.38243 -0.036709484 0.015038327 -0.094436085 -0.030730694 -235.38243 0 1288900 -235.38243 -235.38243 0.0233244 0.021707341 0.018881056 0.029384803 -235.38243 0 1289000 -235.38243 -235.38243 0.0074826188 0.0051037553 0.009954305 0.0073897961 -235.38243 0 1289073 -235.38243 -235.38243 -0.0013236437 -0.00069922334 -0.0043563133 0.0010846056 -235.38243 0 Loop time of 0.285352 on 1 procs for 604 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381435425 -235.382433535 -235.382433535 Force two-norm initial, final = 0.476011 1.01334e-05 Force max component initial, final = 0.402925 9.34087e-06 Final line search alpha, max atom move = 1 9.34087e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19905 | 0.19905 | 0.19905 | 0.0 | 69.76 Neigh | 0.032397 | 0.032397 | 0.032397 | 0.0 | 11.35 Comm | 0.013463 | 0.013463 | 0.013463 | 0.0 | 4.72 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.06 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.23 Other | | 0.03963 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 120 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289073 -235.38913 -235.38913 -144.52407 -77.131769 -122.37843 -234.06202 -235.38913 0 1289100 -235.38981 -235.38981 -40.955669 -51.262717 -52.695465 -18.908823 -235.38981 0 1289200 -235.39054 -235.39054 -7.8701289 -0.35714542 0.88465178 -24.137893 -235.39054 0 1289300 -235.39073 -235.39073 11.490383 7.7337899 7.0795179 19.65784 -235.39073 0 1289400 -235.39081 -235.39081 -7.5666226 -9.8040837 -10.164519 -2.7312649 -235.39081 0 1289500 -235.39103 -235.39103 -2.2802833 -3.2291913 -3.0272167 -0.58444206 -235.39103 0 1289600 -235.39104 -235.39104 0.11149516 0.49170162 0.014130561 -0.1713467 -235.39104 0 1289700 -235.39104 -235.39104 -0.075333046 0.058687396 -0.33886386 0.054177326 -235.39104 0 1289800 -235.39104 -235.39104 0.035909995 0.028566104 0.028889391 0.050274491 -235.39104 0 1289900 -235.39104 -235.39104 0.011491011 0.007976753 0.010467829 0.016028452 -235.39104 0 1289969 -235.39104 -235.39104 -0.00014596171 0.00048918103 -0.00037127135 -0.0005557948 -235.39104 0 Loop time of 0.983632 on 1 procs for 896 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.389133792 -235.391040425 -235.391040425 Force two-norm initial, final = 0.595697 1.98827e-06 Force max component initial, final = 0.501745 1.19151e-06 Final line search alpha, max atom move = 1 1.19151e-06 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49916 | 0.49916 | 0.49916 | 0.0 | 50.75 Neigh | 0.30201 | 0.30201 | 0.30201 | 0.0 | 30.70 Comm | 0.057193 | 0.057193 | 0.057193 | 0.0 | 5.81 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.10 Other | | 0.1241 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 747 Dangerous builds = 705 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289969 -235.39376 -235.39376 -160.4141 -95.297207 -119.31274 -266.63237 -235.39376 0 1290000 -235.39532 -235.39532 -26.194377 -17.491421 -15.132583 -45.959128 -235.39532 0 1290100 -235.39676 -235.39676 2.5369103 -1.1025965 -1.520512 10.233839 -235.39676 0 1290200 -235.39682 -235.39682 -1.2284648 -2.3673416 -2.0476305 0.72957773 -235.39682 0 1290300 -235.39682 -235.39682 -0.070041944 -0.22046507 0.34955701 -0.33921777 -235.39682 0 1290400 -235.39682 -235.39682 0.085430084 0.06191984 0.093856217 0.10051419 -235.39682 0 1290500 -235.39682 -235.39682 -0.090853428 -0.11414663 -0.068703396 -0.089710254 -235.39682 0 1290600 -235.39682 -235.39682 6.361027e-05 -0.0011545102 5.1070494e-05 0.0012942705 -235.39682 0 1290700 -235.39682 -235.39682 1.0750802e-05 -0.0004599859 0.00020148034 0.00029075797 -235.39682 0 1290800 -235.39682 -235.39682 6.68509e-05 8.0094712e-05 1.0649515e-05 0.00010980847 -235.39682 0 1290900 -235.39682 -235.39682 0.00079199112 0.0010369424 0.0004808534 0.00085817754 -235.39682 0 1290938 -235.39682 -235.39682 0.00018141476 0.0001952531 0.00015263303 0.00019635816 -235.39682 0 Loop time of 0.921176 on 1 procs for 969 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.393758732 -235.396823687 -235.396823687 Force two-norm initial, final = 0.666533 6.83486e-07 Force max component initial, final = 0.57139 4.20857e-07 Final line search alpha, max atom move = 1 4.20857e-07 Iterations, force evaluations = 969 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66798 | 0.66798 | 0.66798 | 0.0 | 72.51 Neigh | 0.10876 | 0.10876 | 0.10876 | 0.0 | 11.81 Comm | 0.050228 | 0.050228 | 0.050228 | 0.0 | 5.45 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.11 Other | | 0.09298 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 212 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290938 -235.39658 -235.39658 -129.00935 -71.546234 -105.64381 -209.83802 -235.39658 0 1291000 -235.3976 -235.3976 26.691107 33.294222 37.435005 9.3440941 -235.3976 0 1291100 -235.39799 -235.39799 -8.872505 -7.6820711 -6.9641737 -11.97127 -235.39799 0 1291200 -235.39808 -235.39808 -2.2466829 -5.5629902 -7.8275333 6.6504748 -235.39808 0 1291300 -235.39819 -235.39819 4.080884 -0.20335515 -3.1758106 15.621818 -235.39819 0 1291400 -235.39827 -235.39827 -0.31210881 -0.3353969 -0.55539529 -0.045534237 -235.39827 0 1291500 -235.39827 -235.39827 0.0027611732 0.23904732 -0.60715879 0.37639499 -235.39827 0 1291600 -235.39827 -235.39827 0.0056668494 -0.023476568 -0.0069284614 0.047405578 -235.39827 0 1291700 -235.39827 -235.39827 0.013818812 0.008195768 0.017480955 0.015779711 -235.39827 0 1291714 -235.39827 -235.39827 0.0016325402 0.0022852957 0.0012043329 0.001407992 -235.39827 0 Loop time of 0.956066 on 1 procs for 776 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.396582209 -235.39827335 -235.39827335 Force two-norm initial, final = 0.532282 7.2451e-06 Force max component initial, final = 0.449521 4.89311e-06 Final line search alpha, max atom move = 1 4.89311e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52896 | 0.52896 | 0.52896 | 0.0 | 55.33 Neigh | 0.30744 | 0.30744 | 0.30744 | 0.0 | 32.16 Comm | 0.055547 | 0.055547 | 0.055547 | 0.0 | 5.81 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.08 Other | | 0.06321 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 666 Dangerous builds = 587 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291714 -235.3863 -235.3863 -52.381144 -26.590455 -76.372002 -54.180975 -235.3863 0 1291800 -235.38637 -235.38637 0.72392949 -0.89260539 1.2245846 1.8398093 -235.38637 0 1291900 -235.38637 -235.38637 0.28345376 -0.04249216 0.2568995 0.63595394 -235.38637 0 1292000 -235.38637 -235.38637 0.19258557 0.26491099 0.37462481 -0.061779103 -235.38637 0 1292100 -235.38637 -235.38637 0.24720595 0.1885897 0.28467201 0.26835614 -235.38637 0 1292200 -235.38637 -235.38637 0.05397765 0.056658556 0.062879926 0.042394466 -235.38637 0 1292287 -235.38637 -235.38637 -0.000218547 -0.0014432833 -0.001229187 0.0020168293 -235.38637 0 Loop time of 0.374143 on 1 procs for 573 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.386300607 -235.38636941 -235.38636941 Force two-norm initial, final = 0.208707 6.92691e-06 Force max component initial, final = 0.163563 4.3189e-06 Final line search alpha, max atom move = 1 4.3189e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2906 | 0.2906 | 0.2906 | 0.0 | 77.67 Neigh | 0.0063767 | 0.0063767 | 0.0063767 | 0.0 | 1.70 Comm | 0.020716 | 0.020716 | 0.020716 | 0.0 | 5.54 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.14 Other | | 0.05583 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1292287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292287 -235.35794 -235.35794 41.41335 15.6705 -17.702973 126.27252 -235.35794 0 1292300 -235.35888 -235.35888 12.691981 8.9488784 9.936057 19.191008 -235.35888 0 1292400 -235.359 -235.359 -4.4478157 -5.4211365 -6.7995067 -1.1228041 -235.359 0 1292500 -235.35908 -235.35908 -0.10084474 -1.2111742 1.2882391 -0.37959915 -235.35908 0 1292600 -235.35909 -235.35909 0.10175398 0.26068987 -0.082002408 0.12657447 -235.35909 0 1292700 -235.35909 -235.35909 0.0051284295 0.0065253067 0.0048741061 0.0039858758 -235.35909 0 1292800 -235.35909 -235.35909 -1.9686041e-05 -4.5998302e-05 -0.00010020105 8.714123e-05 -235.35909 0 1292900 -235.35909 -235.35909 4.1991183e-05 4.2001589e-05 -1.0152975e-05 9.4124936e-05 -235.35909 0 1293000 -235.35909 -235.35909 -2.6761911e-09 -8.1617311e-08 -1.1235932e-07 1.8594806e-07 -235.35909 0 1293011 -235.35909 -235.35909 -2.0001865e-08 3.0138122e-08 -6.9479881e-08 -2.0663835e-08 -235.35909 0 Loop time of 0.573127 on 1 procs for 724 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.35793706 -235.359088155 -235.359088155 Force two-norm initial, final = 0.284824 6.98678e-10 Force max component initial, final = 0.270403 3.01548e-10 Final line search alpha, max atom move = 0.5 1.50774e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33879 | 0.33879 | 0.33879 | 0.0 | 59.11 Neigh | 0.1291 | 0.1291 | 0.1291 | 0.0 | 22.53 Comm | 0.034214 | 0.034214 | 0.034214 | 0.0 | 5.97 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.12 Other | | 0.07021 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 296 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293011 -235.32206 -235.32206 181.54095 96.728362 95.039576 352.85491 -235.32206 0 1293100 -235.3294 -235.3294 17.75904 19.561101 -2.6055939 36.321614 -235.3294 0 1293200 -235.32951 -235.32951 0.31493305 0.46223278 0.47091107 0.011655293 -235.32951 0 1293300 -235.32951 -235.32951 0.38564836 0.41651492 0.34437495 0.3960552 -235.32951 0 1293400 -235.32951 -235.32951 -0.50528804 -0.30486407 -0.58838973 -0.62261031 -235.32951 0 1293500 -235.32951 -235.32951 -0.34211597 -0.55053917 -0.19679603 -0.27901272 -235.32951 0 1293600 -235.32951 -235.32951 -0.48472791 -0.65363585 -0.38179819 -0.4187497 -235.32951 0 1293700 -235.32951 -235.32951 -0.00034260418 -0.0015834652 0.00024092797 0.00031472472 -235.32951 0 1293800 -235.32951 -235.32951 -6.5360155e-05 -5.8825122e-05 -8.7222716e-05 -5.0032625e-05 -235.32951 0 1293820 -235.32951 -235.32951 -3.0223639e-06 4.732208e-06 -7.4796887e-06 -6.319611e-06 -235.32951 0 Loop time of 0.454522 on 1 procs for 809 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322061955 -235.329509193 -235.329509193 Force two-norm initial, final = 0.825176 7.27025e-08 Force max component initial, final = 0.755688 1.65877e-08 Final line search alpha, max atom move = 1 1.65877e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3264 | 0.3264 | 0.3264 | 0.0 | 71.81 Neigh | 0.03657 | 0.03657 | 0.03657 | 0.0 | 8.05 Comm | 0.015324 | 0.015324 | 0.015324 | 0.0 | 3.37 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.16 Other | | 0.07537 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 190 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 : 1293820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293820 -235.30405 -235.30405 250.63014 132.91911 177.45157 441.51975 -235.30405 0 1293900 -235.31276 -235.31276 -3.1385622 -1.1268717 -0.29212183 -7.9966931 -235.31276 0 1294000 -235.31295 -235.31295 -0.085076875 -0.21256718 0.030466128 -0.073129573 -235.31295 0 1294100 -235.31296 -235.31296 0.6315449 0.67325456 0.67006191 0.55131823 -235.31296 0 1294200 -235.31296 -235.31296 0.068330483 -0.0066308486 0.0087562367 0.20286606 -235.31296 0 1294300 -235.31296 -235.31296 0.048060219 0.041049515 0.059032255 0.044098887 -235.31296 0 1294400 -235.31296 -235.31296 -0.0037459453 0.047174393 -0.049026316 -0.0093859128 -235.31296 0 1294500 -235.31296 -235.31296 0.035216707 0.03729684 0.058949499 0.0094037818 -235.31296 0 1294600 -235.31296 -235.31296 -1.3916154e-05 -0.00039987965 0.00049799776 -0.00013986657 -235.31296 0 1294623 -235.31296 -235.31296 -7.1570257e-06 -7.5443197e-05 -4.9339596e-05 0.00010331172 -235.31296 0 Loop time of 0.69075 on 1 procs for 803 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.304047086 -235.312958773 -235.312958773 Force two-norm initial, final = 1.07324 1.42076e-06 Force max component initial, final = 0.94611 2.81307e-07 Final line search alpha, max atom move = 0.5 1.40654e-07 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49245 | 0.49245 | 0.49245 | 0.0 | 71.29 Neigh | 0.085176 | 0.085176 | 0.085176 | 0.0 | 12.33 Comm | 0.033452 | 0.033452 | 0.033452 | 0.0 | 4.84 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.10 Other | | 0.07879 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 216 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294623 -235.29544 -235.29544 182.26391 103.74989 139.84232 303.19952 -235.29544 0 1294700 -235.29739 -235.29739 -3.0243924 0.81771377 1.7033417 -11.594233 -235.29739 0 1294800 -235.29747 -235.29747 6.3418656 3.9778456 3.44682 11.600931 -235.29747 0 1294900 -235.29752 -235.29752 -6.6918537 -8.87616 -9.4022816 -1.7971196 -235.29752 0 1295000 -235.29769 -235.29769 -0.8070419 0.0032211855 2.6113127 -5.0356596 -235.29769 0 1295100 -235.29773 -235.29773 0.6975467 0.93701002 0.65312399 0.50250608 -235.29773 0 1295200 -235.29773 -235.29773 0.050498689 0.094244368 0.055119485 0.002132216 -235.29773 0 1295300 -235.29773 -235.29773 -0.11286997 -0.10930139 -0.054178695 -0.17512983 -235.29773 0 1295400 -235.29773 -235.29773 -0.0015442266 0.011827912 0.012408219 -0.028868811 -235.29773 0 1295457 -235.29773 -235.29773 0.012956898 0.0084707836 0.016181041 0.01421887 -235.29773 0 Loop time of 0.964042 on 1 procs for 834 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.295436784 -235.297734605 -235.297734605 Force two-norm initial, final = 0.755732 4.98702e-05 Force max component initial, final = 0.650113 3.47015e-05 Final line search alpha, max atom move = 1 3.47015e-05 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51489 | 0.51489 | 0.51489 | 0.0 | 53.41 Neigh | 0.28236 | 0.28236 | 0.28236 | 0.0 | 29.29 Comm | 0.043578 | 0.043578 | 0.043578 | 0.0 | 4.52 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.016891 | 0.016891 | 0.016891 | 0.0 | 1.75 Other | | 0.1062 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 722 Dangerous builds = 681 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295457 -235.27347 -235.27347 176.36988 96.984687 141.9656 290.15935 -235.27347 0 1295500 -235.27512 -235.27512 -22.047068 -19.283198 -3.1403684 -43.717636 -235.27512 0 1295600 -235.27523 -235.27523 -0.18359415 1.8409781 0.17786452 -2.569625 -235.27523 0 1295700 -235.27524 -235.27524 0.1557659 0.38727009 0.19036213 -0.11033452 -235.27524 0 1295800 -235.27524 -235.27524 0.27574231 0.53770718 -0.070387121 0.35990687 -235.27524 0 1295900 -235.27524 -235.27524 0.021429319 0.024727803 0.030301449 0.0092587049 -235.27524 0 1296000 -235.27524 -235.27524 -0.047070085 -0.044510875 -0.049678753 -0.047020626 -235.27524 0 1296100 -235.27524 -235.27524 0.042472742 0.0047826139 0.079982999 0.042652611 -235.27524 0 1296200 -235.27524 -235.27524 -0.012254277 0.037689774 0.0660236 -0.14047621 -235.27524 0 1296300 -235.27524 -235.27524 -0.001315199 0.0051071447 -0.013281447 0.0042287047 -235.27524 0 1296400 -235.27524 -235.27524 -0.011913113 -0.011766337 -0.0070880762 -0.016884926 -235.27524 0 1296500 -235.27524 -235.27524 -4.0874702e-05 -0.00020473515 0.00027121713 -0.00018910609 -235.27524 0 1296600 -235.27524 -235.27524 0.00012878718 0.00011204444 0.00010841041 0.00016590668 -235.27524 0 1296700 -235.27524 -235.27524 -4.34774e-05 -4.9024291e-05 -4.9028791e-05 -3.2379118e-05 -235.27524 0 1296800 -235.27524 -235.27524 1.3781341e-05 2.0980774e-05 2.2012108e-05 -1.6488578e-06 -235.27524 0 1296900 -235.27524 -235.27524 -1.0364444e-05 -2.2644182e-05 -3.7229087e-06 -4.7262416e-06 -235.27524 0 1297000 -235.27524 -235.27524 4.8494631e-07 4.5511529e-06 -2.6638235e-07 -2.8299316e-06 -235.27524 0 1297001 -235.27524 -235.27524 -6.5256287e-06 -7.2737738e-06 -5.8674718e-06 -6.4356406e-06 -235.27524 0 Loop time of 1.09518 on 1 procs for 1544 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.273472541 -235.275240984 -235.275240984 Force two-norm initial, final = 0.728299 2.55756e-08 Force max component initial, final = 0.622353 1.561e-08 Final line search alpha, max atom move = 1 1.561e-08 Iterations, force evaluations = 1544 3086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86193 | 0.86193 | 0.86193 | 0.0 | 78.70 Neigh | 0.045482 | 0.045482 | 0.045482 | 0.0 | 4.15 Comm | 0.04014 | 0.04014 | 0.04014 | 0.0 | 3.67 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.03 Modify | 0.014081 | 0.014081 | 0.014081 | 0.0 | 1.29 Other | | 0.1332 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297001 -235.24379 -235.24379 184.83037 95.428958 144.61463 314.44753 -235.24379 0 1297100 -235.24592 -235.24592 -2.8179255 -1.9499439 -1.9491362 -4.5546964 -235.24592 0 1297200 -235.24595 -235.24595 -3.4760388 -3.7054885 -3.1272552 -3.5953727 -235.24595 0 1297300 -235.24595 -235.24595 -0.03410864 -0.016574667 -0.07597727 -0.0097739828 -235.24595 0 1297400 -235.24595 -235.24595 0.053022932 0.098498002 -0.0010648617 0.061635656 -235.24595 0 1297500 -235.24595 -235.24595 0.00075392628 0.0028170892 0.00048111271 -0.001036423 -235.24595 0 1297600 -235.24595 -235.24595 5.4824028e-06 -1.214228e-05 3.4528961e-05 -5.9394722e-06 -235.24595 0 1297700 -235.24595 -235.24595 2.5853808e-07 4.651511e-07 1.9220228e-06 -1.6115596e-06 -235.24595 0 1297800 -235.24595 -235.24595 -1.3031389e-09 -2.3474895e-08 1.8136162e-09 1.7751862e-08 -235.24595 0 1297832 -235.24595 -235.24595 -1.7523052e-08 -3.3842431e-08 -1.9482779e-08 7.5605349e-10 -235.24595 0 Loop time of 0.636219 on 1 procs for 831 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.24379133 -235.24595384 -235.24595384 Force two-norm initial, final = 0.776205 9.13802e-11 Force max component initial, final = 0.674645 7.26508e-11 Final line search alpha, max atom move = 1 7.26508e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47602 | 0.47602 | 0.47602 | 0.0 | 74.82 Neigh | 0.044585 | 0.044585 | 0.044585 | 0.0 | 7.01 Comm | 0.015834 | 0.015834 | 0.015834 | 0.0 | 2.49 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.12 Other | | 0.09888 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 152 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 : 1297832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297832 -235.21259 -235.21259 216.33976 117.82073 156.85071 374.34785 -235.21259 0 1297900 -235.2159 -235.2159 6.6314641 2.563975 10.061412 7.2690046 -235.2159 0 1298000 -235.21599 -235.21599 1.1553252 1.8006359 2.1084313 -0.44309164 -235.21599 0 1298100 -235.21599 -235.21599 0.036697786 0.13374297 0.0079992403 -0.031648849 -235.21599 0 1298200 -235.21599 -235.21599 0.10446635 0.0028376015 0.18414289 0.12641856 -235.21599 0 1298300 -235.21599 -235.21599 0.22366919 0.059983056 0.25297365 0.35805088 -235.21599 0 1298400 -235.21599 -235.21599 0.094224196 0.086113666 0.19615086 0.00040806552 -235.21599 0 1298500 -235.21599 -235.21599 0.07569373 0.12930855 0.072351635 0.025421007 -235.21599 0 1298600 -235.21599 -235.21599 0.0024442575 -0.0081995867 0.0099966035 0.0055357558 -235.21599 0 1298700 -235.21599 -235.21599 0.0010588499 -0.00053671678 -0.0021971207 0.0059103871 -235.21599 0 1298800 -235.21599 -235.21599 0.00022878664 -0.00045370016 -0.00037154638 0.0015116065 -235.21599 0 1298900 -235.21599 -235.21599 0.0011168181 0.0011154291 0.0012050086 0.0010300166 -235.21599 0 1299000 -235.21599 -235.21599 -6.0609648e-07 1.0307052e-06 1.0335621e-06 -3.8825568e-06 -235.21599 0 1299100 -235.21599 -235.21599 -3.1100895e-06 -3.4202427e-06 -3.0973179e-06 -2.812708e-06 -235.21599 0 1299122 -235.21599 -235.21599 -3.7222832e-07 -2.7131709e-07 -3.4206845e-07 -5.0329943e-07 -235.21599 0 Loop time of 0.506431 on 1 procs for 1290 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.212594915 -235.215992822 -235.215992822 Force two-norm initial, final = 0.915042 1.44389e-09 Force max component initial, final = 0.803408 1.07998e-09 Final line search alpha, max atom move = 1 1.07998e-09 Iterations, force evaluations = 1290 2579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37502 | 0.37502 | 0.37502 | 0.0 | 74.05 Neigh | 0.031749 | 0.031749 | 0.031749 | 0.0 | 6.27 Comm | 0.023573 | 0.023573 | 0.023573 | 0.0 | 4.65 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.05 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.25 Other | | 0.07456 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 119 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 : 1299122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299122 -235.2252 -235.2252 -93.292451 -72.5836 -45.607388 -161.68637 -235.2252 0 1299200 -235.22576 -235.22576 -9.4263319 -7.6223074 -7.9568381 -12.69985 -235.22576 0 1299300 -235.22582 -235.22582 -2.5403304 -5.7141824 -5.0321986 3.1253899 -235.22582 0 1299400 -235.22589 -235.22589 -1.1860075 -0.78873962 -1.5525563 -1.2167266 -235.22589 0 1299500 -235.22591 -235.22591 -0.0042798826 -0.00064422445 -0.0043937419 -0.0078016814 -235.22591 0 1299600 -235.22591 -235.22591 0.054553112 0.14494808 0.12479395 -0.10608269 -235.22591 0 1299700 -235.22591 -235.22591 0.096987758 0.09752775 0.12773368 0.065701843 -235.22591 0 1299800 -235.22591 -235.22591 0.003490131 -0.0082692944 0.0042438043 0.014495883 -235.22591 0 1299868 -235.22591 -235.22591 -0.00014499098 -0.00012774934 -0.00015650484 -0.00015071875 -235.22591 0 Loop time of 0.507379 on 1 procs for 746 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.225201419 -235.225910488 -235.225910488 Force two-norm initial, final = 0.396389 1.57433e-06 Force max component initial, final = 0.347129 4.51813e-07 Final line search alpha, max atom move = 0.5 2.25907e-07 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30488 | 0.30488 | 0.30488 | 0.0 | 60.09 Neigh | 0.10909 | 0.10909 | 0.10909 | 0.0 | 21.50 Comm | 0.05262 | 0.05262 | 0.05262 | 0.0 | 10.37 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.05 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.14 Other | | 0.03981 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 486 Dangerous builds = 439 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299868 -235.19681 -235.19681 244.11998 159.64635 160.02596 412.68762 -235.19681 0 1299900 -235.20091 -235.20091 -12.878044 -15.562981 -14.842366 -8.2287853 -235.20091 0 1300000 -235.20114 -235.20114 -7.080582 -6.5068336 -6.6324843 -8.1024281 -235.20114 0 1300100 -235.20121 -235.20121 -2.6480172 -8.3047524 -6.8504105 7.2111113 -235.20121 0 1300200 -235.20146 -235.20146 -11.676746 -5.42073 -14.445524 -15.163984 -235.20146 0 1300300 -235.20154 -235.20154 -2.2010959 -1.2465648 -2.7914089 -2.565314 -235.20154 0 1300400 -235.20154 -235.20154 -0.7061573 -0.43298584 -0.54708053 -1.1384055 -235.20154 0 1300500 -235.20154 -235.20154 -0.027661091 -0.016314442 -0.071299324 0.0046304922 -235.20154 0 1300600 -235.20154 -235.20154 0.012896956 0.037035398 -0.043984785 0.045640254 -235.20154 0 1300700 -235.20154 -235.20154 -6.7745663e-05 2.5167417e-05 2.4956853e-06 -0.00023090009 -235.20154 0 1300800 -235.20154 -235.20154 7.6530994e-05 0.00016817413 6.9838752e-05 -8.419895e-06 -235.20154 0 1300860 -235.20154 -235.20154 1.2991386e-06 1.3006123e-06 1.3609814e-06 1.2358222e-06 -235.20154 0 Loop time of 0.890207 on 1 procs for 992 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196812922 -235.201542333 -235.201542333 Force two-norm initial, final = 1.01969 4.91239e-09 Force max component initial, final = 0.885872 2.9232e-09 Final line search alpha, max atom move = 1 2.9232e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45274 | 0.45274 | 0.45274 | 0.0 | 50.86 Neigh | 0.33128 | 0.33128 | 0.33128 | 0.0 | 37.21 Comm | 0.028756 | 0.028756 | 0.028756 | 0.0 | 3.23 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.11 Other | | 0.07627 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 628 Dangerous builds = 575 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300860 -235.18774 -235.18774 274.77069 217.67082 163.30836 443.33289 -235.18774 0 1300900 -235.1931 -235.1931 -36.122275 -48.103002 -13.980819 -46.283003 -235.1931 0 1301000 -235.19326 -235.19326 -0.72877143 -1.0466911 -0.99695427 -0.14266889 -235.19326 0 1301100 -235.19333 -235.19333 2.1052001 1.1572834 2.9790368 2.1792802 -235.19333 0 1301200 -235.19334 -235.19334 -0.23072223 -0.53862566 -0.30309915 0.14955812 -235.19334 0 1301300 -235.19334 -235.19334 0.0015191425 0.00027442743 0.012958464 -0.0086754639 -235.19334 0 1301400 -235.19334 -235.19334 0.00021815762 0.0030603073 -0.0016499867 -0.00075584781 -235.19334 0 1301469 -235.19334 -235.19334 -0.00029885389 -0.00033058762 -0.00035951974 -0.0002064543 -235.19334 0 Loop time of 0.272151 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 = -235.187743226 -235.193339197 -235.193339197 Force two-norm initial, final = 1.12763 1.13942e-06 Force max component initial, final = 0.952057 7.72685e-07 Final line search alpha, max atom move = 1 7.72685e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16817 | 0.16817 | 0.16817 | 0.0 | 61.79 Neigh | 0.05611 | 0.05611 | 0.05611 | 0.0 | 20.62 Comm | 0.014199 | 0.014199 | 0.014199 | 0.0 | 5.22 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.04 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.19 Other | | 0.03304 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 248 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301469 -235.19278 -235.19278 176.30047 140.86489 127.98693 260.0496 -235.19278 0 1301500 -235.19394 -235.19394 -5.4195006 -7.0035559 -7.3563619 -1.8985841 -235.19394 0 1301600 -235.19403 -235.19403 0.098421666 -0.49285052 0.71377014 0.074345377 -235.19403 0 1301700 -235.19403 -235.19403 -0.016254086 -0.87633287 0.046295751 0.78127486 -235.19403 0 1301800 -235.19404 -235.19404 0.55574386 0.46731938 0.47560031 0.72431188 -235.19404 0 1301900 -235.19404 -235.19404 -0.025367973 -0.026103887 -0.027508385 -0.022491646 -235.19404 0 1302000 -235.19404 -235.19404 -8.6625809e-05 -3.4484137e-05 6.6162012e-05 -0.0002915553 -235.19404 0 1302100 -235.19404 -235.19404 -1.4939067e-07 1.3997779e-07 -6.8106899e-07 9.2919188e-08 -235.19404 0 1302200 -235.19404 -235.19404 -8.3273636e-08 -6.3601669e-08 -1.0767531e-07 -7.8543933e-08 -235.19404 0 1302221 -235.19404 -235.19404 1.1432588e-08 1.164541e-08 1.0884087e-08 1.1768267e-08 -235.19404 0 Loop time of 0.481009 on 1 procs for 752 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192782926 -235.194036602 -235.194036602 Force two-norm initial, final = 0.696222 5.04764e-11 Force max component initial, final = 0.558698 2.52832e-11 Final line search alpha, max atom move = 1 2.52832e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33009 | 0.33009 | 0.33009 | 0.0 | 68.62 Neigh | 0.058192 | 0.058192 | 0.058192 | 0.0 | 12.10 Comm | 0.028862 | 0.028862 | 0.028862 | 0.0 | 6.00 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.13 Other | | 0.06311 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 174 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302221 -235.19413 -235.19413 119.76619 93.016142 92.827615 173.45482 -235.19413 0 1302300 -235.19461 -235.19461 13.286683 5.9811557 25.256255 8.6226378 -235.19461 0 1302400 -235.19462 -235.19462 0.15427322 0.03065601 0.38997719 0.042186458 -235.19462 0 1302500 -235.19462 -235.19462 -0.0013979266 -0.00081506809 0.010400227 -0.013778938 -235.19462 0 1302600 -235.19462 -235.19462 -0.0024113652 -0.0039106756 -0.00129706 -0.0020263602 -235.19462 0 1302700 -235.19462 -235.19462 0.00047019339 0.00041073602 0.00061252126 0.00038732288 -235.19462 0 1302800 -235.19462 -235.19462 -3.0109358e-05 -3.0786356e-05 -3.7740753e-05 -2.1800964e-05 -235.19462 0 1302900 -235.19462 -235.19462 2.7678541e-06 3.1342098e-06 3.5566982e-06 1.6126541e-06 -235.19462 0 1302928 -235.19462 -235.19462 -1.5372769e-08 -2.1857106e-08 -5.894667e-09 -1.8366532e-08 -235.19462 0 Loop time of 0.48545 on 1 procs for 707 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.19413202 -235.194622482 -235.194622482 Force two-norm initial, final = 0.469813 1.26381e-10 Force max component initial, final = 0.372746 4.69775e-11 Final line search alpha, max atom move = 0.5 2.34887e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32936 | 0.32936 | 0.32936 | 0.0 | 67.85 Neigh | 0.063278 | 0.063278 | 0.063278 | 0.0 | 13.04 Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 2.30 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.11 Other | | 0.08097 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 76 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 : 1302928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302928 -235.19455 -235.19455 72.533241 54.99303 55.674595 106.9321 -235.19455 0 1303000 -235.19473 -235.19473 -1.309694 -2.2503315 -0.85742942 -0.82132107 -235.19473 0 1303100 -235.19474 -235.19474 -0.18031214 -0.30732756 -0.15328039 -0.080328467 -235.19474 0 1303200 -235.19474 -235.19474 0.002642728 0.0028123535 0.0019147065 0.003201124 -235.19474 0 1303300 -235.19474 -235.19474 -0.00011588303 -0.0002109724 -9.0665288e-05 -4.60114e-05 -235.19474 0 1303400 -235.19474 -235.19474 -6.2169586e-05 -5.8317435e-05 -7.8291338e-05 -4.9899986e-05 -235.19474 0 1303500 -235.19474 -235.19474 -7.8221921e-06 -6.5039218e-06 -1.1278516e-05 -5.6841389e-06 -235.19474 0 1303575 -235.19474 -235.19474 -1.6417359e-08 -7.7627352e-10 1.0343377e-07 -1.5190958e-07 -235.19474 0 Loop time of 0.271452 on 1 procs for 647 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194551808 -235.194736228 -235.194736228 Force two-norm initial, final = 0.286189 5.05442e-10 Force max component initial, final = 0.229828 3.26495e-10 Final line search alpha, max atom move = 1 3.26495e-10 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2003 | 0.2003 | 0.2003 | 0.0 | 73.79 Neigh | 0.017107 | 0.017107 | 0.017107 | 0.0 | 6.30 Comm | 0.010288 | 0.010288 | 0.010288 | 0.0 | 3.79 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.19 Other | | 0.04314 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 76 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 : 1303575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303575 -235.19471 -235.19471 32.639446 24.795297 24.95933 48.16371 -235.19471 0 1303600 -235.19475 -235.19475 -1.6861427 -1.4754844 -2.0933687 -1.4895751 -235.19475 0 1303700 -235.19475 -235.19475 0.052004389 -0.11683484 0.11133886 0.16150914 -235.19475 0 1303800 -235.19475 -235.19475 0.00464872 0.012728105 -0.011789561 0.013007616 -235.19475 0 1303900 -235.19475 -235.19475 0.013463445 0.013534605 0.012866032 0.013989699 -235.19475 0 1304000 -235.19475 -235.19475 2.203281e-05 0.00010880515 -0.00012321803 8.0511305e-05 -235.19475 0 1304100 -235.19475 -235.19475 5.0990276e-07 5.3696088e-07 2.1725033e-07 7.7549707e-07 -235.19475 0 1304130 -235.19475 -235.19475 -6.7841639e-09 3.6688192e-08 -1.5302836e-08 -4.1737847e-08 -235.19475 0 Loop time of 0.245814 on 1 procs for 555 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194710549 -235.194748533 -235.194748533 Force two-norm initial, final = 0.128861 4.31706e-10 Force max component initial, final = 0.103527 1.41027e-10 Final line search alpha, max atom move = 0.5 7.05136e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18891 | 0.18891 | 0.18891 | 0.0 | 76.85 Neigh | 0.0044296 | 0.0044296 | 0.0044296 | 0.0 | 1.80 Comm | 0.0075672 | 0.0075672 | 0.0075672 | 0.0 | 3.08 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.05 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.19 Other | | 0.04432 | | | 18.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 18 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 : 1304130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304130 -235.19474 -235.19474 -8.718178 -6.624844 -6.6832385 -12.846452 -235.19474 0 1304200 -235.19474 -235.19474 0.022320676 0.041170368 0.015191292 0.010600366 -235.19474 0 1304300 -235.19474 -235.19474 0.025248347 0.033002574 -0.0075465204 0.050288987 -235.19474 0 1304400 -235.19474 -235.19474 0.015360193 0.017168529 0.0094814917 0.019430558 -235.19474 0 1304500 -235.19474 -235.19474 0.0048313914 0.0010394235 0.0058109562 0.0076437947 -235.19474 0 1304600 -235.19474 -235.19474 7.9472952e-06 -2.8376495e-05 0.0001060225 -5.3804119e-05 -235.19474 0 1304700 -235.19474 -235.19474 1.6536288e-06 1.7316659e-06 1.7698399e-06 1.4593805e-06 -235.19474 0 1304772 -235.19474 -235.19474 1.75931e-08 2.4851182e-08 1.3402671e-08 1.4525446e-08 -235.19474 0 Loop time of 0.453018 on 1 procs for 642 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194742248 -235.194744924 -235.194744924 Force two-norm initial, final = 0.0344013 1.86192e-10 Force max component initial, final = 0.0276144 5.34188e-11 Final line search alpha, max atom move = 1 5.34188e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32833 | 0.32833 | 0.32833 | 0.0 | 72.48 Neigh | 0.0030315 | 0.0030315 | 0.0030315 | 0.0 | 0.67 Comm | 0.040876 | 0.040876 | 0.040876 | 0.0 | 9.02 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.13 Other | | 0.08009 | | | 17.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 14 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 : 1304772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304772 -235.19463 -235.19463 -50.28691 -38.680262 -38.567002 -73.613468 -235.19463 0 1304800 -235.19467 -235.19467 -3.3627836 -7.8633357 -7.5187232 5.2937081 -235.19467 0 1304900 -235.19472 -235.19472 -0.54758071 -0.47259882 -0.59395842 -0.57618489 -235.19472 0 1305000 -235.19472 -235.19472 -0.0075866028 -0.022254452 -0.0084947236 0.0079893667 -235.19472 0 1305100 -235.19472 -235.19472 -0.13026244 -0.16710964 -0.08384365 -0.13983404 -235.19472 0 1305200 -235.19472 -235.19472 8.057904e-06 -0.00034499418 0.00073644192 -0.00036727402 -235.19472 0 1305300 -235.19472 -235.19472 1.0327168e-05 3.4696926e-06 2.4037427e-06 2.5108068e-05 -235.19472 0 1305400 -235.19472 -235.19472 -1.3228022e-08 1.1045588e-09 -2.5020598e-08 -1.5768026e-08 -235.19472 0 1305483 -235.19472 -235.19472 -7.1674401e-10 1.102223e-09 -2.4793918e-10 -3.0045158e-09 -235.19472 0 Loop time of 0.578272 on 1 procs for 711 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194633239 -235.194722495 -235.194722495 Force two-norm initial, final = 0.198013 8.10488e-12 Force max component initial, final = 0.158236 6.4584e-12 Final line search alpha, max atom move = 1 6.4584e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40066 | 0.40066 | 0.40066 | 0.0 | 69.29 Neigh | 0.08361 | 0.08361 | 0.08361 | 0.0 | 14.46 Comm | 0.02743 | 0.02743 | 0.02743 | 0.0 | 4.74 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.11 Other | | 0.06585 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 220 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 : 1305483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305483 -235.19416 -235.19416 -90.572547 -70.531493 -70.407322 -130.77883 -235.19416 0 1305500 -235.19423 -235.19423 13.98982 8.4465038 8.7071057 24.815849 -235.19423 0 1305600 -235.19436 -235.19436 -7.0608913 -9.0407317 -8.8706872 -3.2712549 -235.19436 0 1305700 -235.19441 -235.19441 -1.3353806 -0.8414043 -0.85873385 -2.3060037 -235.19441 0 1305800 -235.19443 -235.19443 0.53572506 -0.058876021 1.2705793 0.39547188 -235.19443 0 1305900 -235.19443 -235.19443 -0.0062295146 0.057682248 -0.060276293 -0.016094498 -235.19443 0 1306000 -235.19443 -235.19443 0.012051064 -0.0097359157 0.019304237 0.026584871 -235.19443 0 1306100 -235.19443 -235.19443 0.006831733 -0.029426438 0.024690226 0.025231412 -235.19443 0 1306200 -235.19443 -235.19443 0.014266413 0.018848394 0.01563976 0.0083110846 -235.19443 0 1306300 -235.19443 -235.19443 0.00017926244 0.00068614851 0.00066178442 -0.00081014562 -235.19443 0 1306400 -235.19443 -235.19443 1.4210916e-05 2.6965587e-05 1.7021603e-05 -1.3544412e-06 -235.19443 0 1306500 -235.19443 -235.19443 -3.615514e-07 -4.047526e-07 -5.4222271e-07 -1.3767887e-07 -235.19443 0 1306512 -235.19443 -235.19443 -3.6619894e-08 -6.8771087e-08 -4.3888116e-08 2.7995217e-09 -235.19443 0 Loop time of 0.692426 on 1 procs for 1029 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194156896 -235.194431207 -235.194431207 Force two-norm initial, final = 0.354945 2.35946e-10 Force max component initial, final = 0.281098 1.47799e-10 Final line search alpha, max atom move = 1 1.47799e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35471 | 0.35471 | 0.35471 | 0.0 | 51.23 Neigh | 0.23076 | 0.23076 | 0.23076 | 0.0 | 33.33 Comm | 0.042499 | 0.042499 | 0.042499 | 0.0 | 6.14 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.15 Other | | 0.06321 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 470 Dangerous builds = 448 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306512 -235.19303 -235.19303 -138.12903 -110.85332 -108.04314 -195.49063 -235.19303 0 1306600 -235.19343 -235.19343 -4.9838718 -12.358959 -11.884483 9.291827 -235.19343 0 1306700 -235.19354 -235.19354 6.2435857 8.3185828 8.1544161 2.2577583 -235.19354 0 1306800 -235.19358 -235.19358 -4.4701089 -3.7109728 -3.737696 -5.9616578 -235.19358 0 1306900 -235.19366 -235.19366 -5.8626455 -4.6735255 -6.4075134 -6.5068974 -235.19366 0 1307000 -235.19367 -235.19367 -0.026988451 0.1247485 -0.2724771 0.066763257 -235.19367 0 1307100 -235.19367 -235.19367 0.096218549 0.038487389 0.15682573 0.093342533 -235.19367 0 1307200 -235.19367 -235.19367 0.063937333 0.042820838 0.0035099061 0.14548126 -235.19367 0 1307300 -235.19367 -235.19367 0.084073486 0.10145645 0.035431086 0.11533292 -235.19367 0 1307348 -235.19367 -235.19367 0.017210577 0.0073403522 0.021036824 0.023254555 -235.19367 0 Loop time of 0.808678 on 1 procs for 836 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193027277 -235.193667409 -235.193667409 Force two-norm initial, final = 0.538123 6.93827e-05 Force max component initial, final = 0.420142 4.99774e-05 Final line search alpha, max atom move = 1 4.99774e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39897 | 0.39897 | 0.39897 | 0.0 | 49.34 Neigh | 0.26336 | 0.26336 | 0.26336 | 0.0 | 32.57 Comm | 0.041294 | 0.041294 | 0.041294 | 0.0 | 5.11 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.10 Other | | 0.1041 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 706 Dangerous builds = 686 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307348 -235.19255 -235.19255 -200.80686 -166.1115 -140.42335 -295.88572 -235.19255 0 1307400 -235.19356 -235.19356 -12.621876 -31.219698 -27.716229 21.070299 -235.19356 0 1307500 -235.19417 -235.19417 14.66834 20.552627 19.408389 4.0440031 -235.19417 0 1307600 -235.19439 -235.19439 -11.410774 -10.202155 -10.401683 -13.628484 -235.19439 0 1307700 -235.19448 -235.19448 4.0429716 1.1841103 1.7209142 9.2238903 -235.19448 0 1307800 -235.19472 -235.19472 -11.505872 -15.1407 -11.048385 -8.3285318 -235.19472 0 1307900 -235.19475 -235.19475 0.21202684 0.193335 -0.05278184 0.49552736 -235.19475 0 1308000 -235.19475 -235.19475 0.034129991 0.012807153 0.0062911151 0.083291705 -235.19475 0 1308100 -235.19475 -235.19475 -0.0013017257 -0.0014244998 -0.0009059838 -0.0015746934 -235.19475 0 1308200 -235.19475 -235.19475 -8.6373386e-05 -8.2535586e-05 -0.00010277784 -7.3806732e-05 -235.19475 0 1308300 -235.19475 -235.19475 -2.5323202e-08 3.4488625e-07 1.0774382e-08 -4.3163024e-07 -235.19475 0 1308313 -235.19475 -235.19475 5.7594557e-08 3.6470198e-07 -7.821877e-08 -1.1369954e-07 -235.19475 0 Loop time of 1.08903 on 1 procs for 965 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192546132 -235.19475353 -235.19475353 Force two-norm initial, final = 0.793543 9.15669e-10 Force max component initial, final = 0.635788 7.83506e-10 Final line search alpha, max atom move = 1 7.83506e-10 Iterations, force evaluations = 965 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58528 | 0.58528 | 0.58528 | 0.0 | 53.74 Neigh | 0.31765 | 0.31765 | 0.31765 | 0.0 | 29.17 Comm | 0.081353 | 0.081353 | 0.081353 | 0.0 | 7.47 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.08 Other | | 0.1037 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 734 Dangerous builds = 635 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308313 -235.20472 -235.20472 -260.37079 -203.40397 -160.79514 -416.91325 -235.20472 0 1308400 -235.20807 -235.20807 -44.636122 -55.916011 -52.781903 -25.210452 -235.20807 0 1308500 -235.2092 -235.2092 -8.4177274 2.2639198 -0.36630877 -27.150793 -235.2092 0 1308600 -235.20959 -235.20959 9.7510588 3.805753 5.2352627 20.212161 -235.20959 0 1308700 -235.20998 -235.20998 6.0367936 8.2606011 7.670274 2.1795057 -235.20998 0 1308800 -235.21002 -235.21002 -5.1709813 -4.6905474 -4.7877355 -6.0346609 -235.21002 0 1308900 -235.21005 -235.21005 -1.6450989 -4.5666528 -3.8275805 3.4589364 -235.21005 0 1309000 -235.21027 -235.21027 -2.9430714 -2.7266622 -2.7504316 -3.3521204 -235.21027 0 1309100 -235.21031 -235.21031 0.16149187 -0.026293076 0.13583536 0.37493333 -235.21031 0 1309200 -235.21031 -235.21031 -0.038675333 0.23534812 -0.095010395 -0.25636373 -235.21031 0 1309300 -235.21031 -235.21031 0.033369411 0.038071675 0.14823329 -0.086196728 -235.21031 0 1309400 -235.21031 -235.21031 0.019068781 0.061172284 0.032823336 -0.036789276 -235.21031 0 1309500 -235.21031 -235.21031 0.031367033 0.035220653 0.026885987 0.031994458 -235.21031 0 1309600 -235.21031 -235.21031 -0.00015029453 0.0036843116 -0.0014736813 -0.0026615139 -235.21031 0 1309667 -235.21031 -235.21031 -0.00025740273 -0.00027916449 0.00083339126 -0.0013264349 -235.21031 0 Loop time of 0.992167 on 1 procs for 1354 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204722983 -235.210311782 -235.210311782 Force two-norm initial, final = 1.0634 5.32851e-06 Force max component initial, final = 0.895559 2.84973e-06 Final line search alpha, max atom move = 1 2.84973e-06 Iterations, force evaluations = 1354 2707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48776 | 0.48776 | 0.48776 | 0.0 | 49.16 Neigh | 0.33553 | 0.33553 | 0.33553 | 0.0 | 33.82 Comm | 0.043142 | 0.043142 | 0.043142 | 0.0 | 4.35 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.12 Other | | 0.1243 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1154 Dangerous builds = 1018 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309667 -235.23517 -235.23517 -220.69151 -140.40645 -151.03027 -370.63782 -235.23517 0 1309700 -235.23664 -235.23664 -50.880393 -63.967422 -61.164235 -27.509522 -235.23664 0 1309800 -235.23792 -235.23792 -8.3296803 2.0274339 0.12667396 -27.143149 -235.23792 0 1309900 -235.23828 -235.23828 9.6503875 4.7680398 5.5934009 18.589722 -235.23828 0 1310000 -235.23842 -235.23842 -10.653157 -13.139891 -12.631007 -6.1885727 -235.23842 0 1310100 -235.2388 -235.2388 10.178957 19.213714 7.5070922 3.8160664 -235.2388 0 1310200 -235.23883 -235.23883 0.13306793 0.09586919 -0.15297259 0.45630719 -235.23883 0 1310300 -235.23883 -235.23883 0.18800723 0.26598984 0.1552086 0.14282326 -235.23883 0 1310400 -235.23883 -235.23883 -0.012634865 0.1209477 -0.24791093 0.089058631 -235.23883 0 1310500 -235.23883 -235.23883 -0.00035855102 0.00082185282 -0.0016394005 -0.00025810541 -235.23883 0 1310600 -235.23883 -235.23883 -0.0016027747 -0.0018007707 -0.0006431938 -0.0023643596 -235.23883 0 1310700 -235.23883 -235.23883 -0.00030434205 0.0023616197 0.00059764356 -0.0038722894 -235.23883 0 1310741 -235.23883 -235.23883 -3.9114962e-06 -5.0185458e-05 -3.1410398e-05 6.9861367e-05 -235.23883 0 Loop time of 0.816578 on 1 procs for 1074 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.235165952 -235.238826386 -235.238826386 Force two-norm initial, final = 0.918287 7.13639e-07 Force max component initial, final = 0.795792 2.00124e-07 Final line search alpha, max atom move = 0.5 1.00062e-07 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53909 | 0.53909 | 0.53909 | 0.0 | 66.02 Neigh | 0.17675 | 0.17675 | 0.17675 | 0.0 | 21.65 Comm | 0.040254 | 0.040254 | 0.040254 | 0.0 | 4.93 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.12 Other | | 0.05931 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 693 Dangerous builds = 617 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310741 -235.2669 -235.2669 -184.82055 -105.51225 -145.0253 -303.92409 -235.2669 0 1310800 -235.26801 -235.26801 28.356384 17.661745 18.155476 49.25193 -235.26801 0 1310900 -235.2685 -235.2685 -16.381058 -20.304004 -20.012678 -8.8264923 -235.2685 0 1311000 -235.26866 -235.26866 -3.5539416 0.20519176 0.012385891 -10.879403 -235.26866 0 1311100 -235.26884 -235.26884 2.9328469 3.10957 3.1036901 2.5852806 -235.26884 0 1311200 -235.26897 -235.26897 0.68014201 1.8463033 -0.65385915 0.84798191 -235.26897 0 1311300 -235.26898 -235.26898 0.0036611705 -0.016878345 -0.076364462 0.10422632 -235.26898 0 1311400 -235.26898 -235.26898 -0.055813065 -0.14083442 -0.034694034 0.0080892558 -235.26898 0 1311500 -235.26898 -235.26898 0.01301502 0.018619275 0.021961171 -0.0015353852 -235.26898 0 1311600 -235.26898 -235.26898 -0.014856997 -0.04244391 -0.0014574381 -0.00066964191 -235.26898 0 1311700 -235.26898 -235.26898 0.0082610001 0.0092360843 0.0084549488 0.0070919672 -235.26898 0 1311800 -235.26898 -235.26898 8.6382222e-05 0.00021394622 0.00019468952 -0.00014948906 -235.26898 0 1311900 -235.26898 -235.26898 2.5452669e-06 2.2023202e-06 1.8340262e-06 3.5994542e-06 -235.26898 0 1312000 -235.26898 -235.26898 -4.7467031e-08 -5.8727793e-08 -4.912534e-08 -3.4547959e-08 -235.26898 0 1312070 -235.26898 -235.26898 1.6052051e-09 4.5578321e-09 1.2044384e-09 -9.4665505e-10 -235.26898 0 Loop time of 0.87433 on 1 procs for 1329 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.266898962 -235.268981913 -235.268981913 Force two-norm initial, final = 0.762634 1.28185e-11 Force max component initial, final = 0.652308 9.77689e-12 Final line search alpha, max atom move = 1 9.77689e-12 Iterations, force evaluations = 1329 2657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54712 | 0.54712 | 0.54712 | 0.0 | 62.58 Neigh | 0.19672 | 0.19672 | 0.19672 | 0.0 | 22.50 Comm | 0.037874 | 0.037874 | 0.037874 | 0.0 | 4.33 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.03 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.14 Other | | 0.0911 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 798 Dangerous builds = 752 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312070 -235.29157 -235.29157 -170.36519 -99.173255 -145.60573 -266.31658 -235.29157 0 1312100 -235.29267 -235.29267 11.759325 7.5835149 7.0946404 20.599818 -235.29267 0 1312200 -235.29278 -235.29278 -9.0511422 -11.524968 -11.721977 -3.9064814 -235.29278 0 1312300 -235.29285 -235.29285 -3.0782422 -0.042943027 0.23020605 -9.4219896 -235.29285 0 1312400 -235.29288 -235.29288 4.5918486 2.6471421 2.4606511 8.6677526 -235.29288 0 1312500 -235.29302 -235.29302 3.0556588 1.0154051 0.57270037 7.5788708 -235.29302 0 1312600 -235.29306 -235.29306 -0.71189395 -0.60216883 -0.55494988 -0.97856314 -235.29306 0 1312700 -235.29306 -235.29306 -0.0095274016 -0.0011023418 -0.033988753 0.0065088897 -235.29306 0 1312800 -235.29306 -235.29306 -0.0016826214 -0.00028502427 0.0064676217 -0.011230462 -235.29306 0 1312900 -235.29306 -235.29306 -0.0044579874 -0.0046213141 -0.0043722281 -0.0043804199 -235.29306 0 1313000 -235.29306 -235.29306 7.7336697e-05 0.00076712724 -0.00027674474 -0.00025837241 -235.29306 0 1313001 -235.29306 -235.29306 -0.00071657991 -0.00056126736 -0.00081636258 -0.00077210977 -235.29306 0 Loop time of 1.1436 on 1 procs for 931 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.291566812 -235.293064345 -235.293064345 Force two-norm initial, final = 0.688696 2.70051e-06 Force max component initial, final = 0.571419 1.75146e-06 Final line search alpha, max atom move = 1 1.75146e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5653 | 0.5653 | 0.5653 | 0.0 | 49.43 Neigh | 0.3765 | 0.3765 | 0.3765 | 0.0 | 32.92 Comm | 0.061565 | 0.061565 | 0.061565 | 0.0 | 5.38 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.09 Other | | 0.139 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 821 Dangerous builds = 771 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313001 -235.30784 -235.30784 -161.56508 -97.995699 -137.74923 -248.9503 -235.30784 0 1313100 -235.30908 -235.30908 -7.5004113 -9.2647005 -9.6573103 -3.5792232 -235.30908 0 1313200 -235.30912 -235.30912 -2.5185335 -0.29782775 0.16896826 -7.426741 -235.30912 0 1313300 -235.30915 -235.30915 7.1394841 4.9545631 4.5034798 11.960409 -235.30915 0 1313400 -235.30931 -235.30931 -0.20473782 -1.2302513 0.633459 -0.017421123 -235.30931 0 1313500 -235.30932 -235.30932 -0.040426624 -0.10780971 -0.038875885 0.02540572 -235.30932 0 1313600 -235.30932 -235.30932 0.021939552 0.046686439 0.051268047 -0.03213583 -235.30932 0 1313700 -235.30932 -235.30932 -0.073327005 -0.07073191 -0.072587956 -0.076661148 -235.30932 0 1313800 -235.30932 -235.30932 0.096851958 0.10641698 0.11253238 0.071606513 -235.30932 0 1313900 -235.30932 -235.30932 0.0024506056 0.0035554626 0.00010459084 0.0036917634 -235.30932 0 1313942 -235.30932 -235.30932 0.00083148744 0.0004083549 -0.00060487165 0.0026909791 -235.30932 0 Loop time of 0.6658 on 1 procs for 941 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307839021 -235.309320257 -235.309320257 Force two-norm initial, final = 0.648662 6.0285e-06 Force max component initial, final = 0.534003 5.77264e-06 Final line search alpha, max atom move = 1 5.77264e-06 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37656 | 0.37656 | 0.37656 | 0.0 | 56.56 Neigh | 0.14969 | 0.14969 | 0.14969 | 0.0 | 22.48 Comm | 0.028254 | 0.028254 | 0.028254 | 0.0 | 4.24 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.13 Other | | 0.1103 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 651 Dangerous builds = 586 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313942 -235.31799 -235.31799 -149.68914 -88.541027 -119.36082 -241.16558 -235.31799 0 1314000 -235.31875 -235.31875 -11.725635 -24.740334 -28.765772 18.329203 -235.31875 0 1314100 -235.31927 -235.31927 13.729235 17.946923 19.402634 3.8381474 -235.31927 0 1314200 -235.3195 -235.3195 -12.331397 -11.244809 -10.981968 -14.767416 -235.3195 0 1314300 -235.31981 -235.31981 -1.5827697 -3.0295258 -3.8981055 2.1793222 -235.31981 0 1314400 -235.32001 -235.32001 -3.7116359 -4.0222029 -3.8543721 -3.2583327 -235.32001 0 1314500 -235.32004 -235.32004 -0.1733586 -0.068110433 -0.16743971 -0.28452565 -235.32004 0 1314600 -235.32004 -235.32004 -0.0092635462 -0.023722085 0.032293647 -0.036362201 -235.32004 0 1314700 -235.32004 -235.32004 -0.0045906149 -0.027037334 0.028695458 -0.015429968 -235.32004 0 1314800 -235.32004 -235.32004 0.002746651 0.0089117479 0.0028895091 -0.0035613041 -235.32004 0 1314802 -235.32004 -235.32004 -0.0069639454 -0.0078669367 -0.013177801 0.00015290154 -235.32004 0 Loop time of 0.680156 on 1 procs for 860 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.317988621 -235.320038192 -235.320038192 Force two-norm initial, final = 0.611237 3.37917e-05 Force max component initial, final = 0.517148 2.82502e-05 Final line search alpha, max atom move = 1 2.82502e-05 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29801 | 0.29801 | 0.29801 | 0.0 | 43.82 Neigh | 0.27392 | 0.27392 | 0.27392 | 0.0 | 40.27 Comm | 0.042604 | 0.042604 | 0.042604 | 0.0 | 6.26 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.13 Other | | 0.06461 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 742 Dangerous builds = 642 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314802 -235.3284 -235.3284 -168.85038 -83.179589 -130.96008 -292.41149 -235.3284 0 1314900 -235.33397 -235.33397 -5.8718232 -0.55083637 3.5271382 -20.591771 -235.33397 0 1315000 -235.33421 -235.33421 7.3528813 3.9557417 1.3623367 16.740566 -235.33421 0 1315100 -235.33437 -235.33437 -9.8783567 -11.825818 -13.52637 -4.2828824 -235.33437 0 1315200 -235.33449 -235.33449 -3.8856722 -1.1742638 0.93065391 -11.413407 -235.33449 0 1315300 -235.33458 -235.33458 10.270934 8.0529117 6.4212509 16.33864 -235.33458 0 1315400 -235.33466 -235.33466 -7.9066261 -8.9653175 -9.9209971 -4.8335639 -235.33466 0 1315500 -235.33472 -235.33472 -2.1063806 -0.48864485 0.77754226 -6.6080393 -235.33472 0 1315600 -235.33477 -235.33477 8.1932291 6.7529303 5.6962293 12.130528 -235.33477 0 1315700 -235.33482 -235.33482 -6.8911742 -7.8794963 -8.7732149 -4.0208114 -235.33482 0 1315800 -235.33485 -235.33485 -1.5822635 -0.068702941 1.1395898 -5.8176772 -235.33485 0 1315900 -235.33489 -235.33489 5.3170942 3.9712577 2.9410311 9.0389938 -235.33489 0 1316000 -235.33515 -235.33515 -1.1482622 -0.59053852 -0.098413267 -2.7558348 -235.33515 0 1316100 -235.3353 -235.3353 1.5733207 2.1388569 1.4739169 1.1071883 -235.3353 0 1316200 -235.33531 -235.33531 -0.55648536 -0.10488469 -1.6040553 0.039483859 -235.33531 0 1316300 -235.33532 -235.33532 -0.20527081 -0.062783013 -0.13912871 -0.4139007 -235.33532 0 1316400 -235.33532 -235.33532 0.033416727 0.01188057 0.0032154398 0.085154172 -235.33532 0 1316500 -235.33532 -235.33532 0.25613113 0.26193324 0.11046033 0.39599981 -235.33532 0 1316600 -235.33532 -235.33532 0.12107429 0.13696411 0.10073327 0.1255255 -235.33532 0 1316700 -235.33532 -235.33532 -0.0008669714 0.0072331872 0.00027653934 -0.010110641 -235.33532 0 1316800 -235.33532 -235.33532 -0.0015559351 -0.018036325 0.00079191675 0.012576603 -235.33532 0 1316900 -235.33532 -235.33532 -0.0017625492 -0.0041179095 0.00029700323 -0.0014667414 -235.33532 0 1317000 -235.33532 -235.33532 -0.00012046202 -0.0001352546 -0.00013734843 -8.878303e-05 -235.33532 0 1317038 -235.33532 -235.33532 -1.1228661e-06 1.9522263e-05 -3.2740812e-05 9.8499508e-06 -235.33532 0 Loop time of 1.86229 on 1 procs for 2236 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328401431 -235.335315274 -235.335315274 Force two-norm initial, final = 0.71752 9.62069e-08 Force max component initial, final = 0.626813 7.01503e-08 Final line search alpha, max atom move = 1 7.01503e-08 Iterations, force evaluations = 2236 4472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86588 | 0.86588 | 0.86588 | 0.0 | 46.50 Neigh | 0.74245 | 0.74245 | 0.74245 | 0.0 | 39.87 Comm | 0.098115 | 0.098115 | 0.098115 | 0.0 | 5.27 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.03 Modify | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.12 Other | | 0.1532 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 2102 Dangerous builds = 1865 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317038 -235.35558 -235.35558 -118.74017 -62.380572 -64.259681 -229.58025 -235.35558 0 1317100 -235.3586 -235.3586 -5.8864644 -12.3099 -18.958973 13.609481 -235.3586 0 1317200 -235.3588 -235.3588 8.3326777 10.6961 13.271429 1.0305046 -235.3588 0 1317300 -235.35891 -235.35891 -6.9104472 -6.6409505 -6.4381355 -7.6522556 -235.35891 0 1317400 -235.35908 -235.35908 6.4065166 8.1850629 10.24407 0.79041641 -235.35908 0 1317500 -235.3592 -235.3592 2.5480567 3.0024783 3.5564511 1.0852408 -235.3592 0 1317600 -235.35922 -235.35922 0.073303816 0.092326178 0.089512478 0.038072792 -235.35922 0 1317700 -235.35922 -235.35922 0.045533611 0.04224502 0.036781303 0.057574511 -235.35922 0 1317800 -235.35922 -235.35922 -0.030824491 -0.22687732 0.039832729 0.094571115 -235.35922 0 1317900 -235.35922 -235.35922 -0.0065990214 -0.010750308 -0.0028393001 -0.006207456 -235.35922 0 1318000 -235.35922 -235.35922 -0.0063150011 -0.0027883932 -0.011797992 -0.0043586178 -235.35922 0 1318041 -235.35922 -235.35922 0.0034332755 0.0073123451 0.00077903542 0.002208446 -235.35922 0 Loop time of 0.907483 on 1 procs for 1003 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.35558011 -235.359219201 -235.359219201 Force two-norm initial, final = 0.539189 2.04445e-05 Force max component initial, final = 0.491788 1.56536e-05 Final line search alpha, max atom move = 1 1.56536e-05 Iterations, force evaluations = 1003 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44155 | 0.44155 | 0.44155 | 0.0 | 48.66 Neigh | 0.33934 | 0.33934 | 0.33934 | 0.0 | 37.39 Comm | 0.055852 | 0.055852 | 0.055852 | 0.0 | 6.15 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.11 Other | | 0.0696 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 732 Dangerous builds = 646 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318041 -235.37387 -235.37387 8.0311289 7.2159743 33.867802 -16.99039 -235.37387 0 1318100 -235.37401 -235.37401 0.078689312 -0.0043092916 0.12770523 0.11267199 -235.37401 0 1318200 -235.37401 -235.37401 0.051337324 0.054494899 0.077080924 0.02243615 -235.37401 0 1318300 -235.37401 -235.37401 0.011616444 -0.004191625 -0.00021283316 0.03925379 -235.37401 0 1318368 -235.37401 -235.37401 -0.0017238737 -0.001406861 0.0012587109 -0.0050234709 -235.37401 0 Loop time of 0.123798 on 1 procs for 327 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.373866793 -235.374006405 -235.374006405 Force two-norm initial, final = 0.0871821 1.26754e-05 Force max component initial, final = 0.0725241 1.07585e-05 Final line search alpha, max atom move = 1 1.07585e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093973 | 0.093973 | 0.093973 | 0.0 | 75.91 Neigh | 0.0054457 | 0.0054457 | 0.0054457 | 0.0 | 4.40 Comm | 0.0055888 | 0.0055888 | 0.0055888 | 0.0 | 4.51 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.04 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.24 Other | | 0.01845 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1318368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318368 -235.37426 -235.37426 104.09646 59.851455 88.220968 164.21696 -235.37426 0 1318400 -235.37501 -235.37501 -4.5743067 -0.29700273 -7.3007095 -6.1252077 -235.37501 0 1318500 -235.37512 -235.37512 -1.2959004 -0.10143865 -2.8113806 -0.97488183 -235.37512 0 1318600 -235.37513 -235.37513 -0.16637212 -0.18018142 -0.22797904 -0.090955911 -235.37513 0 1318700 -235.37513 -235.37513 0.074041042 0.14434912 0.2087463 -0.1309723 -235.37513 0 1318800 -235.37513 -235.37513 0.13870737 0.13030078 0.11141134 0.17441001 -235.37513 0 1318900 -235.37513 -235.37513 0.0028206024 0.013415066 -0.0028624849 -0.0020907738 -235.37513 0 1319000 -235.37513 -235.37513 0.0015848323 0.00076969684 -0.0042182685 0.0082030684 -235.37513 0 1319100 -235.37513 -235.37513 0.0063854482 0.013164125 -0.0089066331 0.014898852 -235.37513 0 1319200 -235.37513 -235.37513 -3.0871243e-05 -2.1974823e-05 -2.8009735e-05 -4.2629171e-05 -235.37513 0 1319220 -235.37513 -235.37513 -1.1460857e-05 9.1518333e-05 1.596357e-05 -0.00014186447 -235.37513 0 Loop time of 0.474939 on 1 procs for 852 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374262118 -235.375127022 -235.375127022 Force two-norm initial, final = 0.423033 3.67651e-07 Force max component initial, final = 0.351657 3.03779e-07 Final line search alpha, max atom move = 1 3.03779e-07 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37188 | 0.37188 | 0.37188 | 0.0 | 78.30 Neigh | 0.022232 | 0.022232 | 0.022232 | 0.0 | 4.68 Comm | 0.015259 | 0.015259 | 0.015259 | 0.0 | 3.21 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.18 Other | | 0.06454 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 85 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 : 1319220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319220 -235.36654 -235.36654 173.95585 104.51645 117.48001 299.8711 -235.36654 0 1319300 -235.36986 -235.36986 -5.3845405 -4.6125748 -3.447412 -8.0936348 -235.36986 0 1319400 -235.36993 -235.36993 0.24074651 0.11457822 0.18828167 0.41937966 -235.36993 0 1319500 -235.36993 -235.36993 0.10896909 0.36510834 -0.25808381 0.21988274 -235.36993 0 1319600 -235.36993 -235.36993 -0.050228904 -0.050246569 -0.04448436 -0.055955784 -235.36993 0 1319700 -235.36993 -235.36993 -7.6552315e-06 -9.2272259e-05 0.00013159159 -6.2285027e-05 -235.36993 0 1319785 -235.36993 -235.36993 3.8411936e-05 4.5206576e-05 2.7894403e-05 4.2134828e-05 -235.36993 0 Loop time of 0.457261 on 1 procs for 565 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.366536815 -235.369930284 -235.369930284 Force two-norm initial, final = 0.73482 1.47277e-07 Force max component initial, final = 0.642293 9.68843e-08 Final line search alpha, max atom move = 1 9.68843e-08 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29844 | 0.29844 | 0.29844 | 0.0 | 65.27 Neigh | 0.072772 | 0.072772 | 0.072772 | 0.0 | 15.91 Comm | 0.023286 | 0.023286 | 0.023286 | 0.0 | 5.09 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.11 Other | | 0.06218 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 130 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319785 -235.36002 -235.36002 174.72737 104.18601 122.07829 297.91781 -235.36002 0 1319800 -235.36226 -235.36226 -1.7799274 -11.055968 -12.014757 17.730943 -235.36226 0 1319900 -235.36286 -235.36286 -4.9205481 -5.9546032 -5.2114755 -3.5955656 -235.36286 0 1320000 -235.36288 -235.36288 0.20878069 -0.33171461 0.27857537 0.6794813 -235.36288 0 1320100 -235.36288 -235.36288 -0.081377654 -0.036162458 -0.049845074 -0.15812543 -235.36288 0 1320200 -235.36288 -235.36288 -0.008852606 -0.074429122 0.0061686063 0.041702698 -235.36288 0 1320271 -235.36288 -235.36288 -0.011571176 -0.013496205 0.00092381904 -0.022141142 -235.36288 0 Loop time of 0.435353 on 1 procs for 486 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.360022242 -235.362882461 -235.362882461 Force two-norm initial, final = 0.733707 6.97155e-05 Force max component initial, final = 0.638352 4.74392e-05 Final line search alpha, max atom move = 1 4.74392e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32699 | 0.32699 | 0.32699 | 0.0 | 75.11 Neigh | 0.057341 | 0.057341 | 0.057341 | 0.0 | 13.17 Comm | 0.011261 | 0.011261 | 0.011261 | 0.0 | 2.59 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.10 Other | | 0.03921 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 182 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 : 1320271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320271 -235.34865 -235.34865 137.09488 68.930531 108.11169 234.24242 -235.34865 0 1320300 -235.34975 -235.34975 -8.0125083 -6.9763481 -6.8086802 -10.252497 -235.34975 0 1320400 -235.34983 -235.34983 -2.085688 -5.2917398 -5.5168516 4.5515274 -235.34983 0 1320500 -235.34987 -235.34987 3.1824582 4.5182462 4.5975677 0.43156063 -235.34987 0 1320600 -235.35001 -235.35001 -0.39303346 0.66685783 1.051212 -2.8971702 -235.35001 0 1320700 -235.35003 -235.35003 -2.1539075 -0.33576322 -3.9619912 -2.1639681 -235.35003 0 1320800 -235.35003 -235.35003 0.027397546 0.025632988 0.037559076 0.019000574 -235.35003 0 1320900 -235.35003 -235.35003 0.034428959 0.086209377 -0.082176331 0.09925383 -235.35003 0 1321000 -235.35003 -235.35003 0.0086470046 -0.0012862716 0.10314907 -0.075921789 -235.35003 0 1321100 -235.35003 -235.35003 8.4016282e-05 0.00074857142 -0.00027125554 -0.00022526704 -235.35003 0 1321130 -235.35003 -235.35003 2.4051217e-06 3.2093968e-06 2.3232931e-06 1.6826753e-06 -235.35003 0 Loop time of 0.950971 on 1 procs for 859 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.348648348 -235.350027776 -235.350027776 Force two-norm initial, final = 0.577766 2.95993e-08 Force max component initial, final = 0.502099 6.88283e-09 Final line search alpha, max atom move = 1 6.88283e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49156 | 0.49156 | 0.49156 | 0.0 | 51.69 Neigh | 0.28811 | 0.28811 | 0.28811 | 0.0 | 30.30 Comm | 0.043361 | 0.043361 | 0.043361 | 0.0 | 4.56 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.09 Other | | 0.1269 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 580 Dangerous builds = 553 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321130 -235.32706 -235.32706 97.781596 22.84211 85.497385 185.00529 -235.32706 0 1321200 -235.32787 -235.32787 -15.447292 -14.815683 -19.772824 -11.75337 -235.32787 0 1321300 -235.3279 -235.3279 0.30678181 -0.0042306465 0.56438867 0.36018741 -235.3279 0 1321400 -235.3279 -235.3279 0.18096231 0.083369092 0.21208517 0.24743268 -235.3279 0 1321500 -235.3279 -235.3279 0.54015201 0.61752641 0.72603938 0.27689023 -235.3279 0 1321600 -235.3279 -235.3279 0.037750481 0.011786404 -0.02493419 0.12639923 -235.3279 0 1321700 -235.3279 -235.3279 -0.0052952887 -0.033873373 -0.009296448 0.027283955 -235.3279 0 1321800 -235.3279 -235.3279 0.0041135715 -0.0035429511 0.00036882355 0.015514842 -235.3279 0 1321861 -235.3279 -235.3279 0.0014383398 0.0022211617 0.0021345466 -4.0688942e-05 -235.3279 0 Loop time of 0.595028 on 1 procs for 731 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.327064957 -235.327902721 -235.327902721 Force two-norm initial, final = 0.444134 7.66306e-06 Force max component initial, final = 0.396665 4.76474e-06 Final line search alpha, max atom move = 1 4.76474e-06 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40734 | 0.40734 | 0.40734 | 0.0 | 68.46 Neigh | 0.089847 | 0.089847 | 0.089847 | 0.0 | 15.10 Comm | 0.030348 | 0.030348 | 0.030348 | 0.0 | 5.10 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.12 Other | | 0.06665 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 132 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 : 1321861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321861 -235.29712 -235.29712 75.419736 -6.8307744 60.786873 172.30311 -235.29712 0 1321900 -235.29791 -235.29791 -6.2403845 -0.19139478 -7.0145724 -11.515186 -235.29791 0 1322000 -235.29796 -235.29796 -0.0064328565 -0.97477631 0.55981385 0.39566389 -235.29796 0 1322100 -235.29797 -235.29797 -0.533106 0.085076446 -0.81694131 -0.86745313 -235.29797 0 1322200 -235.29797 -235.29797 -0.029981195 -0.079822569 0.032166739 -0.042287755 -235.29797 0 1322300 -235.29797 -235.29797 0.0003755155 8.2483186e-05 0.0014993023 -0.00045523897 -235.29797 0 1322400 -235.29797 -235.29797 2.4559164e-07 -3.4541874e-06 -5.1352139e-06 9.3261761e-06 -235.29797 0 1322436 -235.29797 -235.29797 5.0541796e-07 5.2187961e-06 1.1330228e-05 -1.503277e-05 -235.29797 0 Loop time of 0.469959 on 1 procs for 575 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.297120154 -235.297966691 -235.297966691 Force two-norm initial, final = 0.397504 4.20404e-08 Force max component initial, final = 0.369497 3.22308e-08 Final line search alpha, max atom move = 1 3.22308e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33819 | 0.33819 | 0.33819 | 0.0 | 71.96 Neigh | 0.063389 | 0.063389 | 0.063389 | 0.0 | 13.49 Comm | 0.023331 | 0.023331 | 0.023331 | 0.0 | 4.96 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.11 Other | | 0.04441 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 104 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 : 1322436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322436 -235.26564 -235.26564 100.79306 30.183995 53.363212 218.83197 -235.26564 0 1322500 -235.26721 -235.26721 -3.3490202 0.42887347 -0.81215356 -9.6637806 -235.26721 0 1322600 -235.26728 -235.26728 -0.37089642 -0.19693189 0.99420013 -1.9099575 -235.26728 0 1322700 -235.26728 -235.26728 -0.14043828 -0.12173561 -0.10216972 -0.19740952 -235.26728 0 1322800 -235.26728 -235.26728 0.052113806 0.052300066 0.053372819 0.050668532 -235.26728 0 1322900 -235.26728 -235.26728 0.02217231 0.084529037 -0.014684787 -0.00332732 -235.26728 0 1322944 -235.26728 -235.26728 0.017563839 0.024810825 -0.0069616941 0.034842387 -235.26728 0 Loop time of 0.514912 on 1 procs for 508 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.265641579 -235.267280893 -235.267280893 Force two-norm initial, final = 0.495921 9.38456e-05 Force max component initial, final = 0.469338 7.4714e-05 Final line search alpha, max atom move = 1 7.4714e-05 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31444 | 0.31444 | 0.31444 | 0.0 | 61.07 Neigh | 0.12454 | 0.12454 | 0.12454 | 0.0 | 24.19 Comm | 0.029286 | 0.029286 | 0.029286 | 0.0 | 5.69 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.11 Other | | 0.046 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 168 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322944 -235.2435 -235.2435 134.93362 96.950726 40.863473 266.98665 -235.2435 0 1323000 -235.24651 -235.24651 0.87066 1.4934839 2.1561195 -1.0376234 -235.24651 0 1323100 -235.24657 -235.24657 -0.34841312 1.4052982 -1.5909135 -0.85962407 -235.24657 0 1323200 -235.24658 -235.24658 0.060145708 -0.054144873 0.20957982 0.025002174 -235.24658 0 1323300 -235.24658 -235.24658 -0.20713457 -0.16147849 -0.21969594 -0.24022927 -235.24658 0 1323400 -235.24658 -235.24658 -0.042069726 -0.056572118 -0.05030883 -0.019328229 -235.24658 0 1323476 -235.24658 -235.24658 0.0018990421 0.0042613372 0.0026214673 -0.0011856783 -235.24658 0 Loop time of 0.441745 on 1 procs for 532 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.243502312 -235.246579291 -235.246579291 Force two-norm initial, final = 0.627164 1.63627e-05 Force max component initial, final = 0.572727 9.14045e-06 Final line search alpha, max atom move = 1 9.14045e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30827 | 0.30827 | 0.30827 | 0.0 | 69.78 Neigh | 0.068485 | 0.068485 | 0.068485 | 0.0 | 15.50 Comm | 0.01068 | 0.01068 | 0.01068 | 0.0 | 2.42 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.11 Other | | 0.05371 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323476 -235.23958 -235.23958 112.75698 103.64998 25.289495 209.33146 -235.23958 0 1323500 -235.24123 -235.24123 4.1324107 45.744117 11.81229 -45.159174 -235.24123 0 1323600 -235.24134 -235.24134 0.9876362 1.4492499 -0.35726865 1.8709274 -235.24134 0 1323700 -235.24135 -235.24135 0.034917849 -0.010786502 0.12771903 -0.012178982 -235.24135 0 1323800 -235.24135 -235.24135 0.29348482 0.35671379 0.23561695 0.2881237 -235.24135 0 1323900 -235.24135 -235.24135 0.0039796922 -0.014361932 0.021230155 0.0050708528 -235.24135 0 1324000 -235.24135 -235.24135 -0.0011860888 0.00072594519 0.0014106983 -0.0056949099 -235.24135 0 1324100 -235.24135 -235.24135 -1.3662105e-05 -0.00019916419 0.00027803512 -0.00011985725 -235.24135 0 1324105 -235.24135 -235.24135 0.0014543817 0.0015975111 0.001491254 0.0012743801 -235.24135 0 Loop time of 0.559705 on 1 procs for 629 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.239581575 -235.241347739 -235.241347739 Force two-norm initial, final = 0.513013 5.47459e-06 Force max component initial, final = 0.449177 3.42754e-06 Final line search alpha, max atom move = 1 3.42754e-06 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36551 | 0.36551 | 0.36551 | 0.0 | 65.30 Neigh | 0.069472 | 0.069472 | 0.069472 | 0.0 | 12.41 Comm | 0.029362 | 0.029362 | 0.029362 | 0.0 | 5.25 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.12 Other | | 0.09455 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324105 -235.24048 -235.24048 20.094697 6.8520866 8.9613901 44.470615 -235.24048 0 1324200 -235.24055 -235.24055 0.33322834 0.24515167 0.19355267 0.56098067 -235.24055 0 1324300 -235.24055 -235.24055 -0.011511181 -0.0040370627 -0.03768712 0.0071906406 -235.24055 0 1324400 -235.24055 -235.24055 0.00040036938 -0.0043220629 0.005152641 0.00037053005 -235.24055 0 1324500 -235.24055 -235.24055 -9.8461881e-07 -6.8799034e-07 -9.5755701e-07 -1.3083091e-06 -235.24055 0 1324600 -235.24055 -235.24055 2.6279304e-09 -1.6077435e-07 4.0788298e-08 1.2786985e-07 -235.24055 0 1324620 -235.24055 -235.24055 -1.5674148e-09 3.2943991e-09 -1.5572406e-09 -6.4394031e-09 -235.24055 0 Loop time of 0.355559 on 1 procs for 515 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.240484234 -235.240547127 -235.240547127 Force two-norm initial, final = 0.0999961 1.9496e-11 Force max component initial, final = 0.095443 1.38195e-11 Final line search alpha, max atom move = 1 1.38195e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30188 | 0.30188 | 0.30188 | 0.0 | 84.90 Neigh | 0.0090556 | 0.0090556 | 0.0090556 | 0.0 | 2.55 Comm | 0.0076866 | 0.0076866 | 0.0076866 | 0.0 | 2.16 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.13 Other | | 0.0364 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 38 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 : 1324620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324620 -235.24038 -235.24038 4.055944 1.3299682 1.8258138 9.01205 -235.24038 0 1324700 -235.24038 -235.24038 0.010481574 -0.029141303 0.1238171 -0.063231071 -235.24038 0 1324800 -235.24038 -235.24038 -0.036724892 -0.050629163 -0.056714074 -0.0028314397 -235.24038 0 1324900 -235.24038 -235.24038 0.009830364 0.028467647 -0.0067016059 0.0077250512 -235.24038 0 1325000 -235.24038 -235.24038 0.00027156711 0.00044818958 6.9022863e-05 0.00029748888 -235.24038 0 1325054 -235.24038 -235.24038 4.731478e-05 0.0009948287 -0.0011207677 0.0002678833 -235.24038 0 Loop time of 0.327134 on 1 procs for 434 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.240379983 -235.240382543 -235.240382543 Force two-norm initial, final = 0.0202448 3.28772e-06 Force max component initial, final = 0.0193423 2.40549e-06 Final line search alpha, max atom move = 1 2.40549e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23763 | 0.23763 | 0.23763 | 0.0 | 72.64 Neigh | 0.0025697 | 0.0025697 | 0.0025697 | 0.0 | 0.79 Comm | 0.019086 | 0.019086 | 0.019086 | 0.0 | 5.83 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.12 Other | | 0.06739 | | | 20.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325054 -235.24084 -235.24084 -11.538764 -3.8303701 -5.2051053 -25.580817 -235.24084 0 1325100 -235.24086 -235.24086 -3.3176332 -3.021044 -3.0060997 -3.9257559 -235.24086 0 1325200 -235.24086 -235.24086 0.68220012 0.61797089 0.41271775 1.0159117 -235.24086 0 1325300 -235.24086 -235.24086 0.0002811365 0.00079033813 -0.00046640216 0.00051947354 -235.24086 0 1325400 -235.24086 -235.24086 1.5199688e-05 2.5151711e-05 1.849377e-05 1.9535834e-06 -235.24086 0 1325500 -235.24086 -235.24086 4.7864129e-06 5.7435959e-06 9.7231406e-06 -1.1074979e-06 -235.24086 0 1325583 -235.24086 -235.24086 -1.3912427e-06 -3.9737501e-06 -3.5452594e-06 3.3452814e-06 -235.24086 0 Loop time of 0.386899 on 1 procs for 529 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.240835318 -235.240856395 -235.240856395 Force two-norm initial, final = 0.0574956 1.35954e-08 Force max component initial, final = 0.0549036 8.52845e-09 Final line search alpha, max atom move = 1 8.52845e-09 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29936 | 0.29936 | 0.29936 | 0.0 | 77.37 Neigh | 0.016967 | 0.016967 | 0.016967 | 0.0 | 4.39 Comm | 0.0093565 | 0.0093565 | 0.0093565 | 0.0 | 2.42 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.12 Other | | 0.06065 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 80 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 : 1325583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325583 -235.24215 -235.24215 -40.986698 -27.465603 -12.496984 -82.997507 -235.24215 0 1325600 -235.24225 -235.24225 -19.363667 -19.197507 -19.182887 -19.710607 -235.24225 0 1325700 -235.24238 -235.24238 -2.9125601 -6.8310764 -6.5352773 4.6286733 -235.24238 0 1325800 -235.24243 -235.24243 -2.7000859 -0.47840494 -0.9726635 -6.6491891 -235.24243 0 1325900 -235.24244 -235.24244 -0.081603713 -0.096125177 0.036431691 -0.18511765 -235.24244 0 1326000 -235.24244 -235.24244 0.0073522946 0.017941721 0.023595103 -0.019479941 -235.24244 0 1326100 -235.24244 -235.24244 0.0023371068 -0.003896749 0.0019660361 0.0089420334 -235.24244 0 1326200 -235.24244 -235.24244 0.002201159 -0.011623431 0.011628409 0.0065984997 -235.24244 0 1326300 -235.24244 -235.24244 4.8625192e-05 -0.00026206673 0.00029715513 0.00011078717 -235.24244 0 1326400 -235.24244 -235.24244 0.0013261356 0.0014703925 0.0013223843 0.0011856301 -235.24244 0 1326500 -235.24244 -235.24244 3.7456151e-06 1.1099957e-05 1.4115908e-05 -1.397902e-05 -235.24244 0 1326600 -235.24244 -235.24244 1.0649354e-06 1.3709323e-06 1.209035e-06 6.1483897e-07 -235.24244 0 1326700 -235.24244 -235.24244 8.7219361e-09 3.5792348e-07 -6.6819074e-07 3.3643307e-07 -235.24244 0 1326800 -235.24244 -235.24244 -5.6630466e-09 6.698009e-08 -1.2293714e-07 3.8967907e-08 -235.24244 0 1326900 -235.24244 -235.24244 2.7321393e-09 3.4074988e-09 3.8996131e-09 8.8930613e-10 -235.24244 0 1326924 -235.24244 -235.24244 1.0033722e-08 1.0856426e-08 5.3476865e-09 1.3897054e-08 -235.24244 0 Loop time of 1.23682 on 1 procs for 1341 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.242149588 -235.242439305 -235.242439305 Force two-norm initial, final = 0.192706 3.95836e-11 Force max component initial, final = 0.178133 2.98286e-11 Final line search alpha, max atom move = 1 2.98286e-11 Iterations, force evaluations = 1341 2681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8671 | 0.8671 | 0.8671 | 0.0 | 70.11 Neigh | 0.17397 | 0.17397 | 0.17397 | 0.0 | 14.07 Comm | 0.059848 | 0.059848 | 0.059848 | 0.0 | 4.84 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.02 Modify | 0.013585 | 0.013585 | 0.013585 | 0.0 | 1.10 Other | | 0.1221 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 406 Dangerous builds = 385 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326924 -235.25171 -235.25171 -124.91323 -113.70718 -24.080972 -236.95153 -235.25171 0 1327000 -235.25441 -235.25441 6.0678814 3.7498015 4.4204365 10.033406 -235.25441 0 1327100 -235.25445 -235.25445 -5.0765581 -6.1030279 -5.7840976 -3.3425488 -235.25445 0 1327200 -235.2546 -235.2546 -3.7511198 0.55301578 -4.1235219 -7.6828534 -235.2546 0 1327300 -235.25462 -235.25462 -0.39892212 -0.45094026 -0.58809463 -0.15773146 -235.25462 0 1327400 -235.25462 -235.25462 0.052492088 0.09426673 -0.11659106 0.1798006 -235.25462 0 1327500 -235.25462 -235.25462 0.23225907 -0.044825258 0.27507738 0.46652509 -235.25462 0 1327600 -235.25462 -235.25462 0.026378457 0.065494744 0.0064999488 0.0071406771 -235.25462 0 1327700 -235.25462 -235.25462 0.038511738 0.037522914 0.079234392 -0.0012220932 -235.25462 0 1327800 -235.25462 -235.25462 0.038953623 0.052589836 0.033441946 0.030829089 -235.25462 0 1327900 -235.25462 -235.25462 0.0021277236 0.0020520485 -0.0017923964 0.0061235188 -235.25462 0 1328000 -235.25462 -235.25462 0.00029816511 -0.0028237357 0.01012007 -0.0064018394 -235.25462 0 1328003 -235.25462 -235.25462 5.0635411e-05 9.9492687e-05 -3.2573438e-05 8.4986985e-05 -235.25462 0 Loop time of 0.99345 on 1 procs for 1079 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.251712879 -235.254619299 -235.254619299 Force two-norm initial, final = 0.576485 4.06325e-06 Force max component initial, final = 0.508514 9.97114e-07 Final line search alpha, max atom move = 0.5 4.98557e-07 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59646 | 0.59646 | 0.59646 | 0.0 | 60.04 Neigh | 0.17521 | 0.17521 | 0.17521 | 0.0 | 17.64 Comm | 0.086888 | 0.086888 | 0.086888 | 0.0 | 8.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.11 Other | | 0.1336 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 442 Dangerous builds = 380 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328003 -235.27905 -235.27905 -119.71724 -77.36173 -35.746921 -246.04308 -235.27905 0 1328100 -235.28109 -235.28109 22.635525 28.916483 26.905539 12.084553 -235.28109 0 1328200 -235.2815 -235.2815 -4.3782915 1.2006878 -0.501236 -13.834326 -235.2815 0 1328300 -235.28155 -235.28155 0.21324634 0.16482102 -0.36792167 0.84283968 -235.28155 0 1328400 -235.28155 -235.28155 0.11839122 0.23868599 -0.2796674 0.39615506 -235.28155 0 1328500 -235.28155 -235.28155 0.024774991 -0.011070664 0.053444071 0.031951565 -235.28155 0 1328600 -235.28155 -235.28155 -0.00081397845 0.0012555292 -0.0068789347 0.0031814702 -235.28155 0 1328631 -235.28155 -235.28155 0.00047191228 0.00050302418 0.0033814041 -0.0024686914 -235.28155 0 Loop time of 0.656542 on 1 procs for 628 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.279054364 -235.281553469 -235.281553469 Force two-norm initial, final = 0.568936 1.1697e-05 Force max component initial, final = 0.527874 7.25059e-06 Final line search alpha, max atom move = 1 7.25059e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30899 | 0.30899 | 0.30899 | 0.0 | 47.06 Neigh | 0.22066 | 0.22066 | 0.22066 | 0.0 | 33.61 Comm | 0.046872 | 0.046872 | 0.046872 | 0.0 | 7.14 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.09 Other | | 0.07932 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 358 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328631 -235.31191 -235.31191 -80.658811 -10.545012 -46.171738 -185.25968 -235.31191 0 1328700 -235.31293 -235.31293 -1.8897372 -5.6145977 -4.8447282 4.7901142 -235.31293 0 1328800 -235.31303 -235.31303 3.7708179 6.4801451 2.5257672 2.3065413 -235.31303 0 1328900 -235.31304 -235.31304 0.081772843 0.25472745 0.040063501 -0.049472418 -235.31304 0 1329000 -235.31304 -235.31304 0.004175851 -0.033208544 0.14433512 -0.098599023 -235.31304 0 1329100 -235.31304 -235.31304 0.000100948 -0.0004530949 -1.1029688e-05 0.00076696859 -235.31304 0 1329200 -235.31304 -235.31304 5.2078326e-05 -0.00020854667 7.7429548e-05 0.0002873521 -235.31304 0 1329300 -235.31304 -235.31304 5.1631067e-07 9.2559176e-06 -7.249785e-06 -4.5720057e-07 -235.31304 0 1329368 -235.31304 -235.31304 3.4367054e-07 2.5879506e-07 4.7657489e-07 2.9564167e-07 -235.31304 0 Loop time of 0.636232 on 1 procs for 737 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31191286 -235.313043288 -235.313043288 Force two-norm initial, final = 0.416837 1.35422e-09 Force max component initial, final = 0.397369 1.02211e-09 Final line search alpha, max atom move = 1 1.02211e-09 Iterations, force evaluations = 737 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36986 | 0.36986 | 0.36986 | 0.0 | 58.13 Neigh | 0.11689 | 0.11689 | 0.11689 | 0.0 | 18.37 Comm | 0.045035 | 0.045035 | 0.045035 | 0.0 | 7.08 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.1037 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 258 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329368 -235.33905 -235.33905 -77.967259 -6.2433813 -65.915413 -161.74298 -235.33905 0 1329400 -235.33946 -235.33946 -32.338838 -41.692408 -41.178246 -14.14586 -235.33946 0 1329500 -235.33977 -235.33977 2.7828601 3.0067505 1.6690827 3.6727472 -235.33977 0 1329600 -235.33979 -235.33979 0.14792603 -0.22812825 0.84736838 -0.17546203 -235.33979 0 1329700 -235.33979 -235.33979 0.00012049178 0.038772728 -0.042654211 0.0042429578 -235.33979 0 1329800 -235.33979 -235.33979 0.00020566541 8.9516165e-05 9.6699165e-05 0.00043078091 -235.33979 0 1329900 -235.33979 -235.33979 0.00070918433 0.00063350241 0.00063383968 0.00086021089 -235.33979 0 1329985 -235.33979 -235.33979 0.00032274063 0.00030347665 0.00029891989 0.00036582535 -235.33979 0 Loop time of 0.547109 on 1 procs for 617 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339050886 -235.339787021 -235.339787021 Force two-norm initial, final = 0.379071 1.21025e-06 Force max component initial, final = 0.346875 7.84674e-07 Final line search alpha, max atom move = 1 7.84674e-07 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2758 | 0.2758 | 0.2758 | 0.0 | 50.41 Neigh | 0.14977 | 0.14977 | 0.14977 | 0.0 | 27.37 Comm | 0.013708 | 0.013708 | 0.013708 | 0.0 | 2.51 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.11 Other | | 0.1071 | | | 19.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 182 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 : 1329985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329985 -235.35638 -235.35638 -107.82106 -45.598833 -92.358111 -185.50625 -235.35638 0 1330000 -235.35711 -235.35711 -5.1258826 -16.197705 -13.605726 14.425783 -235.35711 0 1330100 -235.35726 -235.35726 -1.1042339 -3.5442093 1.7817785 -1.5502709 -235.35726 0 1330200 -235.35727 -235.35727 0.28332033 0.21687002 0.086815151 0.54627583 -235.35727 0 1330300 -235.35727 -235.35727 0.14868532 0.035617581 0.15744295 0.25299542 -235.35727 0 1330400 -235.35727 -235.35727 -0.0025031509 0.0082794659 0.04774725 -0.063536169 -235.35727 0 1330500 -235.35727 -235.35727 0.021380085 -0.013352815 0.03727689 0.040216181 -235.35727 0 1330600 -235.35727 -235.35727 -0.1230828 -0.10074288 -0.14034059 -0.12816492 -235.35727 0 1330700 -235.35727 -235.35727 -0.0014598858 0.019073428 -0.011119968 -0.012333117 -235.35727 0 1330800 -235.35727 -235.35727 -6.2851412e-05 -9.3493085e-05 -0.00021219134 0.00011713019 -235.35727 0 1330821 -235.35727 -235.35727 -1.9379275e-05 7.6412745e-06 -3.5370894e-06 -6.2242009e-05 -235.35727 0 Loop time of 0.615736 on 1 procs for 836 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.356380812 -235.357274204 -235.357274204 Force two-norm initial, final = 0.458511 5.38845e-07 Force max component initial, final = 0.39778 1.33475e-07 Final line search alpha, max atom move = 1 1.33475e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45365 | 0.45365 | 0.45365 | 0.0 | 73.68 Neigh | 0.030138 | 0.030138 | 0.030138 | 0.0 | 4.89 Comm | 0.014215 | 0.014215 | 0.014215 | 0.0 | 2.31 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.012982 | 0.012982 | 0.012982 | 0.0 | 2.11 Other | | 0.1046 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 1330821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330821 -235.36503 -235.36503 -143.46906 -87.612091 -113.49867 -229.29642 -235.36503 0 1330900 -235.36596 -235.36596 -7.9701622 -0.34549843 1.5802201 -25.145208 -235.36596 0 1331000 -235.36629 -235.36629 8.6344484 4.7293599 3.6101088 17.563876 -235.36629 0 1331100 -235.36641 -235.36641 -7.3829175 -9.3471836 -9.8370803 -2.9644885 -235.36641 0 1331200 -235.36659 -235.36659 -1.2694855 0.69977754 1.2730297 -5.7812638 -235.36659 0 1331300 -235.36668 -235.36668 6.7061518 4.6419131 8.2840059 7.1925363 -235.36668 0 1331400 -235.36669 -235.36669 0.0036505559 0.17225456 -0.19624251 0.034939616 -235.36669 0 1331500 -235.36669 -235.36669 0.0018754654 0.029197559 -0.0013321232 -0.02223904 -235.36669 0 1331600 -235.36669 -235.36669 -0.0019297151 -0.0026637468 -0.0026149332 -0.00051046534 -235.36669 0 1331700 -235.36669 -235.36669 -0.0020853355 -0.002016687 -0.0019132799 -0.0023260396 -235.36669 0 1331701 -235.36669 -235.36669 0.00035151256 0.0013808024 0.0023959582 -0.0027222229 -235.36669 0 Loop time of 1.0423 on 1 procs for 880 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.365027971 -235.366688976 -235.366688976 Force two-norm initial, final = 0.584313 8.6031e-06 Force max component initial, final = 0.491572 5.83619e-06 Final line search alpha, max atom move = 1 5.83619e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54088 | 0.54088 | 0.54088 | 0.0 | 51.89 Neigh | 0.33736 | 0.33736 | 0.33736 | 0.0 | 32.37 Comm | 0.046134 | 0.046134 | 0.046134 | 0.0 | 4.43 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.09 Other | | 0.1169 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 731 Dangerous builds = 658 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331701 -235.36973 -235.36973 -162.20266 -107.32269 -115.08854 -264.19676 -235.36973 0 1331800 -235.37155 -235.37155 -31.120179 -36.667969 -38.664814 -18.027753 -235.37155 0 1331900 -235.37205 -235.37205 -5.0481172 -0.326476 1.4794008 -16.297276 -235.37205 0 1332000 -235.37223 -235.37223 12.309457 9.3231961 8.0873874 19.517787 -235.37223 0 1332100 -235.37246 -235.37246 -3.060904 -7.1140138 -8.8304536 6.7617555 -235.37246 0 1332200 -235.37263 -235.37263 -0.61036814 -1.4885801 -1.884915 1.5423907 -235.37263 0 1332300 -235.37266 -235.37266 0.065023613 0.091887605 0.091267196 0.011916037 -235.37266 0 1332400 -235.37266 -235.37266 0.25986475 0.30914717 0.39514885 0.075298233 -235.37266 0 1332500 -235.37266 -235.37266 0.00036659734 0.0012195451 0.0087102051 -0.0088299581 -235.37266 0 1332600 -235.37266 -235.37266 0.0031934262 0.0060518363 0.0016895306 0.0018389116 -235.37266 0 1332659 -235.37266 -235.37266 -0.003410125 -0.0033126278 -0.0026664472 -0.0042513001 -235.37266 0 Loop time of 1.1584 on 1 procs for 958 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.369732514 -235.372661502 -235.372661502 Force two-norm initial, final = 0.665708 1.40373e-05 Force max component initial, final = 0.56621 9.11211e-06 Final line search alpha, max atom move = 1 9.11211e-06 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59624 | 0.59624 | 0.59624 | 0.0 | 51.47 Neigh | 0.38303 | 0.38303 | 0.38303 | 0.0 | 33.07 Comm | 0.044625 | 0.044625 | 0.044625 | 0.0 | 3.85 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.08 Other | | 0.1334 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 826 Dangerous builds = 731 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332659 -235.37382 -235.37382 -138.60554 -87.84575 -97.737672 -230.2332 -235.37382 0 1332700 -235.3748 -235.3748 38.669652 27.091843 19.940433 68.97668 -235.3748 0 1332800 -235.37549 -235.37549 -14.216789 -17.35415 -19.544904 -5.7513112 -235.37549 0 1332900 -235.37568 -235.37568 -4.6308844 -0.15304242 2.9765325 -16.716143 -235.37568 0 1333000 -235.37576 -235.37576 4.3218902 2.1860134 0.64499591 10.134661 -235.37576 0 1333100 -235.37596 -235.37596 -14.585657 -14.49333 -19.102674 -10.160966 -235.37596 0 1333200 -235.376 -235.376 -0.64042887 -0.54002568 -1.2976603 -0.083600603 -235.376 0 1333300 -235.376 -235.376 0.037347748 -0.0033334134 0.11517884 0.00019781609 -235.376 0 1333400 -235.376 -235.376 0.0073255449 0.0039533203 0.0016095928 0.016413722 -235.376 0 1333500 -235.376 -235.376 0.0050740796 0.0048801316 0.019940064 -0.0095979573 -235.376 0 1333600 -235.376 -235.376 0.0036000324 0.013451248 -0.0080411877 0.0053900367 -235.376 0 1333700 -235.376 -235.376 0.00076295399 -0.0015881386 0.001515409 0.0023615916 -235.376 0 1333723 -235.376 -235.376 -0.00029058739 -0.0003053162 -0.00027685554 -0.00028959041 -235.376 0 Loop time of 1.14026 on 1 procs for 1064 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.373822067 -235.376000412 -235.376000412 Force two-norm initial, final = 0.574265 1.6268e-06 Force max component initial, final = 0.493228 6.53729e-07 Final line search alpha, max atom move = 0.5 3.26865e-07 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58946 | 0.58946 | 0.58946 | 0.0 | 51.70 Neigh | 0.35979 | 0.35979 | 0.35979 | 0.0 | 31.55 Comm | 0.072564 | 0.072564 | 0.072564 | 0.0 | 6.36 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.09 Other | | 0.1173 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 735 Dangerous builds = 643 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333723 -235.36852 -235.36852 -58.110513 -34.173767 -63.367934 -76.789837 -235.36852 0 1333800 -235.36865 -235.36865 -0.38206658 -0.5278078 -0.68360388 0.065211951 -235.36865 0 1333900 -235.36866 -235.36866 0.24768187 0.33430798 0.018238959 0.39049868 -235.36866 0 1334000 -235.36866 -235.36866 0.089732552 0.072455313 -8.8374699e-05 0.19683072 -235.36866 0 1334065 -235.36866 -235.36866 0.0029997058 -0.0032813121 -0.0025636756 0.014844105 -235.36866 0 Loop time of 0.289696 on 1 procs for 342 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.368519927 -235.368657196 -235.368657196 Force two-norm initial, final = 0.226096 3.38157e-05 Force max component initial, final = 0.164454 3.1789e-05 Final line search alpha, max atom move = 1 3.1789e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19595 | 0.19595 | 0.19595 | 0.0 | 67.64 Neigh | 0.050601 | 0.050601 | 0.050601 | 0.0 | 17.47 Comm | 0.0077689 | 0.0077689 | 0.0077689 | 0.0 | 2.68 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.10 Other | | 0.03502 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 120 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334065 -235.34692 -235.34692 38.632151 10.435144 -0.31017268 105.77148 -235.34692 0 1334100 -235.34779 -235.34779 2.2007698 4.8861291 7.8501974 -6.1340172 -235.34779 0 1334200 -235.34785 -235.34785 1.662956 1.9622533 1.7842258 1.242389 -235.34785 0 1334300 -235.34785 -235.34785 -0.11217177 -0.12344432 -0.094546452 -0.11852453 -235.34785 0 1334400 -235.34785 -235.34785 -0.0257272 -0.0029056723 -0.020381681 -0.053894248 -235.34785 0 1334500 -235.34785 -235.34785 0.00021858922 -0.0050326131 -0.007928713 0.013617094 -235.34785 0 1334600 -235.34785 -235.34785 0.017413559 0.026610469 0.016003352 0.0096268564 -235.34785 0 1334700 -235.34785 -235.34785 0.0019562043 0.0011851991 0.0020511043 0.0026323095 -235.34785 0 1334800 -235.34785 -235.34785 6.6621731e-05 0.00019427195 2.6239532e-05 -2.0646293e-05 -235.34785 0 1334869 -235.34785 -235.34785 9.4975014e-05 9.1599506e-05 8.4664919e-05 0.00010866062 -235.34785 0 Loop time of 0.634776 on 1 procs for 804 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.346918309 -235.347847253 -235.347847253 Force two-norm initial, final = 0.23641 3.59643e-07 Force max component initial, final = 0.226493 2.32635e-07 Final line search alpha, max atom move = 1 2.32635e-07 Iterations, force evaluations = 804 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45387 | 0.45387 | 0.45387 | 0.0 | 71.50 Neigh | 0.044849 | 0.044849 | 0.044849 | 0.0 | 7.07 Comm | 0.030493 | 0.030493 | 0.030493 | 0.0 | 4.80 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.12 Other | | 0.1047 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 90 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334869 -235.31914 -235.31914 187.24727 105.8788 117.58916 338.27385 -235.31914 0 1334900 -235.32459 -235.32459 40.286448 48.637226 53.834927 18.38719 -235.32459 0 1335000 -235.32518 -235.32518 -13.443006 -11.26266 -9.8119082 -19.254451 -235.32518 0 1335100 -235.32543 -235.32543 -5.498765 -12.925455 -18.022562 14.451722 -235.32543 0 1335200 -235.32559 -235.32559 6.6136019 8.2929464 9.467045 2.0808142 -235.32559 0 1335300 -235.32624 -235.32624 -2.2813934 -2.2207001 -2.3052285 -2.3182515 -235.32624 0 1335400 -235.32628 -235.32628 -0.33245694 0.2810733 -0.11506996 -1.1633742 -235.32628 0 1335500 -235.32628 -235.32628 -0.026882756 -0.07197869 -0.010716261 0.0020466819 -235.32628 0 1335600 -235.32628 -235.32628 -0.078480436 -0.08968666 -0.12441132 -0.021343328 -235.32628 0 1335663 -235.32628 -235.32628 9.2556125e-05 -0.001189318 0.0021145752 -0.00064758883 -235.32628 0 Loop time of 1.01491 on 1 procs for 794 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319137295 -235.326278849 -235.326278849 Force two-norm initial, final = 0.813366 6.63722e-06 Force max component initial, final = 0.724443 4.53043e-06 Final line search alpha, max atom move = 1 4.53043e-06 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44674 | 0.44674 | 0.44674 | 0.0 | 44.02 Neigh | 0.38308 | 0.38308 | 0.38308 | 0.0 | 37.75 Comm | 0.076016 | 0.076016 | 0.076016 | 0.0 | 7.49 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.08 Other | | 0.1081 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 788 Dangerous builds = 726 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335663 -235.30893 -235.30893 227.64341 127.50719 163.39561 392.02745 -235.30893 0 1335700 -235.31411 -235.31411 -5.8495435 -14.216937 -16.843098 13.511405 -235.31411 0 1335800 -235.31448 -235.31448 10.119182 11.933903 12.514656 5.9089878 -235.31448 0 1335900 -235.31465 -235.31465 -10.49346 -8.602575 -8.0943418 -14.783463 -235.31465 0 1336000 -235.31475 -235.31475 -3.9046851 -7.9393935 -9.1339029 5.3592412 -235.31475 0 1336100 -235.31519 -235.31519 -3.3344477 -0.33126693 -2.1465605 -7.5255158 -235.31519 0 1336200 -235.31525 -235.31525 0.18311484 0.96050187 0.12573935 -0.5368967 -235.31525 0 1336300 -235.31527 -235.31527 -1.8039898 -2.7708951 -1.4742326 -1.1668419 -235.31527 0 1336400 -235.31527 -235.31527 -0.045150655 -0.11192663 -0.072335674 0.048810339 -235.31527 0 1336500 -235.31527 -235.31527 -0.012335255 -0.031487438 0.024852099 -0.030370427 -235.31527 0 1336600 -235.31527 -235.31527 -0.050155118 -0.065030753 -0.0020814538 -0.083353147 -235.31527 0 1336700 -235.31527 -235.31527 -0.036602597 -0.049104566 -0.020307621 -0.040395603 -235.31527 0 1336800 -235.31527 -235.31527 0.0017034869 -3.5772039e-05 0.00079140033 0.0043548325 -235.31527 0 1336894 -235.31527 -235.31527 0.002198248 0.0023254766 0.0023211782 0.0019480892 -235.31527 0 Loop time of 0.947494 on 1 procs for 1231 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308931002 -235.315266635 -235.315266635 Force two-norm initial, final = 0.962001 8.24347e-06 Force max component initial, final = 0.840077 4.98768e-06 Final line search alpha, max atom move = 1 4.98768e-06 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58451 | 0.58451 | 0.58451 | 0.0 | 61.69 Neigh | 0.21666 | 0.21666 | 0.21666 | 0.0 | 22.87 Comm | 0.049593 | 0.049593 | 0.049593 | 0.0 | 5.23 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.03 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.11 Other | | 0.0954 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 906 Dangerous builds = 849 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336894 -235.30031 -235.30031 175.22906 105.36311 132.90757 287.41649 -235.30031 0 1336900 -235.30174 -235.30174 -13.872865 73.541971 -69.383992 -45.776572 -235.30174 0 1337000 -235.30232 -235.30232 -18.880676 -15.445966 -14.897318 -26.298745 -235.30232 0 1337100 -235.30238 -235.30238 0.25091501 -2.6386529 -2.4710087 5.8624066 -235.30238 0 1337200 -235.30239 -235.30239 -0.045279374 0.021391 0.016467514 -0.17369664 -235.30239 0 1337300 -235.30239 -235.30239 -0.00011385538 -0.0027701329 0.0033146496 -0.00088608285 -235.30239 0 1337369 -235.30239 -235.30239 -2.8197388e-05 -0.00014675413 3.2049988e-05 3.0111979e-05 -235.30239 0 Loop time of 0.437437 on 1 procs for 475 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300312722 -235.302385194 -235.302385194 Force two-norm initial, final = 0.72085 5.28505e-07 Force max component initial, final = 0.616223 3.14813e-07 Final line search alpha, max atom move = 1 3.14813e-07 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24081 | 0.24081 | 0.24081 | 0.0 | 55.05 Neigh | 0.11467 | 0.11467 | 0.11467 | 0.0 | 26.21 Comm | 0.011312 | 0.011312 | 0.011312 | 0.0 | 2.59 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.11 Other | | 0.07011 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 194 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 : 1337369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337369 -235.28081 -235.28081 172.6155 99.038596 140.66323 278.14466 -235.28081 0 1337400 -235.28209 -235.28209 14.988323 18.717234 18.339951 7.907784 -235.28209 0 1337500 -235.28219 -235.28219 -6.3488998 -5.6860748 -5.6399568 -7.7206677 -235.28219 0 1337600 -235.28224 -235.28224 -1.868085 -4.9245402 -4.9947219 4.3150072 -235.28224 0 1337700 -235.28231 -235.28231 -8.6653905 -22.576049 -22.875648 19.455526 -235.28231 0 1337800 -235.28242 -235.28242 -0.44805678 -1.0872981 -1.0009282 0.74405595 -235.28242 0 1337900 -235.28243 -235.28243 0.073900683 -1.0992541 0.79080503 0.53015117 -235.28243 0 1338000 -235.28243 -235.28243 0.069770866 0.028853099 0.097315001 0.083144497 -235.28243 0 1338100 -235.28243 -235.28243 0.0039367353 0.0024555862 -0.0010360393 0.010390659 -235.28243 0 1338200 -235.28243 -235.28243 -0.00059041161 0.0021527181 -0.0088819892 0.0049580362 -235.28243 0 1338300 -235.28243 -235.28243 3.5788242e-06 5.011554e-06 0.00028426509 -0.00027854017 -235.28243 0 1338400 -235.28243 -235.28243 2.5230466e-06 4.0774413e-07 -8.317059e-06 1.5478455e-05 -235.28243 0 1338475 -235.28243 -235.28243 -2.2211284e-10 -4.7561918e-10 1.032684e-08 -1.0517559e-08 -235.28243 0 Loop time of 1.13393 on 1 procs for 1106 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.280806061 -235.282427586 -235.282427586 Force two-norm initial, final = 0.705846 5.29822e-10 Force max component initial, final = 0.596534 2.76333e-10 Final line search alpha, max atom move = 0.5 1.38167e-10 Iterations, force evaluations = 1106 2211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63534 | 0.63534 | 0.63534 | 0.0 | 56.03 Neigh | 0.29435 | 0.29435 | 0.29435 | 0.0 | 25.96 Comm | 0.075453 | 0.075453 | 0.075453 | 0.0 | 6.65 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.09 Other | | 0.1276 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 734 Dangerous builds = 704 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338475 -235.2531 -235.2531 174.85547 92.650647 140.98569 290.93009 -235.2531 0 1338500 -235.25461 -235.25461 -7.9718955 -10.596786 -6.5837365 -6.7351643 -235.25461 0 1338600 -235.25486 -235.25486 -0.93726527 0.33197405 -1.7790782 -1.3646916 -235.25486 0 1338700 -235.25488 -235.25488 3.9059497 4.6408509 3.7919233 3.2850749 -235.25488 0 1338800 -235.25489 -235.25489 -0.097906982 0.24814562 -0.32467401 -0.21719255 -235.25489 0 1338900 -235.25489 -235.25489 -0.075408215 -0.0732485 -0.078218404 -0.074757742 -235.25489 0 1339000 -235.25489 -235.25489 -0.028379999 -0.029516786 -0.033827516 -0.021795694 -235.25489 0 1339100 -235.25489 -235.25489 -0.0052835603 0.0061640689 -0.0053041255 -0.016710624 -235.25489 0 1339200 -235.25489 -235.25489 0.00048539847 -0.00040935502 -0.0016406848 0.0035062352 -235.25489 0 1339233 -235.25489 -235.25489 9.1303547e-05 -0.00016261909 0.0001321864 0.00030434333 -235.25489 0 Loop time of 0.611314 on 1 procs for 758 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.253095153 -235.25488798 -235.25488798 Force two-norm initial, final = 0.726543 1.87701e-06 Force max component initial, final = 0.624137 6.52858e-07 Final line search alpha, max atom move = 1 6.52858e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38734 | 0.38734 | 0.38734 | 0.0 | 63.36 Neigh | 0.10645 | 0.10645 | 0.10645 | 0.0 | 17.41 Comm | 0.031287 | 0.031287 | 0.031287 | 0.0 | 5.12 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.12 Other | | 0.08538 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 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 : 1339233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339233 -235.22156 -235.22156 191.71751 99.702552 141.91637 333.53361 -235.22156 0 1339300 -235.22389 -235.22389 9.6653186 12.139739 11.548574 5.3076424 -235.22389 0 1339400 -235.22414 -235.22414 -4.2352515 -0.48865667 -4.336475 -7.8806229 -235.22414 0 1339500 -235.2242 -235.2242 0.41181798 2.571154 -3.2455908 1.9098908 -235.2242 0 1339600 -235.2242 -235.2242 0.28606201 0.90451388 0.27887769 -0.32520553 -235.2242 0 1339700 -235.2242 -235.2242 0.087287991 0.20212957 0.24540564 -0.18567123 -235.2242 0 1339800 -235.2242 -235.2242 0.11480276 0.070871962 0.045014665 0.22852166 -235.2242 0 1339900 -235.2242 -235.2242 0.058146327 0.10044494 0.037570429 0.036423612 -235.2242 0 1340000 -235.2242 -235.2242 -0.002845446 0.0088255332 0.0061634706 -0.023525342 -235.2242 0 1340100 -235.2242 -235.2242 -0.00087995929 -0.0015959762 -0.0008866206 -0.00015728108 -235.2242 0 1340200 -235.2242 -235.2242 -0.00045364287 -0.0004626449 -0.0005212261 -0.00037705761 -235.2242 0 1340300 -235.2242 -235.2242 -2.7069549e-05 -0.00074806323 -0.0007676335 0.0014344881 -235.2242 0 1340308 -235.2242 -235.2242 -0.00014578672 -0.00012731844 -0.00017077878 -0.00013926295 -235.2242 0 Loop time of 0.973354 on 1 procs for 1075 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221560577 -235.224201288 -235.224201288 Force two-norm initial, final = 0.813647 6.02639e-07 Force max component initial, final = 0.715745 3.6657e-07 Final line search alpha, max atom move = 1 3.6657e-07 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60189 | 0.60189 | 0.60189 | 0.0 | 61.84 Neigh | 0.16846 | 0.16846 | 0.16846 | 0.0 | 17.31 Comm | 0.061378 | 0.061378 | 0.061378 | 0.0 | 6.31 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.12 Other | | 0.1403 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 310 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340308 -235.23431 -235.23431 -88.495839 -64.438958 -41.112645 -159.93591 -235.23431 0 1340400 -235.23506 -235.23506 -0.18735974 -3.5804788 -3.2919909 6.3103906 -235.23506 0 1340500 -235.23507 -235.23507 0.11297117 -0.080403655 0.4205217 -0.0012045319 -235.23507 0 1340600 -235.23507 -235.23507 -0.038650068 0.094712322 -0.22958047 0.018917942 -235.23507 0 1340700 -235.23507 -235.23507 -0.10147082 -0.054194796 -0.12550535 -0.12471232 -235.23507 0 1340800 -235.23507 -235.23507 -0.0058593383 -0.018354579 -0.0030233267 0.0037998904 -235.23507 0 1340801 -235.23507 -235.23507 -0.0019138533 2.9579594e-05 9.2938827e-05 -0.0058640783 -235.23507 0 Loop time of 0.413576 on 1 procs for 493 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.234309019 -235.235066868 -235.235066868 Force two-norm initial, final = 0.384222 1.62602e-05 Force max component initial, final = 0.343325 1.25894e-05 Final line search alpha, max atom move = 1 1.25894e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27141 | 0.27141 | 0.27141 | 0.0 | 65.62 Neigh | 0.043807 | 0.043807 | 0.043807 | 0.0 | 10.59 Comm | 0.010098 | 0.010098 | 0.010098 | 0.0 | 2.44 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.11 Other | | 0.08771 | | | 21.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 114 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 : 1340801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340801 -235.20416 -235.20416 196.788 128.87398 120.47172 341.01831 -235.20416 0 1340900 -235.20758 -235.20758 -8.6355805 -11.231967 -5.5772623 -9.0975119 -235.20758 0 1341000 -235.20762 -235.20762 -0.012035225 -0.064994106 -0.41585922 0.44474765 -235.20762 0 1341100 -235.20763 -235.20763 -0.28105357 -0.66111612 -0.29257771 0.11053311 -235.20763 0 1341200 -235.20763 -235.20763 0.19961894 0.22700336 0.18486661 0.18698686 -235.20763 0 1341300 -235.20763 -235.20763 0.0017218249 0.0018132421 -0.0051796284 0.0085318609 -235.20763 0 1341376 -235.20763 -235.20763 4.7882887e-07 0.00017909952 -1.5081037e-05 -0.00016258199 -235.20763 0 Loop time of 0.511075 on 1 procs for 575 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204158326 -235.20762894 -235.20762894 Force two-norm initial, final = 0.831622 6.02067e-07 Force max component initial, final = 0.731926 3.84572e-07 Final line search alpha, max atom move = 1 3.84572e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35239 | 0.35239 | 0.35239 | 0.0 | 68.95 Neigh | 0.06144 | 0.06144 | 0.06144 | 0.0 | 12.02 Comm | 0.01272 | 0.01272 | 0.01272 | 0.0 | 2.49 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.11 Other | | 0.08387 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 149 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341376 -235.18888 -235.18888 241.96711 195.06234 128.45241 402.38659 -235.18888 0 1341400 -235.19399 -235.19399 -27.058853 -2.9691457 -92.88628 14.678865 -235.19399 0 1341500 -235.19436 -235.19436 -2.459921 -3.1890632 -3.4374387 -0.75326128 -235.19436 0 1341600 -235.1944 -235.1944 0.015825109 0.030165642 -0.0093752799 0.026684964 -235.1944 0 1341700 -235.1944 -235.1944 -0.15573521 -0.12216988 -0.26111421 -0.08392153 -235.1944 0 1341800 -235.1944 -235.1944 0.14697179 0.11786901 0.19216694 0.13087941 -235.1944 0 1341900 -235.1944 -235.1944 -0.00045994113 0.0073675521 -0.0049904142 -0.0037569612 -235.1944 0 1342000 -235.1944 -235.1944 5.2157214e-06 -0.00014373746 0.0010294 -0.00087001539 -235.1944 0 1342083 -235.1944 -235.1944 -4.5477289e-05 -4.8982464e-05 -4.6090207e-05 -4.1359197e-05 -235.1944 0 Loop time of 0.601294 on 1 procs for 707 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.188876902 -235.194402276 -235.194402276 Force two-norm initial, final = 1.00907 3.91463e-07 Force max component initial, final = 0.863968 1.33188e-07 Final line search alpha, max atom move = 0.5 6.65942e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37131 | 0.37131 | 0.37131 | 0.0 | 61.75 Neigh | 0.092662 | 0.092662 | 0.092662 | 0.0 | 15.41 Comm | 0.071519 | 0.071519 | 0.071519 | 0.0 | 11.89 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.10 Other | | 0.06504 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 176 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342083 -235.19189 -235.19189 172.55506 141.78259 106.73023 269.15237 -235.19189 0 1342100 -235.19326 -235.19326 -10.831545 -10.832465 -10.719595 -10.942574 -235.19326 0 1342200 -235.1935 -235.1935 -4.6437949 -5.0542394 -5.0391374 -3.838008 -235.1935 0 1342300 -235.19353 -235.19353 -0.38259096 -0.22527749 -0.55550296 -0.36699243 -235.19353 0 1342400 -235.19353 -235.19353 0.025838629 -0.30628925 0.034554426 0.34925071 -235.19353 0 1342500 -235.19353 -235.19353 -0.0073431621 0.083866098 -0.030968631 -0.074926954 -235.19353 0 1342600 -235.19353 -235.19353 0.00097858913 -0.059681801 0.050942593 0.011674975 -235.19353 0 1342700 -235.19353 -235.19353 1.4127926e-06 -8.8788157e-05 -0.00017100214 0.00026402867 -235.19353 0 1342795 -235.19353 -235.19353 -8.9005343e-08 -2.4665278e-07 1.6842006e-07 -1.8878331e-07 -235.19353 0 Loop time of 0.592815 on 1 procs for 712 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.191891485 -235.193527495 -235.193527495 Force two-norm initial, final = 0.697703 3.83909e-08 Force max component initial, final = 0.578154 8.47175e-09 Final line search alpha, max atom move = 0.5 4.23587e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42068 | 0.42068 | 0.42068 | 0.0 | 70.96 Neigh | 0.089883 | 0.089883 | 0.089883 | 0.0 | 15.16 Comm | 0.014719 | 0.014719 | 0.014719 | 0.0 | 2.48 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.11 Other | | 0.06679 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 187 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 : 1342795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342795 -235.1931 -235.1931 96.828906 72.647131 71.972511 145.86708 -235.1931 0 1342800 -235.19334 -235.19334 -108.15501 -137.92429 -112.03369 -74.507046 -235.19334 0 1342900 -235.19347 -235.19347 -0.22698886 1.0530303 0.028660765 -1.7626577 -235.19347 0 1343000 -235.19347 -235.19347 0.10380031 -0.18278291 0.18354459 0.31063924 -235.19347 0 1343100 -235.19347 -235.19347 0.0010782035 0.0041257881 -0.016648767 0.015757589 -235.19347 0 1343151 -235.19347 -235.19347 -0.00019402256 -0.0002370796 -0.00010589079 -0.0002390973 -235.19347 0 Loop time of 0.26046 on 1 procs for 356 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193099782 -235.193468364 -235.193468364 Force two-norm initial, final = 0.384686 4.03553e-06 Force max component initial, final = 0.313406 8.34862e-07 Final line search alpha, max atom move = 0.5 4.17431e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22436 | 0.22436 | 0.22436 | 0.0 | 86.14 Neigh | 0.01112 | 0.01112 | 0.01112 | 0.0 | 4.27 Comm | 0.0062976 | 0.0062976 | 0.0062976 | 0.0 | 2.42 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.12 Other | | 0.01831 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343151 -235.19306 -235.19306 60.488232 44.561787 44.471455 92.431455 -235.19306 0 1343200 -235.19321 -235.19321 -5.5974928 -8.7285551 -7.9309107 -0.13301266 -235.19321 0 1343300 -235.19322 -235.19322 0.014367426 0.010877849 0.040972462 -0.0087480337 -235.19322 0 1343400 -235.19322 -235.19322 -0.039006019 -0.0050393336 -0.07822346 -0.033755265 -235.19322 0 1343500 -235.19322 -235.19322 -0.071911975 -0.093086333 -0.051326395 -0.071323197 -235.19322 0 1343574 -235.19322 -235.19322 -0.0031149392 -0.0034448485 -0.0029476054 -0.0029523636 -235.19322 0 Loop time of 0.336732 on 1 procs for 423 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193064717 -235.193216518 -235.193216518 Force two-norm initial, final = 0.241652 1.31766e-05 Force max component initial, final = 0.198621 7.40316e-06 Final line search alpha, max atom move = 1 7.40316e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29232 | 0.29232 | 0.29232 | 0.0 | 86.81 Neigh | 0.013256 | 0.013256 | 0.013256 | 0.0 | 3.94 Comm | 0.0076702 | 0.0076702 | 0.0076702 | 0.0 | 2.28 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.12 Other | | 0.02304 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 56 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 : 1343574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343574 -235.19307 -235.19307 25.811394 19.027415 19.024812 39.381955 -235.19307 0 1343600 -235.1931 -235.1931 -0.82135247 -0.76440645 0.21568176 -1.9153327 -235.1931 0 1343700 -235.1931 -235.1931 0.040531316 0.043508027 0.043138433 0.034947488 -235.1931 0 1343800 -235.1931 -235.1931 -0.0012940817 -0.0028331709 0.0003837538 -0.001432828 -235.1931 0 1343900 -235.1931 -235.1931 -9.6939087e-06 -7.6830982e-05 2.2684917e-05 2.5064339e-05 -235.1931 0 1343939 -235.1931 -235.1931 -2.2057389e-07 -7.3928752e-07 -6.9973222e-07 7.7729809e-07 -235.1931 0 Loop time of 0.279481 on 1 procs for 365 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193069998 -235.193097366 -235.193097366 Force two-norm initial, final = 0.103069 2.82232e-08 Force max component initial, final = 0.0846324 5.67883e-09 Final line search alpha, max atom move = 0.5 2.83941e-09 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18799 | 0.18799 | 0.18799 | 0.0 | 67.27 Neigh | 0.021295 | 0.021295 | 0.021295 | 0.0 | 7.62 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 6.53 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.12 Other | | 0.05153 | | | 18.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8420 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8420 Ave neighs/atom = 72.5862 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343939 -235.19314 -235.19314 -9.5200709 -7.023723 -7.0285335 -14.507956 -235.19314 0 1344000 -235.19314 -235.19314 -0.0026516366 0.014708942 -0.10863227 0.085968417 -235.19314 0 1344100 -235.19314 -235.19314 0.0035296455 0.028316754 -0.012462245 -0.0052655724 -235.19314 0 1344200 -235.19314 -235.19314 0.02909901 -0.012397748 0.074650709 0.02504407 -235.19314 0 1344300 -235.19314 -235.19314 -0.00033880693 -0.011939842 -0.0031259834 0.014049405 -235.19314 0 1344400 -235.19314 -235.19314 -7.6219402e-07 5.8093404e-05 -4.1953985e-05 -1.8426001e-05 -235.19314 0 1344500 -235.19314 -235.19314 -4.0777617e-08 -6.9028132e-08 -5.7207582e-09 -4.7583962e-08 -235.19314 0 1344505 -235.19314 -235.19314 3.063897e-09 -4.1942566e-08 -7.0920858e-09 5.8226343e-08 -235.19314 0 Loop time of 0.416256 on 1 procs for 566 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193140189 -235.193143884 -235.193143884 Force two-norm initial, final = 0.037997 4.08266e-10 Force max component initial, final = 0.0311788 1.25134e-10 Final line search alpha, max atom move = 0.5 6.25669e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32916 | 0.32916 | 0.32916 | 0.0 | 79.08 Neigh | 0.003396 | 0.003396 | 0.003396 | 0.0 | 0.82 Comm | 0.0093279 | 0.0093279 | 0.0093279 | 0.0 | 2.24 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.14 Other | | 0.07369 | | | 17.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 12 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 : 1344505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344505 -235.19326 -235.19326 -44.866772 -33.48872 -33.138743 -67.972853 -235.19326 0 1344600 -235.19334 -235.19334 -0.043685081 0.53817571 -1.1119863 0.44275531 -235.19334 0 1344700 -235.19334 -235.19334 -0.096726759 -0.32673328 0.25562116 -0.21906815 -235.19334 0 1344800 -235.19334 -235.19334 -0.023836241 -0.080039671 -0.03181349 0.040344437 -235.19334 0 1344900 -235.19334 -235.19334 -0.016994193 -0.019463278 -0.017573975 -0.013945327 -235.19334 0 1345000 -235.19334 -235.19334 -0.0042670437 -0.0056855384 -0.0042689256 -0.0028466671 -235.19334 0 1345100 -235.19334 -235.19334 8.1542221e-06 8.9762826e-06 -3.3543632e-05 4.9030016e-05 -235.19334 0 1345176 -235.19334 -235.19334 -1.1738438e-06 -7.3352194e-06 1.1372897e-05 -7.5592094e-06 -235.19334 0 Loop time of 0.560351 on 1 procs for 671 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193257027 -235.193339276 -235.193339276 Force two-norm initial, final = 0.178693 3.58437e-08 Force max component initial, final = 0.146078 2.44395e-08 Final line search alpha, max atom move = 1 2.44395e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41067 | 0.41067 | 0.41067 | 0.0 | 73.29 Neigh | 0.040635 | 0.040635 | 0.040635 | 0.0 | 7.25 Comm | 0.044488 | 0.044488 | 0.044488 | 0.0 | 7.94 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.012895 | 0.012895 | 0.012895 | 0.0 | 2.30 Other | | 0.05154 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 98 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 : 1345176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345176 -235.19331 -235.19331 -77.521597 -58.287601 -57.490093 -116.7871 -235.19331 0 1345200 -235.19351 -235.19351 -5.0714303 -5.1596554 -5.4328685 -4.6217671 -235.19351 0 1345300 -235.19355 -235.19355 0.46200542 0.70687329 -0.028949619 0.7080926 -235.19355 0 1345400 -235.19355 -235.19355 -0.025536667 -0.030660669 -0.033621253 -0.012328078 -235.19355 0 1345500 -235.19355 -235.19355 -0.028865148 -0.053689657 0.0019819583 -0.034887746 -235.19355 0 1345600 -235.19355 -235.19355 -2.9155391e-06 4.9653295e-05 -5.0199167e-05 -8.2007449e-06 -235.19355 0 1345661 -235.19355 -235.19355 -5.50314e-05 -5.6857618e-05 -5.5103195e-05 -5.3133385e-05 -235.19355 0 Loop time of 0.393218 on 1 procs for 485 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19330749 -235.193547025 -235.193547025 Force two-norm initial, final = 0.308 2.07631e-07 Force max component initial, final = 0.250968 1.22168e-07 Final line search alpha, max atom move = 1 1.22168e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27258 | 0.27258 | 0.27258 | 0.0 | 69.32 Neigh | 0.017785 | 0.017785 | 0.017785 | 0.0 | 4.52 Comm | 0.037321 | 0.037321 | 0.037321 | 0.0 | 9.49 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.11 Other | | 0.06499 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 80 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 : 1345661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345661 -235.19291 -235.19291 -116.76398 -90.994139 -87.173581 -172.12423 -235.19291 0 1345700 -235.19317 -235.19317 -18.196388 -23.092593 -22.449345 -9.0472274 -235.19317 0 1345800 -235.19332 -235.19332 -3.2769297 0.50959051 0.10203561 -10.442415 -235.19332 0 1345900 -235.19338 -235.19338 5.7787328 3.9112453 4.0637739 9.3611793 -235.19338 0 1346000 -235.19345 -235.19345 -5.5988964 -6.5806568 -4.9957152 -5.2203171 -235.19345 0 1346100 -235.19347 -235.19347 0.0065602205 -0.86940718 0.72778801 0.16129984 -235.19347 0 1346200 -235.19347 -235.19347 0.10344126 0.17164936 -0.20610194 0.34477636 -235.19347 0 1346300 -235.19347 -235.19347 0.0053863577 0.0063221751 -0.016602883 0.026439781 -235.19347 0 1346400 -235.19347 -235.19347 -0.0035563323 0.0014020139 -0.003833246 -0.0082377647 -235.19347 0 1346500 -235.19347 -235.19347 8.8725568e-05 -7.2800862e-05 -0.00060927153 0.0009482491 -235.19347 0 1346600 -235.19347 -235.19347 -0.00079674784 -0.00055421168 -0.00084618045 -0.00098985138 -235.19347 0 1346700 -235.19347 -235.19347 2.4035821e-05 4.8604794e-05 3.4734078e-05 -1.1231409e-05 -235.19347 0 1346718 -235.19347 -235.19347 -2.1151296e-09 -2.0602189e-08 3.5743009e-09 1.0682499e-08 -235.19347 0 Loop time of 1.1268 on 1 procs for 1057 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192909259 -235.193468874 -235.193468874 Force two-norm initial, final = 0.460466 8.92397e-09 Force max component initial, final = 0.369847 1.59738e-09 Final line search alpha, max atom move = 0.5 7.98692e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68371 | 0.68371 | 0.68371 | 0.0 | 60.68 Neigh | 0.29431 | 0.29431 | 0.29431 | 0.0 | 26.12 Comm | 0.046204 | 0.046204 | 0.046204 | 0.0 | 4.10 Output | 0.012388 | 0.012388 | 0.012388 | 0.0 | 1.10 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.09 Other | | 0.08918 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 652 Dangerous builds = 629 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346718 -235.19573 -235.19573 -209.08615 -178.33651 -120.85848 -328.06345 -235.19573 0 1346800 -235.19775 -235.19775 -14.447557 -36.282315 -30.31122 23.250865 -235.19775 0 1346900 -235.19853 -235.19853 15.405612 21.711219 19.953787 4.5518299 -235.19853 0 1347000 -235.19881 -235.19881 -12.362874 -11.356357 -11.551817 -14.180449 -235.19881 0 1347100 -235.19912 -235.19912 -2.3984486 -0.66208887 -1.1126369 -5.4206199 -235.19912 0 1347200 -235.19927 -235.19927 0.48401824 -0.63918638 -0.23735738 2.3285985 -235.19927 0 1347300 -235.19932 -235.19932 -0.071076065 0.14411198 -0.38850771 0.031167537 -235.19932 0 1347400 -235.19932 -235.19932 -0.043169109 -0.18154094 0.13089705 -0.07886344 -235.19932 0 1347500 -235.19932 -235.19932 -0.0024162789 -0.00071542529 -0.0017571002 -0.0047763112 -235.19932 0 1347600 -235.19932 -235.19932 0.00032917033 0.0022376995 0.00032089763 -0.0015710861 -235.19932 0 1347643 -235.19932 -235.19932 8.0290527e-06 1.2032734e-06 6.3872824e-05 -4.098894e-05 -235.19932 0 Loop time of 1.00344 on 1 procs for 925 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195733002 -235.199315906 -235.199315906 Force two-norm initial, final = 0.849826 2.22302e-07 Force max component initial, final = 0.704798 1.37119e-07 Final line search alpha, max atom move = 1 1.37119e-07 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40762 | 0.40762 | 0.40762 | 0.0 | 40.62 Neigh | 0.44532 | 0.44532 | 0.44532 | 0.0 | 44.38 Comm | 0.034104 | 0.034104 | 0.034104 | 0.0 | 3.40 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.09 Other | | 0.1153 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 792 Dangerous builds = 686 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347643 -235.21651 -235.21651 -233.67 -176.58589 -137.35855 -387.06556 -235.21651 0 1347700 -235.21897 -235.21897 -47.073796 -61.078447 -56.640894 -23.502047 -235.21897 0 1347800 -235.2203 -235.2203 -8.4784756 2.647494 -0.20872411 -27.874197 -235.2203 0 1347900 -235.22073 -235.22073 17.982506 12.137623 13.393539 28.416357 -235.22073 0 1348000 -235.2211 -235.2211 -7.6426703 -3.8621844 -4.8152149 -14.250612 -235.2211 0 1348100 -235.22127 -235.22127 -4.7929809 -6.0119397 -5.6486106 -2.7183924 -235.22127 0 1348200 -235.2214 -235.2214 0.11966025 0.20801565 0.043349074 0.10761602 -235.2214 0 1348300 -235.2214 -235.2214 0.0055422137 0.21603493 0.72199626 -0.92140455 -235.2214 0 1348400 -235.2214 -235.2214 -0.021866767 -0.021833826 -0.039726589 -0.0040398855 -235.2214 0 1348500 -235.2214 -235.2214 -0.12391002 -0.16946215 -0.11272669 -0.089541224 -235.2214 0 1348598 -235.2214 -235.2214 -0.0027587804 -0.0026920847 0.0012189837 -0.0068032401 -235.2214 0 Loop time of 0.892643 on 1 procs for 955 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.21651307 -235.221397799 -235.221397799 Force two-norm initial, final = 0.968812 1.94907e-05 Force max component initial, final = 0.831247 1.46127e-05 Final line search alpha, max atom move = 1 1.46127e-05 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4966 | 0.4966 | 0.4966 | 0.0 | 55.63 Neigh | 0.24968 | 0.24968 | 0.24968 | 0.0 | 27.97 Comm | 0.044627 | 0.044627 | 0.044627 | 0.0 | 5.00 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.10 Other | | 0.1007 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 786 Dangerous builds = 686 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348598 -235.24946 -235.24946 -180.96106 -110.53476 -123.85399 -308.49444 -235.24946 0 1348600 -235.24969 -235.24969 89.357467 114.54151 108.07877 45.452128 -235.24969 0 1348700 -235.25124 -235.25124 -20.097838 -18.357194 -18.476844 -23.459475 -235.25124 0 1348800 -235.25149 -235.25149 -3.4924138 -10.772428 -9.5932956 9.8884824 -235.25149 0 1348900 -235.2516 -235.2516 7.6796474 11.675899 10.956051 0.40699172 -235.2516 0 1349000 -235.25182 -235.25182 3.8925158 11.602996 5.7837151 -5.7091642 -235.25182 0 1349100 -235.25188 -235.25188 1.4217526 0.67442157 2.3259754 1.2648608 -235.25188 0 1349200 -235.25189 -235.25189 -0.16501329 0.21818013 -0.5620206 -0.1511994 -235.25189 0 1349300 -235.25189 -235.25189 0.0055170347 0.016457961 0.010586193 -0.01049305 -235.25189 0 1349400 -235.25189 -235.25189 -0.015958931 -0.014728656 -0.017032136 -0.016116 -235.25189 0 1349445 -235.25189 -235.25189 0.0017189477 -0.0030520149 0.0028997302 0.0053091278 -235.25189 0 Loop time of 1.03062 on 1 procs for 847 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.249457636 -235.251885689 -235.251885689 Force two-norm initial, final = 0.758014 1.59065e-05 Force max component initial, final = 0.662224 1.13985e-05 Final line search alpha, max atom move = 1 1.13985e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52121 | 0.52121 | 0.52121 | 0.0 | 50.57 Neigh | 0.34544 | 0.34544 | 0.34544 | 0.0 | 33.52 Comm | 0.086472 | 0.086472 | 0.086472 | 0.0 | 8.39 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.08 Other | | 0.07653 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 746 Dangerous builds = 670 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349445 -235.27863 -235.27863 -161.3245 -95.280038 -129.27773 -259.41573 -235.27863 0 1349500 -235.27935 -235.27935 -10.604357 0.84051012 -0.026386975 -32.627194 -235.27935 0 1349600 -235.2797 -235.2797 11.412212 6.0879463 6.2496239 21.899065 -235.2797 0 1349700 -235.27982 -235.27982 -8.3944454 -10.490031 -10.321506 -4.3717992 -235.27982 0 1349800 -235.27995 -235.27995 -49.967677 -55.223661 -54.451371 -40.227998 -235.27995 0 1349900 -235.28005 -235.28005 0.53733501 1.4942058 2.5339846 -2.4161853 -235.28005 0 1350000 -235.28007 -235.28007 -0.0019409289 -0.33821557 0.26195735 0.07043544 -235.28007 0 1350100 -235.28007 -235.28007 0.10063553 0.13714086 0.22776222 -0.062996492 -235.28007 0 1350200 -235.28007 -235.28007 0.0076301655 0.013242795 0.013962718 -0.0043150172 -235.28007 0 1350300 -235.28007 -235.28007 0.00078416445 0.00038910118 0.0018454292 0.00011796295 -235.28007 0 1350400 -235.28007 -235.28007 0.00015875051 0.00024332719 0.0001889407 4.3983641e-05 -235.28007 0 1350500 -235.28007 -235.28007 -3.8717843e-07 8.2781618e-05 -5.9673674e-05 -2.4269479e-05 -235.28007 0 1350515 -235.28007 -235.28007 -6.2603767e-09 1.0230524e-07 -1.5271182e-07 3.162545e-08 -235.28007 0 Loop time of 1.21366 on 1 procs for 1070 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.278632879 -235.280070053 -235.280070053 Force two-norm initial, final = 0.658508 1.79623e-08 Force max component initial, final = 0.556696 4.22509e-09 Final line search alpha, max atom move = 0.5 2.11254e-09 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63352 | 0.63352 | 0.63352 | 0.0 | 52.20 Neigh | 0.37306 | 0.37306 | 0.37306 | 0.0 | 30.74 Comm | 0.094554 | 0.094554 | 0.094554 | 0.0 | 7.79 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.09 Other | | 0.1113 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 803 Dangerous builds = 771 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350515 -235.29956 -235.29956 -157.94869 -96.475048 -135.85143 -241.5196 -235.29956 0 1350600 -235.30075 -235.30075 -11.035177 -8.301704 -7.5167174 -17.28711 -235.30075 0 1350700 -235.30079 -235.30079 -1.3480042 -0.88390008 -0.86562584 -2.2944865 -235.30079 0 1350800 -235.30079 -235.30079 0.12693272 0.03720464 0.19634909 0.14724443 -235.30079 0 1350900 -235.30079 -235.30079 -0.022191298 0.16139587 -0.069215325 -0.15875444 -235.30079 0 1351000 -235.30079 -235.30079 -0.060269615 -0.040087801 -0.091949366 -0.048771677 -235.30079 0 1351100 -235.30079 -235.30079 -0.042427934 0.00355479 -0.084061058 -0.046777532 -235.30079 0 1351200 -235.30079 -235.30079 -0.0017943329 -0.021775408 0.019073556 -0.0026811464 -235.30079 0 1351300 -235.30079 -235.30079 0.0082239179 0.013798749 0.00089562342 0.0099773811 -235.30079 0 1351400 -235.30079 -235.30079 5.1262369e-07 -1.4445996e-06 -3.3740116e-07 3.3198718e-06 -235.30079 0 1351402 -235.30079 -235.30079 5.9516538e-05 7.2995961e-05 4.3981377e-05 6.1572276e-05 -235.30079 0 Loop time of 0.703082 on 1 procs for 887 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.299564653 -235.300788759 -235.300788759 Force two-norm initial, final = 0.632348 2.25671e-07 Force max component initial, final = 0.518149 1.56523e-07 Final line search alpha, max atom move = 1 1.56523e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4629 | 0.4629 | 0.4629 | 0.0 | 65.84 Neigh | 0.077204 | 0.077204 | 0.077204 | 0.0 | 10.98 Comm | 0.028733 | 0.028733 | 0.028733 | 0.0 | 4.09 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.12 Other | | 0.1332 | | | 18.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 160 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 : 1351402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351402 -235.31249 -235.31249 -157.60386 -100.68204 -131.82043 -240.30912 -235.31249 0 1351500 -235.31391 -235.31391 1.5276906 3.4866702 3.6417834 -2.5453817 -235.31391 0 1351600 -235.31398 -235.31398 0.19618492 0.036874749 0.2330941 0.31858592 -235.31398 0 1351700 -235.31398 -235.31398 0.1092229 0.18712468 -0.0087867322 0.14933075 -235.31398 0 1351800 -235.31398 -235.31398 -0.039266136 0.087685742 -0.22406211 0.018577961 -235.31398 0 1351900 -235.31398 -235.31398 -0.002670181 -0.0054425912 -0.0022330774 -0.00033487444 -235.31398 0 1352000 -235.31398 -235.31398 0.00058456228 -0.00091817375 0.0041691581 -0.0014972975 -235.31398 0 1352046 -235.31398 -235.31398 -0.0012073817 -0.0018184596 -0.0012375226 -0.00056616286 -235.31398 0 Loop time of 0.580921 on 1 procs for 644 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.312489433 -235.313980081 -235.313980081 Force two-norm initial, final = 0.629292 5.06234e-06 Force max component initial, final = 0.515408 3.89814e-06 Final line search alpha, max atom move = 1 3.89814e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37588 | 0.37588 | 0.37588 | 0.0 | 64.70 Neigh | 0.068849 | 0.068849 | 0.068849 | 0.0 | 11.85 Comm | 0.041622 | 0.041622 | 0.041622 | 0.0 | 7.16 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.11 Other | | 0.0938 | | | 16.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 172 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 : 1352046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352046 -235.32068 -235.32068 -148.55325 -91.83228 -113.94402 -239.88346 -235.32068 0 1352100 -235.32144 -235.32144 -30.357038 -27.621926 -27.265467 -36.18372 -235.32144 0 1352200 -235.32201 -235.32201 -7.9144056 -17.264628 -19.198294 12.719705 -235.32201 0 1352300 -235.32228 -235.32228 10.320345 13.756585 14.506319 2.6981317 -235.32228 0 1352400 -235.32246 -235.32246 1.601832 -26.561081 -32.619769 63.986345 -235.32246 0 1352500 -235.32285 -235.32285 -1.9485398 -7.0808657 10.624315 -9.389069 -235.32285 0 1352600 -235.32287 -235.32287 -0.063095371 0.080103218 -0.076532186 -0.19285715 -235.32287 0 1352700 -235.32287 -235.32287 -0.14720322 -0.10671261 -0.080601791 -0.25429527 -235.32287 0 1352800 -235.32287 -235.32287 0.18823838 0.16947934 0.25222937 0.14300643 -235.32287 0 1352900 -235.32287 -235.32287 -0.026476597 0.0062423589 -0.051178122 -0.034494027 -235.32287 0 1353000 -235.32287 -235.32287 -0.080712683 -0.18002326 -0.042755794 -0.019358994 -235.32287 0 1353100 -235.32287 -235.32287 -0.00044470348 -0.015654289 0.00064634593 0.013673833 -235.32287 0 1353200 -235.32287 -235.32287 -0.00011739189 -0.00011285529 -0.0001597187 -7.9601681e-05 -235.32287 0 1353245 -235.32287 -235.32287 0.00083891788 0.00092223752 0.00091784769 0.00067666844 -235.32287 0 Loop time of 0.953205 on 1 procs for 1199 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.320682903 -235.322874343 -235.322874343 Force two-norm initial, final = 0.606427 3.14846e-06 Force max component initial, final = 0.514333 1.97621e-06 Final line search alpha, max atom move = 1 1.97621e-06 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45224 | 0.45224 | 0.45224 | 0.0 | 47.44 Neigh | 0.29963 | 0.29963 | 0.29963 | 0.0 | 31.43 Comm | 0.062161 | 0.062161 | 0.062161 | 0.0 | 6.52 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.13 Other | | 0.1377 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 709 Dangerous builds = 617 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353245 -235.32878 -235.32878 -141.66924 -73.620411 -104.97277 -246.41454 -235.32878 0 1353300 -235.33269 -235.33269 -2.9939035 -0.52616659 -0.50073535 -7.9548087 -235.33269 0 1353400 -235.33275 -235.33275 4.0874603 2.3799737 1.3591656 8.5232417 -235.33275 0 1353500 -235.33279 -235.33279 -4.8733576 -5.9442288 -6.6345783 -2.0412657 -235.33279 0 1353600 -235.33291 -235.33291 -15.941954 -38.601485 -52.536829 43.312452 -235.33291 0 1353700 -235.33319 -235.33319 0.63532208 0.60074085 0.98777834 0.31744704 -235.33319 0 1353800 -235.33319 -235.33319 -0.0097807952 -0.064710206 -0.04475383 0.08012165 -235.33319 0 1353900 -235.33319 -235.33319 -0.23275206 -0.28808409 -0.26859687 -0.14157522 -235.33319 0 1354000 -235.33319 -235.33319 -0.025136138 -0.031459107 -0.015738832 -0.028210474 -235.33319 0 1354100 -235.33319 -235.33319 -0.015737893 -0.012407787 -0.016541251 -0.018264641 -235.33319 0 1354200 -235.33319 -235.33319 -0.0090917481 -0.0067154394 -0.011412098 -0.0091477063 -235.33319 0 1354300 -235.33319 -235.33319 -0.00040645515 0.0063608435 0.00088029609 -0.0084605051 -235.33319 0 1354400 -235.33319 -235.33319 -0.00022465193 -0.00011673373 -1.2465107e-05 -0.00054475695 -235.33319 0 1354500 -235.33319 -235.33319 -4.9184061e-06 -3.6689117e-05 1.4818021e-05 7.1158774e-06 -235.33319 0 1354574 -235.33319 -235.33319 2.1764382e-06 2.7639305e-06 1.4101191e-06 2.355265e-06 -235.33319 0 Loop time of 1.1485 on 1 procs for 1329 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328776774 -235.333193915 -235.333193915 Force two-norm initial, final = 0.601463 8.34921e-09 Force max component initial, final = 0.528142 5.91843e-09 Final line search alpha, max atom move = 1 5.91843e-09 Iterations, force evaluations = 1329 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69709 | 0.69709 | 0.69709 | 0.0 | 60.70 Neigh | 0.28849 | 0.28849 | 0.28849 | 0.0 | 25.12 Comm | 0.064754 | 0.064754 | 0.064754 | 0.0 | 5.64 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.11 Other | | 0.09668 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 666 Dangerous builds = 575 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354574 -235.3455 -235.3455 -91.752461 -46.700283 -59.18521 -169.37189 -235.3455 0 1354600 -235.34747 -235.34747 6.8278902 13.854564 11.609955 -4.9808484 -235.34747 0 1354700 -235.34772 -235.34772 -0.97534627 -0.61704913 -1.0334225 -1.2755672 -235.34772 0 1354800 -235.34773 -235.34773 -0.11053702 -0.12762873 -0.10782484 -0.096157485 -235.34773 0 1354900 -235.34773 -235.34773 -0.068674489 -0.074260124 0.042646292 -0.17440964 -235.34773 0 1355000 -235.34773 -235.34773 0.31897492 0.40960521 0.29340156 0.25391797 -235.34773 0 1355100 -235.34773 -235.34773 -0.074936125 -0.06869467 -0.060090127 -0.09602358 -235.34773 0 1355200 -235.34773 -235.34773 -0.00025103485 0.00088684623 0.0030403411 -0.0046802919 -235.34773 0 1355300 -235.34773 -235.34773 -0.00092324835 -0.00097909098 0.00017193827 -0.0019625923 -235.34773 0 1355400 -235.34773 -235.34773 -0.00040123361 -0.00067587672 -0.00021941455 -0.00030840955 -235.34773 0 1355500 -235.34773 -235.34773 -8.8462413e-07 -0.00017862165 0.00011335816 6.2609619e-05 -235.34773 0 1355600 -235.34773 -235.34773 8.3523407e-07 3.6978148e-07 8.5442938e-07 1.2814914e-06 -235.34773 0 1355642 -235.34773 -235.34773 -1.2402127e-06 -7.0514048e-07 -1.7024326e-06 -1.3130649e-06 -235.34773 0 Loop time of 0.630329 on 1 procs for 1068 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.345497394 -235.347731776 -235.347731776 Force two-norm initial, final = 0.405534 4.85011e-09 Force max component initial, final = 0.362812 3.64636e-09 Final line search alpha, max atom move = 1 3.64636e-09 Iterations, force evaluations = 1068 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43372 | 0.43372 | 0.43372 | 0.0 | 68.81 Neigh | 0.083113 | 0.083113 | 0.083113 | 0.0 | 13.19 Comm | 0.020716 | 0.020716 | 0.020716 | 0.0 | 3.29 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.04 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.17 Other | | 0.09147 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 159 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 : 1355642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355642 -235.35434 -235.35434 25.279643 22.715764 23.265896 29.857268 -235.35434 0 1355700 -235.35438 -235.35438 0.22517612 0.50677446 0.26572615 -0.09697224 -235.35438 0 1355800 -235.35438 -235.35438 -0.054311411 -0.077764375 -0.041278027 -0.043891831 -235.35438 0 1355900 -235.35438 -235.35438 0.0012216561 0.00056582112 -0.00042753354 0.0035266806 -235.35438 0 1355998 -235.35438 -235.35438 0.00030759048 0.00014401942 0.00043636285 0.00034238916 -235.35438 0 Loop time of 0.139209 on 1 procs for 356 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.3543423 -235.354381369 -235.354381369 Force two-norm initial, final = 0.0954215 3.10844e-06 Force max component initial, final = 0.0639378 9.34488e-07 Final line search alpha, max atom move = 0.5 4.67244e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10447 | 0.10447 | 0.10447 | 0.0 | 75.04 Neigh | 0.0076039 | 0.0076039 | 0.0076039 | 0.0 | 5.46 Comm | 0.0063756 | 0.0063756 | 0.0063756 | 0.0 | 4.58 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.04 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.24 Other | | 0.02037 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 34 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 : 1355998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355998 -235.34967 -235.34967 123.76194 81.911605 79.752136 209.62208 -235.34967 0 1356000 -235.34981 -235.34981 21.987517 21.412241 24.341244 20.209065 -235.34981 0 1356100 -235.35128 -235.35128 -2.4955595 -1.5262253 -0.91638289 -5.0440702 -235.35128 0 1356200 -235.3513 -235.3513 -0.050591331 0.100013 -0.1613034 -0.090483583 -235.3513 0 1356300 -235.3513 -235.3513 -0.021033987 -0.068243981 -0.029159244 0.034301265 -235.3513 0 1356400 -235.3513 -235.3513 -0.0043453608 -0.007628821 -0.0084900735 0.0030828122 -235.3513 0 1356500 -235.3513 -235.3513 0.0013646887 -0.001169137 -0.001659198 0.0069224011 -235.3513 0 1356546 -235.3513 -235.3513 0.00083522871 0.0005709503 0.00052295629 0.0014117795 -235.3513 0 Loop time of 0.353402 on 1 procs for 548 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.349666663 -235.351304142 -235.351304142 Force two-norm initial, final = 0.516463 3.47441e-06 Force max component initial, final = 0.448915 3.02309e-06 Final line search alpha, max atom move = 1 3.02309e-06 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28026 | 0.28026 | 0.28026 | 0.0 | 79.30 Neigh | 0.032452 | 0.032452 | 0.032452 | 0.0 | 9.18 Comm | 0.011102 | 0.011102 | 0.011102 | 0.0 | 3.14 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.14 Other | | 0.029 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 142 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356546 -235.34215 -235.34215 177.49286 118.83972 109.42127 304.21758 -235.34215 0 1356600 -235.34494 -235.34494 -3.9411088 0.76489109 2.9013805 -15.489598 -235.34494 0 1356700 -235.34514 -235.34514 16.439797 11.459754 9.1145989 28.745039 -235.34514 0 1356800 -235.34558 -235.34558 0.79265382 1.3455316 1.6403833 -0.6079535 -235.34558 0 1356900 -235.34561 -235.34561 0.8182715 0.32555317 0.80262607 1.3266353 -235.34561 0 1357000 -235.34561 -235.34561 -0.069504557 -0.093102094 -0.2521973 0.13678572 -235.34561 0 1357100 -235.34561 -235.34561 -0.122918 -0.13294053 -0.037371369 -0.1984421 -235.34561 0 1357200 -235.34561 -235.34561 -0.13545312 -0.1664933 -0.013316786 -0.22654928 -235.34561 0 1357300 -235.34561 -235.34561 0.00023302138 0.0089056674 -0.00050986159 -0.0076967417 -235.34561 0 1357358 -235.34561 -235.34561 8.3456252e-05 1.0419318e-05 2.5488393e-05 0.00021446104 -235.34561 0 Loop time of 0.836832 on 1 procs for 812 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.342151314 -235.34560936 -235.34560936 Force two-norm initial, final = 0.746369 1.18145e-06 Force max component initial, final = 0.651695 4.59374e-07 Final line search alpha, max atom move = 1 4.59374e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50208 | 0.50208 | 0.50208 | 0.0 | 60.00 Neigh | 0.19287 | 0.19287 | 0.19287 | 0.0 | 23.05 Comm | 0.050442 | 0.050442 | 0.050442 | 0.0 | 6.03 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.09 Other | | 0.0905 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 427 Dangerous builds = 385 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357358 -235.33495 -235.33495 157.78232 103.57463 104.02653 265.74578 -235.33495 0 1357400 -235.33677 -235.33677 -0.056847383 1.2591965 -0.68998189 -0.73975676 -235.33677 0 1357500 -235.33694 -235.33694 -0.21902218 -0.42739942 -0.44640338 0.21673625 -235.33694 0 1357600 -235.33695 -235.33695 0.1327303 0.18601414 0.24041056 -0.028233799 -235.33695 0 1357700 -235.33695 -235.33695 0.026836502 -0.064563699 0.075524917 0.069548287 -235.33695 0 1357800 -235.33695 -235.33695 0.066836501 0.13668119 0.074020516 -0.010192201 -235.33695 0 1357900 -235.33695 -235.33695 0.0038275558 0.0037964177 -0.0028152681 0.010501518 -235.33695 0 1358000 -235.33695 -235.33695 0.00063488944 0.00053701972 0.0010706878 0.00029696075 -235.33695 0 1358017 -235.33695 -235.33695 -0.0029280934 -0.0078419715 -0.0054376913 0.0044953827 -235.33695 0 Loop time of 0.388387 on 1 procs for 659 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334950466 -235.336948385 -235.336948385 Force two-norm initial, final = 0.656572 2.48223e-05 Force max component initial, final = 0.569524 1.68143e-05 Final line search alpha, max atom move = 1 1.68143e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27618 | 0.27618 | 0.27618 | 0.0 | 71.11 Neigh | 0.05944 | 0.05944 | 0.05944 | 0.0 | 15.30 Comm | 0.013055 | 0.013055 | 0.013055 | 0.0 | 3.36 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.16 Other | | 0.03895 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 112 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358017 -235.31968 -235.31968 123.65321 62.825235 95.359529 212.77485 -235.31968 0 1358100 -235.3207 -235.3207 4.8311351 4.4566567 4.1443263 5.8924222 -235.3207 0 1358200 -235.32073 -235.32073 -0.93987989 4.3964271 -5.0973957 -2.1186711 -235.32073 0 1358300 -235.32074 -235.32074 0.10931133 0.13938394 0.044984718 0.14356534 -235.32074 0 1358400 -235.32074 -235.32074 0.0061427785 0.0056316907 -0.05307491 0.065871555 -235.32074 0 1358500 -235.32074 -235.32074 0.0063193064 0.043267422 -0.0018228839 -0.022486619 -235.32074 0 1358600 -235.32074 -235.32074 0.0084591806 0.0062734425 0.010375422 0.0087286768 -235.32074 0 1358683 -235.32074 -235.32074 0.0012919384 0.0055059157 -0.0023445258 0.00071442514 -235.32074 0 Loop time of 0.267544 on 1 procs for 666 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319680767 -235.320739656 -235.320739656 Force two-norm initial, final = 0.52174 1.59793e-05 Force max component initial, final = 0.456154 1.18094e-05 Final line search alpha, max atom move = 1 1.18094e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19037 | 0.19037 | 0.19037 | 0.0 | 71.15 Neigh | 0.028413 | 0.028413 | 0.028413 | 0.0 | 10.62 Comm | 0.01254 | 0.01254 | 0.01254 | 0.0 | 4.69 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.22 Other | | 0.03553 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358683 -235.29456 -235.29456 99.438372 29.167173 79.853616 189.29433 -235.29456 0 1358700 -235.29521 -235.29521 -8.6578025 -16.97596 -8.5350899 -0.46235787 -235.29521 0 1358800 -235.29529 -235.29529 -2.0212941 0.75586921 0.6928994 -7.5126509 -235.29529 0 1358900 -235.29539 -235.29539 1.636589 1.4000948 1.3844082 2.125264 -235.29539 0 1359000 -235.29542 -235.29542 0.11805061 -0.015718824 0.12106694 0.24880372 -235.29542 0 1359100 -235.29542 -235.29542 0.028921002 0.044547198 0.065855038 -0.023639231 -235.29542 0 1359200 -235.29542 -235.29542 -0.0096458641 -0.010004588 0.0037737125 -0.022706716 -235.29542 0 1359300 -235.29542 -235.29542 -0.0014813626 0.0038335617 -0.003906603 -0.0043710464 -235.29542 0 1359325 -235.29542 -235.29542 0.0038186625 0.006982059 0.014055163 -0.0095812351 -235.29542 0 Loop time of 0.599978 on 1 procs for 642 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.294563676 -235.295424904 -235.295424904 Force two-norm initial, final = 0.44913 4.12098e-05 Force max component initial, final = 0.405915 3.01396e-05 Final line search alpha, max atom move = 1 3.01396e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37441 | 0.37441 | 0.37441 | 0.0 | 62.40 Neigh | 0.14076 | 0.14076 | 0.14076 | 0.0 | 23.46 Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 3.00 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.10 Other | | 0.06607 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 404 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359325 -235.26329 -235.26329 97.707247 21.869833 65.901361 205.35055 -235.26329 0 1359400 -235.26444 -235.26444 -0.80645148 4.7126431 -9.2184074 2.0864099 -235.26444 0 1359500 -235.26447 -235.26447 -0.16732434 -0.18924733 0.010899383 -0.32362507 -235.26447 0 1359600 -235.26447 -235.26447 -0.039234891 -0.058773837 0.091175744 -0.15010658 -235.26447 0 1359700 -235.26447 -235.26447 0.002743339 0.0036358289 0.0019223026 0.0026718857 -235.26447 0 1359739 -235.26447 -235.26447 0.0025145257 0.0024345404 0.0025262199 0.0025828169 -235.26447 0 Loop time of 0.379932 on 1 procs for 414 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.263294435 -235.264471411 -235.264471411 Force two-norm initial, final = 0.470839 9.59356e-06 Force max component initial, final = 0.440428 5.53852e-06 Final line search alpha, max atom move = 1 5.53852e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2514 | 0.2514 | 0.2514 | 0.0 | 66.17 Neigh | 0.06225 | 0.06225 | 0.06225 | 0.0 | 16.38 Comm | 0.0095906 | 0.0095906 | 0.0095906 | 0.0 | 2.52 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.11 Other | | 0.0562 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 114 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359739 -235.23419 -235.23419 133.6938 74.288865 62.674274 264.11827 -235.23419 0 1359800 -235.23634 -235.23634 -3.1338223 0.91399999 0.088391234 -10.403858 -235.23634 0 1359900 -235.23644 -235.23644 9.6130092 6.710203 7.2957852 14.833039 -235.23644 0 1360000 -235.23649 -235.23649 -6.5160052 -8.1820575 -7.8314484 -3.5345096 -235.23649 0 1360100 -235.23657 -235.23657 -2.2304189 -1.859585 -1.9194767 -2.9121949 -235.23657 0 1360200 -235.23667 -235.23667 0.19552576 -0.4836137 0.45150995 0.61868102 -235.23667 0 1360300 -235.23669 -235.23669 0.052114532 0.19672017 -0.079198478 0.038821908 -235.23669 0 1360400 -235.23669 -235.23669 0.10667622 0.10451963 0.060895235 0.15461379 -235.23669 0 1360500 -235.23669 -235.23669 -0.00041122682 -0.0011182358 -0.0015081665 0.0013927219 -235.23669 0 1360600 -235.23669 -235.23669 -0.030905339 -0.0027963564 -0.034208751 -0.05571091 -235.23669 0 1360700 -235.23669 -235.23669 -0.00089289318 -0.003556014 0.0034071305 -0.002529796 -235.23669 0 1360790 -235.23669 -235.23669 -0.00014042246 -0.00085636705 0.00071102373 -0.00027592406 -235.23669 0 Loop time of 1.14166 on 1 procs for 1051 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.234192746 -235.236686093 -235.236686093 Force two-norm initial, final = 0.613102 2.55347e-06 Force max component initial, final = 0.566574 1.8374e-06 Final line search alpha, max atom move = 1 1.8374e-06 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56557 | 0.56557 | 0.56557 | 0.0 | 49.54 Neigh | 0.35366 | 0.35366 | 0.35366 | 0.0 | 30.98 Comm | 0.048524 | 0.048524 | 0.048524 | 0.0 | 4.25 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.08 Other | | 0.1728 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 714 Dangerous builds = 625 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360790 -235.21926 -235.21926 155.9367 130.64041 47.601746 289.56796 -235.21926 0 1360800 -235.22216 -235.22216 -1.8066971 -2.7759666 9.7833463 -12.427471 -235.22216 0 1360900 -235.22262 -235.22262 -1.9231038 -5.1246585 -5.1023199 4.457667 -235.22262 0 1361000 -235.22275 -235.22275 -1.5755407 -4.3948186 -4.376476 4.0446725 -235.22275 0 1361100 -235.22284 -235.22284 -2.6454605 -2.785702 -2.2950218 -2.8556576 -235.22284 0 1361200 -235.22285 -235.22285 0.59147887 1.0340951 0.88722784 -0.14688635 -235.22285 0 1361300 -235.22285 -235.22285 -0.085558463 0.087682919 -0.36233121 0.017972897 -235.22285 0 1361400 -235.22285 -235.22285 0.082640744 0.0073834718 0.13835278 0.10218598 -235.22285 0 1361500 -235.22285 -235.22285 -0.031329922 -0.047538999 -0.028819549 -0.017631218 -235.22285 0 1361600 -235.22285 -235.22285 0.026515033 0.019893262 0.028516438 0.031135399 -235.22285 0 1361700 -235.22285 -235.22285 2.296588e-05 2.9845772e-05 3.6140598e-05 2.9112706e-06 -235.22285 0 1361800 -235.22285 -235.22285 1.4659866e-05 1.9672967e-05 1.1429385e-05 1.2877245e-05 -235.22285 0 1361900 -235.22285 -235.22285 -4.9877222e-07 -7.2267953e-07 -2.7748842e-07 -4.961487e-07 -235.22285 0 1361977 -235.22285 -235.22285 1.3457008e-08 2.1621502e-08 7.0751966e-09 1.1674325e-08 -235.22285 0 Loop time of 1.08966 on 1 procs for 1187 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.219260094 -235.222847839 -235.222847839 Force two-norm initial, final = 0.700419 5.49022e-11 Force max component initial, final = 0.621341 4.63913e-11 Final line search alpha, max atom move = 1 4.63913e-11 Iterations, force evaluations = 1187 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68942 | 0.68942 | 0.68942 | 0.0 | 63.27 Neigh | 0.22005 | 0.22005 | 0.22005 | 0.0 | 20.19 Comm | 0.071693 | 0.071693 | 0.071693 | 0.0 | 6.58 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.10 Other | | 0.1072 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 479 Dangerous builds = 445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361977 -235.22023 -235.22023 74.004842 61.089746 24.168259 136.75652 -235.22023 0 1362000 -235.22081 -235.22081 -4.7011923 -6.3432169 -3.1603278 -4.6000322 -235.22081 0 1362100 -235.22087 -235.22087 -0.67775614 -1.240706 -0.24585918 -0.54670323 -235.22087 0 1362200 -235.22087 -235.22087 -0.36188788 -0.59640223 -0.28929747 -0.19996394 -235.22087 0 1362300 -235.22087 -235.22087 0.0010207395 -0.0044408642 -0.00022917057 0.0077322532 -235.22087 0 1362392 -235.22087 -235.22087 0.0024958135 0.0028194954 0.00046371149 0.0042042335 -235.22087 0 Loop time of 0.323285 on 1 procs for 415 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.220232828 -235.22087446 -235.22087446 Force two-norm initial, final = 0.33032 1.11154e-05 Force max component initial, final = 0.293542 9.02351e-06 Final line search alpha, max atom move = 1 9.02351e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24446 | 0.24446 | 0.24446 | 0.0 | 75.62 Neigh | 0.016434 | 0.016434 | 0.016434 | 0.0 | 5.08 Comm | 0.0077925 | 0.0077925 | 0.0077925 | 0.0 | 2.41 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.13 Other | | 0.05413 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 72 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 : 1362392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362392 -235.22021 -235.22021 22.227322 11.872286 10.901068 43.908612 -235.22021 0 1362400 -235.22025 -235.22025 1.517297 1.9049939 1.1887805 1.4581166 -235.22025 0 1362500 -235.22026 -235.22026 0.28388839 -0.10943996 0.045162085 0.91594304 -235.22026 0 1362600 -235.22026 -235.22026 -0.012833595 -0.011961151 0.0038676055 -0.030407238 -235.22026 0 1362700 -235.22026 -235.22026 -0.0015505857 -0.00029439083 0.00014021855 -0.0044975848 -235.22026 0 1362800 -235.22026 -235.22026 -0.00031615378 -0.00031352255 -0.00032070742 -0.00031423135 -235.22026 0 1362900 -235.22026 -235.22026 -2.0986946e-07 6.4882169e-07 -1.4084468e-06 1.3001671e-07 -235.22026 0 1362922 -235.22026 -235.22026 -8.737349e-07 1.7229421e-06 -4.4375274e-06 9.3380583e-08 -235.22026 0 Loop time of 0.402642 on 1 procs for 530 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.220206152 -235.220259674 -235.220259674 Force two-norm initial, final = 0.101548 1.03196e-08 Force max component initial, final = 0.0942598 9.52666e-09 Final line search alpha, max atom move = 1 9.52666e-09 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34358 | 0.34358 | 0.34358 | 0.0 | 85.33 Neigh | 0.0048261 | 0.0048261 | 0.0048261 | 0.0 | 1.20 Comm | 0.024245 | 0.024245 | 0.024245 | 0.0 | 6.02 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.13 Other | | 0.02937 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362922 -235.22016 -235.22016 3.8064738 2.1013171 1.9181512 7.3999531 -235.22016 0 1363000 -235.22016 -235.22016 0.018682011 0.016627469 0.029890528 0.0095280347 -235.22016 0 1363100 -235.22016 -235.22016 0.011551899 0.016135719 5.6137617e-05 0.01846384 -235.22016 0 1363200 -235.22016 -235.22016 0.025249841 0.0096832395 0.027199061 0.038867224 -235.22016 0 1363300 -235.22016 -235.22016 0.0037168199 -0.0026062254 -0.015227075 0.02898376 -235.22016 0 1363400 -235.22016 -235.22016 2.9596742e-06 -1.4157239e-05 5.7094766e-05 -3.4058504e-05 -235.22016 0 1363496 -235.22016 -235.22016 1.6387181e-08 1.8626137e-08 -9.0217392e-09 3.9557144e-08 -235.22016 0 Loop time of 0.408853 on 1 procs for 574 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.220155345 -235.220156878 -235.220156878 Force two-norm initial, final = 0.0172116 3.6763e-10 Force max component initial, final = 0.0158862 1.20943e-10 Final line search alpha, max atom move = 1 1.20943e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33478 | 0.33478 | 0.33478 | 0.0 | 81.88 Neigh | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.28 Comm | 0.0088546 | 0.0088546 | 0.0088546 | 0.0 | 2.17 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.14 Other | | 0.0634 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363496 -235.22055 -235.22055 -14.694571 -8.0004503 -7.1551241 -28.928138 -235.22055 0 1363500 -235.22055 -235.22055 7.5276869 9.4327958 9.7911922 3.3590727 -235.22055 0 1363600 -235.22057 -235.22057 0.068405239 0.067445252 -0.16649455 0.30426502 -235.22057 0 1363700 -235.22057 -235.22057 -0.18938746 -0.16346914 -0.22516395 -0.17952928 -235.22057 0 1363800 -235.22057 -235.22057 -0.035386763 0.022339613 -0.075908684 -0.052591217 -235.22057 0 1363900 -235.22057 -235.22057 0.00014184142 -0.00012161933 2.6828075e-05 0.00052031551 -235.22057 0 1364000 -235.22057 -235.22057 -9.053381e-06 -5.666896e-06 5.8777639e-06 -2.7371011e-05 -235.22057 0 1364100 -235.22057 -235.22057 -5.7461797e-08 -1.263731e-07 -5.8847178e-08 1.2834884e-08 -235.22057 0 1364200 -235.22057 -235.22057 7.4704055e-09 9.6894357e-09 6.3302409e-09 6.3915398e-09 -235.22057 0 1364210 -235.22057 -235.22057 -8.7666972e-12 -3.7953589e-09 -2.1328449e-09 5.9019038e-09 -235.22057 0 Loop time of 0.525517 on 1 procs for 714 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.220547733 -235.220571409 -235.220571409 Force two-norm initial, final = 0.0669781 1.62162e-11 Force max component initial, final = 0.0621033 1.26707e-11 Final line search alpha, max atom move = 1 1.26707e-11 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41459 | 0.41459 | 0.41459 | 0.0 | 78.89 Neigh | 0.0036869 | 0.0036869 | 0.0036869 | 0.0 | 0.70 Comm | 0.011449 | 0.011449 | 0.011449 | 0.0 | 2.18 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.12 Other | | 0.095 | | | 18.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364210 -235.22138 -235.22138 -33.886436 -20.076537 -15.095606 -66.487166 -235.22138 0 1364300 -235.22152 -235.22152 -0.031539208 -0.23570485 0.57725798 -0.43617076 -235.22152 0 1364400 -235.22152 -235.22152 -0.027534668 -0.023066907 -0.034457747 -0.025079351 -235.22152 0 1364500 -235.22152 -235.22152 -0.00076121118 0.0023076161 0.0020616187 -0.0066528684 -235.22152 0 1364556 -235.22152 -235.22152 0.0031112887 0.0043285375 0.0037200631 0.0012852656 -235.22152 0 Loop time of 0.299172 on 1 procs for 346 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221380875 -235.221521343 -235.221521343 Force two-norm initial, final = 0.154335 1.29798e-05 Force max component initial, final = 0.142732 9.29158e-06 Final line search alpha, max atom move = 1 9.29158e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24353 | 0.24353 | 0.24353 | 0.0 | 81.40 Neigh | 0.026344 | 0.026344 | 0.026344 | 0.0 | 8.81 Comm | 0.0069461 | 0.0069461 | 0.0069461 | 0.0 | 2.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.13 Other | | 0.02193 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364556 -235.22679 -235.22679 -115.22265 -106.83445 -26.89241 -211.9411 -235.22679 0 1364600 -235.22888 -235.22888 7.1149696 7.1581758 7.1602297 7.0265032 -235.22888 0 1364700 -235.2291 -235.2291 -0.15088311 0.13824918 0.29260876 -0.88350726 -235.2291 0 1364800 -235.2291 -235.2291 -0.28640919 -0.37957856 -0.14577815 -0.33387085 -235.2291 0 1364900 -235.2291 -235.2291 0.099387652 0.091963347 0.11479334 0.091406269 -235.2291 0 1364993 -235.2291 -235.2291 3.3462301e-06 7.6458523e-05 0.00018449772 -0.00025091756 -235.2291 0 Loop time of 0.434569 on 1 procs for 437 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.226793728 -235.229103671 -235.229103671 Force two-norm initial, final = 0.520438 1.62649e-06 Force max component initial, final = 0.45496 5.58576e-07 Final line search alpha, max atom move = 1 5.58576e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27738 | 0.27738 | 0.27738 | 0.0 | 63.83 Neigh | 0.086755 | 0.086755 | 0.086755 | 0.0 | 19.96 Comm | 0.011026 | 0.011026 | 0.011026 | 0.0 | 2.54 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.10 Other | | 0.05887 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 156 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364993 -235.24911 -235.24911 -145.48913 -114.44723 -45.400348 -276.61981 -235.24911 0 1365000 -235.25037 -235.25037 7.8919567 3.3911241 -6.618276 26.903022 -235.25037 0 1365100 -235.25217 -235.25217 -1.8791544 -5.8506736 -5.0195007 5.2327112 -235.25217 0 1365200 -235.25221 -235.25221 3.7199948 5.7836993 5.3319324 0.044352701 -235.25221 0 1365300 -235.25235 -235.25235 0.78528094 0.30311591 2.0332441 0.019482842 -235.25235 0 1365400 -235.2524 -235.2524 -0.021686193 -0.16089099 0.29505333 -0.19922092 -235.2524 0 1365500 -235.25241 -235.25241 0.16367301 0.15964672 0.24008239 0.091289907 -235.25241 0 1365600 -235.25241 -235.25241 0.10638551 0.090242342 0.063677623 0.16523655 -235.25241 0 1365700 -235.25241 -235.25241 0.14120951 0.17559221 0.13332044 0.11471589 -235.25241 0 1365800 -235.25241 -235.25241 0.0032879916 0.052262287 -8.2238616e-05 -0.042316074 -235.25241 0 1365825 -235.25241 -235.25241 -0.013577359 -0.010246316 -0.018289462 -0.012196301 -235.25241 0 Loop time of 0.907524 on 1 procs for 832 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.249110811 -235.252405687 -235.252405687 Force two-norm initial, final = 0.659784 5.67406e-05 Force max component initial, final = 0.593639 3.92231e-05 Final line search alpha, max atom move = 1 3.92231e-05 Iterations, force evaluations = 832 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43699 | 0.43699 | 0.43699 | 0.0 | 48.15 Neigh | 0.31779 | 0.31779 | 0.31779 | 0.0 | 35.02 Comm | 0.072865 | 0.072865 | 0.072865 | 0.0 | 8.03 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.013507 | 0.013507 | 0.013507 | 0.0 | 1.49 Other | | 0.06622 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 519 Dangerous builds = 447 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365825 -235.28179 -235.28179 -108.5819 -48.212365 -55.399448 -222.13388 -235.28179 0 1365900 -235.2829 -235.2829 -8.5832863 -20.257339 -19.057205 13.564685 -235.2829 0 1366000 -235.28315 -235.28315 7.4767632 10.138088 9.7880091 2.504192 -235.28315 0 1366100 -235.28322 -235.28322 -5.9674696 -5.4751927 -5.4795092 -6.9477069 -235.28322 0 1366200 -235.28332 -235.28332 -1.5222893 -2.7910982 -2.6539965 0.87822666 -235.28332 0 1366300 -235.28339 -235.28339 3.6614666 1.6693111 1.8482738 7.466815 -235.28339 0 1366400 -235.28339 -235.28339 -0.0083890194 -0.33022216 0.17367518 0.13137992 -235.28339 0 1366500 -235.28339 -235.28339 -0.15360234 -0.084231897 -0.021333348 -0.35524177 -235.28339 0 1366600 -235.28339 -235.28339 -0.017212216 -0.014953412 -0.016531277 -0.02015196 -235.28339 0 1366700 -235.28339 -235.28339 -0.0029006153 -0.0049414683 -0.0050282248 0.0012678473 -235.28339 0 1366800 -235.28339 -235.28339 -0.00017923449 0.00030419069 0.00045119935 -0.0012930935 -235.28339 0 1366874 -235.28339 -235.28339 0.00039930608 -0.00057019623 -0.00013359675 0.0019017112 -235.28339 0 Loop time of 1.11763 on 1 procs for 1049 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.281792258 -235.283393112 -235.283393112 Force two-norm initial, final = 0.508888 5.12246e-06 Force max component initial, final = 0.476557 4.08055e-06 Final line search alpha, max atom move = 1 4.08055e-06 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51943 | 0.51943 | 0.51943 | 0.0 | 46.48 Neigh | 0.40819 | 0.40819 | 0.40819 | 0.0 | 36.52 Comm | 0.044101 | 0.044101 | 0.044101 | 0.0 | 3.95 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.09 Other | | 0.1447 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 759 Dangerous builds = 699 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366874 -235.31087 -235.31087 -90.968963 -26.057088 -66.77098 -180.07882 -235.31087 0 1366900 -235.31123 -235.31123 -28.628022 -37.037824 -37.351974 -11.494268 -235.31123 0 1367000 -235.31153 -235.31153 -4.9422626 0.073373647 0.46506996 -15.365231 -235.31153 0 1367100 -235.3116 -235.3116 7.0129365 4.3665755 4.0684985 12.603736 -235.3116 0 1367200 -235.31167 -235.31167 17.937776 21.472126 21.570443 10.770759 -235.31167 0 1367300 -235.31173 -235.31173 -0.83861575 -3.2273992 -0.20303739 0.91458932 -235.31173 0 1367400 -235.31173 -235.31173 0.1404225 -0.046069015 0.37016082 0.097175709 -235.31173 0 1367500 -235.31173 -235.31173 0.12626767 0.31964937 0.18456471 -0.12541105 -235.31173 0 1367600 -235.31173 -235.31173 0.0008572902 -8.9185129e-05 0.0013803997 0.001280656 -235.31173 0 1367637 -235.31173 -235.31173 0.0012314921 0.0010725008 0.0051660521 -0.0025440766 -235.31173 0 Loop time of 0.517034 on 1 procs for 763 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.310873117 -235.311734186 -235.311734186 Force two-norm initial, final = 0.419881 1.26828e-05 Force max component initial, final = 0.386251 1.10805e-05 Final line search alpha, max atom move = 1 1.10805e-05 Iterations, force evaluations = 763 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30349 | 0.30349 | 0.30349 | 0.0 | 58.70 Neigh | 0.15102 | 0.15102 | 0.15102 | 0.0 | 29.21 Comm | 0.023153 | 0.023153 | 0.023153 | 0.0 | 4.48 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.12 Other | | 0.0386 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 662 Dangerous builds = 624 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367637 -235.33076 -235.33076 -109.1389 -53.551128 -88.552846 -185.31272 -235.33076 0 1367700 -235.3315 -235.3315 -1.0502608 -1.7527935 -1.909219 0.51123011 -235.3315 0 1367800 -235.33157 -235.33157 1.1318772 1.5752504 1.8558759 -0.035494783 -235.33157 0 1367900 -235.33159 -235.33159 0.29715091 0.31576051 0.22409948 0.35159273 -235.33159 0 1368000 -235.33159 -235.33159 -0.0046356537 -0.0060139485 -0.0058622325 -0.0020307801 -235.33159 0 1368100 -235.33159 -235.33159 -6.6758804e-05 -0.0017076222 -0.00029694376 0.0018042896 -235.33159 0 1368200 -235.33159 -235.33159 -3.2627081e-05 -3.2570005e-05 -4.6570266e-05 -1.8740971e-05 -235.33159 0 1368300 -235.33159 -235.33159 -3.2731768e-06 -6.1422296e-06 8.4920095e-07 -4.5265018e-06 -235.33159 0 1368391 -235.33159 -235.33159 -1.3187927e-08 -1.4761106e-08 -1.369154e-08 -1.1111137e-08 -235.33159 0 Loop time of 0.289967 on 1 procs for 754 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 = -235.330759394 -235.331585992 -235.331585992 Force two-norm initial, final = 0.458084 5.19471e-11 Force max component initial, final = 0.397409 3.16404e-11 Final line search alpha, max atom move = 1 3.16404e-11 Iterations, force evaluations = 754 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1957 | 0.1957 | 0.1957 | 0.0 | 67.49 Neigh | 0.042483 | 0.042483 | 0.042483 | 0.0 | 14.65 Comm | 0.014199 | 0.014199 | 0.014199 | 0.0 | 4.90 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.04 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.22 Other | | 0.03683 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 198 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368391 -235.34159 -235.34159 -131.47822 -88.657832 -95.565521 -210.21131 -235.34159 0 1368400 -235.34178 -235.34178 -20.026861 -25.175932 -26.534828 -8.369823 -235.34178 0 1368500 -235.3428 -235.3428 -5.1632112 -0.80682129 -2.8372586 -11.845554 -235.3428 0 1368600 -235.34283 -235.34283 -4.5113465 -3.1736005 -6.6236534 -3.7367856 -235.34283 0 1368700 -235.34283 -235.34283 -0.0081503099 0.0024909773 0.011157697 -0.038099604 -235.34283 0 1368800 -235.34283 -235.34283 -0.0099710426 -0.0037034267 -0.011783989 -0.014425712 -235.34283 0 1368900 -235.34283 -235.34283 0.043380085 0.062075243 0.063002527 0.0050624839 -235.34283 0 1369000 -235.34283 -235.34283 0.0011372224 0.0078220012 -0.0047749697 0.00036463567 -235.34283 0 1369100 -235.34283 -235.34283 0.00038781054 1.3943153e-05 0.00016903339 0.00098045508 -235.34283 0 1369200 -235.34283 -235.34283 -0.0033003736 -0.0033886286 -0.0030173316 -0.0034951605 -235.34283 0 1369300 -235.34283 -235.34283 -6.1515676e-05 -5.0988203e-05 -5.9880365e-05 -7.367846e-05 -235.34283 0 1369394 -235.34283 -235.34283 9.2546693e-06 9.034829e-06 -1.3849552e-06 2.0114134e-05 -235.34283 0 Loop time of 0.357663 on 1 procs for 1003 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 = -235.341594915 -235.342829202 -235.342829202 Force two-norm initial, final = 0.533506 5.20707e-08 Force max component initial, final = 0.450706 4.31281e-08 Final line search alpha, max atom move = 1 4.31281e-08 Iterations, force evaluations = 1003 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25232 | 0.25232 | 0.25232 | 0.0 | 70.55 Neigh | 0.039636 | 0.039636 | 0.039636 | 0.0 | 11.08 Comm | 0.017225 | 0.017225 | 0.017225 | 0.0 | 4.82 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.05 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.23 Other | | 0.04751 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 186 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 : 1369394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369394 -235.34676 -235.34676 -154.54138 -117.42609 -100.20292 -245.99513 -235.34676 0 1369400 -235.34698 -235.34698 -53.922688 -44.980455 -41.258283 -75.529327 -235.34698 0 1369500 -235.34808 -235.34808 -10.132004 -19.898595 -23.674794 13.177376 -235.34808 0 1369600 -235.34848 -235.34848 13.093768 18.159504 20.069942 1.0518571 -235.34848 0 1369700 -235.34867 -235.34867 -9.9772381 -9.2744717 -8.9177415 -11.739501 -235.34867 0 1369800 -235.3489 -235.3489 -4.424653 -4.1482216 -3.9788458 -5.1468914 -235.3489 0 1369900 -235.34907 -235.34907 -15.972228 -13.346157 -11.623443 -22.947084 -235.34907 0 1370000 -235.34912 -235.34912 0.14470436 0.13984781 0.19660534 0.097659946 -235.34912 0 1370100 -235.34913 -235.34913 0.023214328 0.026630889 -0.0004002727 0.043412368 -235.34913 0 1370200 -235.34913 -235.34913 0.0097304233 0.0064795935 0.0014066066 0.02130507 -235.34913 0 1370300 -235.34913 -235.34913 0.018886381 0.019204704 0.010337126 0.027117314 -235.34913 0 1370400 -235.34913 -235.34913 0.02167582 0.018823948 0.013350635 0.032852877 -235.34913 0 1370436 -235.34913 -235.34913 0.0088054903 0.006399124 0.014285337 0.0057320096 -235.34913 0 Loop time of 0.58395 on 1 procs for 1042 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 = -235.34676466 -235.349125304 -235.349125304 Force two-norm initial, final = 0.626973 5.32517e-05 Force max component initial, final = 0.527274 3.06097e-05 Final line search alpha, max atom move = 1 3.06097e-05 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2964 | 0.2964 | 0.2964 | 0.0 | 50.76 Neigh | 0.19311 | 0.19311 | 0.19311 | 0.0 | 33.07 Comm | 0.034021 | 0.034021 | 0.034021 | 0.0 | 5.83 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.16 Other | | 0.0593 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 856 Dangerous builds = 751 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370436 -235.35143 -235.35143 -142.95036 -105.31566 -86.577512 -236.9579 -235.35143 0 1370500 -235.35256 -235.35256 -14.050051 -27.17412 -34.199606 19.223572 -235.35256 0 1370600 -235.35322 -235.35322 14.497746 17.394948 18.945609 7.1526791 -235.35322 0 1370700 -235.35347 -235.35347 -12.538226 -10.617689 -9.3883072 -17.608682 -235.35347 0 1370800 -235.35377 -235.35377 -10.599534 -8.5583393 -7.1182818 -16.12198 -235.35377 0 1370900 -235.35393 -235.35393 -1.7941646 -1.9726252 -1.7040578 -1.7058109 -235.35393 0 1371000 -235.35395 -235.35395 0.54683841 -0.02018484 0.21223703 1.448463 -235.35395 0 1371100 -235.35395 -235.35395 -0.054305187 -0.12871745 -0.26068643 0.22648832 -235.35395 0 1371200 -235.35395 -235.35395 -0.0011142695 -0.0011534812 -0.0012420712 -0.00094725617 -235.35395 0 1371300 -235.35395 -235.35395 1.773087e-06 1.0982243e-06 1.9373061e-06 2.2837307e-06 -235.35395 0 1371400 -235.35395 -235.35395 -3.3975582e-08 -2.9227298e-08 -3.7769953e-08 -3.4929494e-08 -235.35395 0 1371425 -235.35395 -235.35395 1.6664315e-10 7.8516482e-10 3.4751717e-10 -6.3275254e-10 -235.35395 0 Loop time of 0.644393 on 1 procs for 989 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.351434335 -235.353947747 -235.353947747 Force two-norm initial, final = 0.591047 5.69075e-12 Force max component initial, final = 0.507697 2.69862e-12 Final line search alpha, max atom move = 1 2.69862e-12 Iterations, force evaluations = 989 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35083 | 0.35083 | 0.35083 | 0.0 | 54.44 Neigh | 0.21275 | 0.21275 | 0.21275 | 0.0 | 33.01 Comm | 0.028305 | 0.028305 | 0.028305 | 0.0 | 4.39 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.13 Other | | 0.05149 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 708 Dangerous builds = 619 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371425 -235.35149 -235.35149 -65.337015 -47.943761 -45.831131 -102.23615 -235.35149 0 1371500 -235.35173 -235.35173 -1.6744053 -2.2800739 -2.862081 0.11893904 -235.35173 0 1371600 -235.35176 -235.35176 0.42128658 0.1679296 1.0792733 0.01665686 -235.35176 0 1371700 -235.35177 -235.35177 -0.049456943 -0.034666553 0.078982711 -0.19268699 -235.35177 0 1371800 -235.35177 -235.35177 0.0074975857 -0.020774623 0.028506527 0.014760853 -235.35177 0 1371900 -235.35177 -235.35177 -0.027932192 -0.033489579 -0.029260027 -0.021046971 -235.35177 0 1372000 -235.35177 -235.35177 -7.173567e-05 0.0049986547 -0.0039265421 -0.0012873196 -235.35177 0 1372100 -235.35177 -235.35177 -0.003396258 -0.0044276109 -0.0024894506 -0.0032717127 -235.35177 0 1372200 -235.35177 -235.35177 0.0013155056 0.0010881376 0.0015052326 0.0013531468 -235.35177 0 1372300 -235.35177 -235.35177 1.1261343e-05 -8.4042346e-06 1.4768873e-05 2.741939e-05 -235.35177 0 1372400 -235.35177 -235.35177 7.9689616e-09 -1.4025011e-09 7.9745888e-08 -5.4436502e-08 -235.35177 0 1372446 -235.35177 -235.35177 1.8449849e-08 4.1761018e-09 2.5396651e-08 2.5776794e-08 -235.35177 0 Loop time of 0.870656 on 1 procs for 1021 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.35149299 -235.351765519 -235.351765519 Force two-norm initial, final = 0.2621 1.44131e-10 Force max component initial, final = 0.218963 5.5209e-11 Final line search alpha, max atom move = 1 5.5209e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68553 | 0.68553 | 0.68553 | 0.0 | 78.74 Neigh | 0.055771 | 0.055771 | 0.055771 | 0.0 | 6.41 Comm | 0.025704 | 0.025704 | 0.025704 | 0.0 | 2.95 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.12 Other | | 0.1024 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 146 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 : 1372446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372446 -235.33843 -235.33843 36.851232 6.4321663 21.071291 83.050238 -235.33843 0 1372500 -235.339 -235.339 12.199057 14.683046 16.840074 5.0740517 -235.339 0 1372600 -235.33906 -235.33906 -5.0898915 -4.8635549 -4.6618257 -5.7442938 -235.33906 0 1372700 -235.33913 -235.33913 -3.6321106 -3.293067 -4.9300596 -2.6732052 -235.33913 0 1372800 -235.33915 -235.33915 -1.001945 -1.094113 -0.45939585 -1.4523263 -235.33915 0 1372900 -235.33915 -235.33915 0.045621879 0.01500188 0.030900521 0.090963237 -235.33915 0 1372942 -235.33915 -235.33915 -0.0024161696 -0.0012811287 -0.0054535909 -0.00051378905 -235.33915 0 Loop time of 0.5574 on 1 procs for 496 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33843188 -235.339146752 -235.339146752 Force two-norm initial, final = 0.191506 1.59165e-05 Force max component initial, final = 0.177845 1.16786e-05 Final line search alpha, max atom move = 1 1.16786e-05 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25629 | 0.25629 | 0.25629 | 0.0 | 45.98 Neigh | 0.21308 | 0.21308 | 0.21308 | 0.0 | 38.23 Comm | 0.04003 | 0.04003 | 0.04003 | 0.0 | 7.18 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.08 Other | | 0.04748 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 398 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372942 -235.32084 -235.32084 175.54574 105.29879 123.45396 297.88445 -235.32084 0 1373000 -235.32606 -235.32606 33.532178 40.626719 39.55308 20.416736 -235.32606 0 1373100 -235.32618 -235.32618 -2.2708175 -0.5837603 -0.0022936772 -6.2263984 -235.32618 0 1373200 -235.32624 -235.32624 -0.73472047 -1.3531708 -1.556731 0.70574033 -235.32624 0 1373300 -235.32624 -235.32624 -0.16729819 -0.45582439 -0.77303575 0.72696557 -235.32624 0 1373400 -235.32624 -235.32624 0.024914228 0.00083593108 0.031067897 0.042838856 -235.32624 0 1373500 -235.32624 -235.32624 0.071635039 0.079836087 0.02899763 0.1060714 -235.32624 0 1373600 -235.32624 -235.32624 0.020575406 0.035486205 0.017172456 0.0090675583 -235.32624 0 1373700 -235.32624 -235.32624 -0.072384972 -0.086216632 -0.13634738 0.0054090983 -235.32624 0 1373800 -235.32624 -235.32624 0.014112517 -0.0073235061 -0.014858414 0.06451947 -235.32624 0 1373900 -235.32624 -235.32624 0.0042958097 0.015661331 0.016740192 -0.019514094 -235.32624 0 1374000 -235.32624 -235.32624 -0.0064656663 -0.018808232 0.0053482611 -0.0059370283 -235.32624 0 1374037 -235.32624 -235.32624 0.0034038389 0.0028789265 0.0042005211 0.003132069 -235.32624 0 Loop time of 0.419091 on 1 procs for 1095 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 = -235.320842659 -235.326244706 -235.326244706 Force two-norm initial, final = 0.736875 1.33521e-05 Force max component initial, final = 0.63798 8.99936e-06 Final line search alpha, max atom move = 1 8.99936e-06 Iterations, force evaluations = 1095 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28342 | 0.28342 | 0.28342 | 0.0 | 67.63 Neigh | 0.060361 | 0.060361 | 0.060361 | 0.0 | 14.40 Comm | 0.020633 | 0.020633 | 0.020633 | 0.0 | 4.92 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.04 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.21 Other | | 0.05362 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 283 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374037 -235.31399 -235.31399 182.83318 110.17567 123.80027 314.5236 -235.31399 0 1374100 -235.31716 -235.31716 -8.8959967 -7.5266842 -7.2553237 -11.905982 -235.31716 0 1374200 -235.3177 -235.3177 -2.6341289 -4.6297593 -5.0496103 1.7769829 -235.3177 0 1374300 -235.31778 -235.31778 -0.06390217 -0.25879365 -0.38701814 0.45410528 -235.31778 0 1374400 -235.31778 -235.31778 0.49598403 0.77814654 0.10839267 0.60141288 -235.31778 0 1374500 -235.31778 -235.31778 -0.0039720531 0.010748255 -0.018361563 -0.0043028518 -235.31778 0 1374600 -235.31778 -235.31778 -0.10577115 -0.13890142 -0.061509339 -0.1169027 -235.31778 0 1374700 -235.31778 -235.31778 -0.0077334394 -0.029802985 0.029428128 -0.022825461 -235.31778 0 1374800 -235.31778 -235.31778 0.0003250641 0.00023593022 0.00091775231 -0.00017849021 -235.31778 0 1374900 -235.31778 -235.31778 0.0023965892 0.0022336466 0.0019937602 0.0029623609 -235.31778 0 1374956 -235.31778 -235.31778 0.00076991757 0.0046968566 -0.00070154485 -0.001685559 -235.31778 0 Loop time of 0.671982 on 1 procs for 919 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313991467 -235.317781507 -235.317781507 Force two-norm initial, final = 0.769851 1.11002e-05 Force max component initial, final = 0.673995 1.00717e-05 Final line search alpha, max atom move = 1 1.00717e-05 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50794 | 0.50794 | 0.50794 | 0.0 | 75.59 Neigh | 0.076879 | 0.076879 | 0.076879 | 0.0 | 11.44 Comm | 0.033441 | 0.033441 | 0.033441 | 0.0 | 4.98 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.13 Other | | 0.05266 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 324 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374956 -235.30465 -235.30465 173.25434 110.28444 127.25767 282.22092 -235.30465 0 1375000 -235.30642 -235.30642 -13.264752 -16.783908 -17.103992 -5.9063544 -235.30642 0 1375100 -235.30652 -235.30652 -3.6130201 -0.36537847 -0.0058949849 -10.467787 -235.30652 0 1375200 -235.30657 -235.30657 7.342362 4.7926605 4.5024458 12.73198 -235.30657 0 1375300 -235.3066 -235.3066 -6.0492241 -8.7515427 -8.9991011 -0.3970285 -235.3066 0 1375400 -235.3068 -235.3068 -0.92951557 -5.7278509 1.3630115 1.5762927 -235.3068 0 1375500 -235.30681 -235.30681 0.59467874 0.43672296 0.64778313 0.69953014 -235.30681 0 1375600 -235.30681 -235.30681 0.015356552 -0.018830559 0.13035584 -0.065455622 -235.30681 0 1375700 -235.30681 -235.30681 0.0005573197 0.0038878601 -0.0053661849 0.0031502839 -235.30681 0 1375800 -235.30681 -235.30681 2.5129784e-05 -0.00025873433 -0.0014957727 0.0018298964 -235.30681 0 1375900 -235.30681 -235.30681 0.00010910009 -0.0010535463 0.00090123273 0.00047961382 -235.30681 0 1376000 -235.30681 -235.30681 3.2148756e-05 -0.00048318252 0.00091632486 -0.00033669607 -235.30681 0 1376045 -235.30681 -235.30681 -1.860087e-07 6.2003383e-06 5.205447e-06 -1.1963811e-05 -235.30681 0 Loop time of 0.813712 on 1 procs for 1089 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.304654217 -235.30680817 -235.30680817 Force two-norm initial, final = 0.709749 1.56678e-07 Force max component initial, final = 0.605025 2.80403e-08 Final line search alpha, max atom move = 0.5 1.40201e-08 Iterations, force evaluations = 1089 2177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38837 | 0.38837 | 0.38837 | 0.0 | 47.73 Neigh | 0.28162 | 0.28162 | 0.28162 | 0.0 | 34.61 Comm | 0.04938 | 0.04938 | 0.04938 | 0.0 | 6.07 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.12 Other | | 0.09315 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 781 Dangerous builds = 747 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376045 -235.28788 -235.28788 160.67523 99.061416 127.98949 254.97478 -235.28788 0 1376100 -235.28921 -235.28921 2.3435192 4.3355839 -2.5774465 5.2724202 -235.28921 0 1376200 -235.28929 -235.28929 -3.5670112 -2.7542585 -6.7321115 -1.2146637 -235.28929 0 1376300 -235.2893 -235.2893 0.13164978 0.13936357 0.14093834 0.11464744 -235.2893 0 1376400 -235.2893 -235.2893 -0.00031766331 0.0092202648 0.0039703394 -0.014143594 -235.2893 0 1376465 -235.2893 -235.2893 -0.021335307 -0.015816091 -0.03475305 -0.013436781 -235.2893 0 Loop time of 0.321194 on 1 procs for 420 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.287880712 -235.289297097 -235.289297097 Force two-norm initial, final = 0.651328 8.72205e-05 Force max component initial, final = 0.546797 7.45368e-05 Final line search alpha, max atom move = 1 7.45368e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26536 | 0.26536 | 0.26536 | 0.0 | 82.62 Neigh | 0.025172 | 0.025172 | 0.025172 | 0.0 | 7.84 Comm | 0.0084088 | 0.0084088 | 0.0084088 | 0.0 | 2.62 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.12 Other | | 0.02179 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376465 -235.26253 -235.26253 150.32273 85.959191 118.81685 246.19214 -235.26253 0 1376500 -235.26362 -235.26362 -2.596643 -1.294921 -1.3771922 -5.1178157 -235.26362 0 1376600 -235.26377 -235.26377 -1.2098773 -1.425136 -0.95480766 -1.2496881 -235.26377 0 1376700 -235.26381 -235.26381 0.83978747 0.31706849 1.5063372 0.69595668 -235.26381 0 1376800 -235.26381 -235.26381 -0.23606318 -0.32504794 -0.33620051 -0.046941077 -235.26381 0 1376900 -235.26381 -235.26381 0.0086525095 0.0046979111 0.0096894038 0.011570214 -235.26381 0 1377000 -235.26381 -235.26381 0.000424978 -0.00040405503 0.00084320913 0.00083577991 -235.26381 0 1377042 -235.26381 -235.26381 0.00056172538 0.0012685281 0.00025700881 0.0001596392 -235.26381 0 Loop time of 0.308012 on 1 procs for 577 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.262526928 -235.263810319 -235.263810319 Force two-norm initial, final = 0.618243 2.80262e-06 Force max component initial, final = 0.528116 2.72258e-06 Final line search alpha, max atom move = 1 2.72258e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17228 | 0.17228 | 0.17228 | 0.0 | 55.93 Neigh | 0.072252 | 0.072252 | 0.072252 | 0.0 | 23.46 Comm | 0.017538 | 0.017538 | 0.017538 | 0.0 | 5.69 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.17 Other | | 0.04533 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 188 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 : 1377042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377042 -235.23141 -235.23141 153.85874 82.849565 108.81912 269.90754 -235.23141 0 1377100 -235.23312 -235.23312 -5.0787938 -5.9968085 -4.514494 -4.7250789 -235.23312 0 1377200 -235.23318 -235.23318 -0.24547209 1.0735067 -4.2528866 2.4429636 -235.23318 0 1377300 -235.2332 -235.2332 -0.21701173 -0.28114837 -0.45150855 0.081621724 -235.2332 0 1377400 -235.2332 -235.2332 -0.11025948 -0.12670478 0.031909546 -0.23598321 -235.2332 0 1377500 -235.2332 -235.2332 -0.00049453239 -0.00052441239 -0.00035248046 -0.00060670431 -235.2332 0 1377600 -235.2332 -235.2332 -7.4553772e-08 2.1890325e-05 -2.1625966e-05 -4.8802046e-07 -235.2332 0 1377700 -235.2332 -235.2332 1.0592937e-07 -9.895846e-07 2.9270757e-07 1.0146651e-06 -235.2332 0 1377800 -235.2332 -235.2332 -1.9718512e-08 -2.3572713e-08 -4.4222867e-08 8.6400442e-09 -235.2332 0 1377835 -235.2332 -235.2332 7.3428671e-09 -4.4653968e-09 1.0150065e-08 1.6343933e-08 -235.2332 0 Loop time of 0.298746 on 1 procs for 793 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.231410304 -235.233198666 -235.233198666 Force two-norm initial, final = 0.654157 4.32772e-11 Force max component initial, final = 0.579146 3.5065e-11 Final line search alpha, max atom move = 1 3.5065e-11 Iterations, force evaluations = 793 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20922 | 0.20922 | 0.20922 | 0.0 | 70.03 Neigh | 0.033772 | 0.033772 | 0.033772 | 0.0 | 11.30 Comm | 0.014456 | 0.014456 | 0.014456 | 0.0 | 4.84 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.05 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.23 Other | | 0.04048 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 158 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377835 -235.24581 -235.24581 -117.28073 -60.311431 -76.488808 -215.04196 -235.24581 0 1377900 -235.24743 -235.24743 -3.6024234 -8.6299417 -8.2091934 6.0318647 -235.24743 0 1378000 -235.24748 -235.24748 4.7425138 6.9208763 6.6837086 0.62295646 -235.24748 0 1378100 -235.24751 -235.24751 -5.5046755 -5.0766701 -5.0348536 -6.4025029 -235.24751 0 1378200 -235.24764 -235.24764 -8.3257435 -6.5688698 -10.813559 -7.5948016 -235.24764 0 1378300 -235.24766 -235.24766 1.6248431 4.123893 -0.76394786 1.5145843 -235.24766 0 1378400 -235.24766 -235.24766 -0.16837658 -0.19097435 -0.27560858 -0.03854683 -235.24766 0 1378500 -235.24766 -235.24766 0.029446384 0.025595499 0.017767236 0.044976418 -235.24766 0 1378600 -235.24766 -235.24766 -0.00089658928 -0.0012265622 -0.00098169366 -0.00048151201 -235.24766 0 1378700 -235.24766 -235.24766 -4.4088759e-08 -4.1526666e-08 -3.6920736e-08 -5.3818875e-08 -235.24766 0 1378725 -235.24766 -235.24766 -3.2115649e-08 -3.5984309e-08 -3.4629367e-08 -2.5733269e-08 -235.24766 0 Loop time of 0.684147 on 1 procs for 890 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.245814685 -235.247664017 -235.247664017 Force two-norm initial, final = 0.513328 1.32003e-10 Force max component initial, final = 0.461552 7.71953e-11 Final line search alpha, max atom move = 1 7.71953e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38511 | 0.38511 | 0.38511 | 0.0 | 56.29 Neigh | 0.18331 | 0.18331 | 0.18331 | 0.0 | 26.79 Comm | 0.034868 | 0.034868 | 0.034868 | 0.0 | 5.10 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.12 Other | | 0.07991 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 602 Dangerous builds = 539 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378725 -235.21554 -235.21554 150.34602 92.870918 85.585759 272.58139 -235.21554 0 1378800 -235.2175 -235.2175 -6.9234788 -8.9006027 -8.5449152 -3.3249185 -235.2175 0 1378900 -235.21754 -235.21754 -2.669448 -0.36509436 -0.64714071 -6.996109 -235.21754 0 1379000 -235.21758 -235.21758 4.8267378 3.4452432 3.588587 7.4463832 -235.21758 0 1379100 -235.21776 -235.21776 0.00572487 -0.97222173 0.91762763 0.071768706 -235.21776 0 1379200 -235.21778 -235.21778 0.57198433 0.24632706 1.158967 0.31065888 -235.21778 0 1379300 -235.21778 -235.21778 0.20761032 0.07918959 0.14561859 0.39802278 -235.21778 0 1379400 -235.21778 -235.21778 0.026678837 0.02645113 0.047270411 0.0063149704 -235.21778 0 1379500 -235.21778 -235.21778 0.0074742453 0.028195612 0.058060629 -0.063833505 -235.21778 0 1379600 -235.21778 -235.21778 0.00044228666 0.0076496131 -0.0031831907 -0.0031395624 -235.21778 0 1379700 -235.21778 -235.21778 0.0077237755 0.0021530555 0.021254545 -0.00023627399 -235.21778 0 1379800 -235.21778 -235.21778 -4.3437023e-05 0.0002295493 0.00016498273 -0.0005248431 -235.21778 0 1379840 -235.21778 -235.21778 6.6798694e-05 7.3244254e-05 -2.865334e-05 0.00015580517 -235.21778 0 Loop time of 0.684821 on 1 procs for 1115 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.215539615 -235.217779538 -235.217779538 Force two-norm initial, final = 0.650477 1.03568e-06 Force max component initial, final = 0.584902 3.34278e-07 Final line search alpha, max atom move = 0.5 1.67139e-07 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35809 | 0.35809 | 0.35809 | 0.0 | 52.29 Neigh | 0.20329 | 0.20329 | 0.20329 | 0.0 | 29.68 Comm | 0.042141 | 0.042141 | 0.042141 | 0.0 | 6.15 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.14 Other | | 0.08017 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 607 Dangerous builds = 559 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379840 -235.19335 -235.19335 195.40029 154.87415 90.124814 341.20191 -235.19335 0 1379900 -235.19788 -235.19788 29.845389 44.220758 43.596512 1.7188972 -235.19788 0 1380000 -235.19805 -235.19805 11.508685 11.15127 10.937048 12.437737 -235.19805 0 1380100 -235.19809 -235.19809 0.13699523 0.41542589 -0.25833773 0.25389755 -235.19809 0 1380200 -235.19809 -235.19809 0.00032452724 0.0030574372 0.00021464696 -0.0022985025 -235.19809 0 1380300 -235.19809 -235.19809 -0.00012232433 -0.00027475467 -0.00094677427 0.00085455596 -235.19809 0 1380306 -235.19809 -235.19809 -0.00038255585 -4.7228379e-06 -0.00028146543 -0.00086147928 -235.19809 0 Loop time of 0.289537 on 1 procs for 466 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193351335 -235.198089761 -235.198089761 Force two-norm initial, final = 0.836344 2.7658e-06 Force max component initial, final = 0.732383 1.84886e-06 Final line search alpha, max atom move = 1 1.84886e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21255 | 0.21255 | 0.21255 | 0.0 | 73.41 Neigh | 0.042256 | 0.042256 | 0.042256 | 0.0 | 14.59 Comm | 0.010483 | 0.010483 | 0.010483 | 0.0 | 3.62 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.14 Other | | 0.02374 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 191 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 : 1380306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380306 -235.19137 -235.19137 173.15819 156.6675 75.47773 287.32935 -235.19137 0 1380400 -235.19414 -235.19414 -5.0791511 -5.8334253 -6.184944 -3.2190839 -235.19414 0 1380500 -235.19415 -235.19415 -0.02137449 0.034252967 -0.079856892 -0.018519546 -235.19415 0 1380600 -235.19415 -235.19415 -0.0077385974 -0.020952397 -0.056029408 0.053766013 -235.19415 0 1380700 -235.19415 -235.19415 -0.013300648 0.028419056 -0.0029913566 -0.065329643 -235.19415 0 1380800 -235.19415 -235.19415 -0.052301803 -0.095339943 -0.00061181927 -0.060953648 -235.19415 0 1380900 -235.19415 -235.19415 0.0075364905 0.0071964631 0.018917623 -0.003504614 -235.19415 0 1381000 -235.19415 -235.19415 -0.038784874 -0.053090583 -0.023209162 -0.040054875 -235.19415 0 1381100 -235.19415 -235.19415 6.6420051e-05 -0.00044837491 -4.6657253e-05 0.00069429232 -235.19415 0 1381159 -235.19415 -235.19415 -1.8161249e-05 -2.1493697e-05 -1.4679515e-05 -1.8310534e-05 -235.19415 0 Loop time of 0.629522 on 1 procs for 853 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191366546 -235.194146563 -235.194146563 Force two-norm initial, final = 0.728397 7.4597e-08 Force max component initial, final = 0.617027 4.61648e-08 Final line search alpha, max atom move = 1 4.61648e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50045 | 0.50045 | 0.50045 | 0.0 | 79.50 Neigh | 0.056546 | 0.056546 | 0.056546 | 0.0 | 8.98 Comm | 0.027053 | 0.027053 | 0.027053 | 0.0 | 4.30 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.12 Other | | 0.04456 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 104 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381159 -235.19329 -235.19329 68.294794 54.046538 42.571016 108.26683 -235.19329 0 1381200 -235.19351 -235.19351 1.2398496 1.157141 2.2492592 0.31314875 -235.19351 0 1381300 -235.19352 -235.19352 1.234918 0.94001757 0.2784881 2.4862482 -235.19352 0 1381400 -235.19353 -235.19353 -0.135637 -0.09004037 -0.14314098 -0.17372966 -235.19353 0 1381500 -235.19353 -235.19353 -0.0063232896 -0.0075140693 -0.007108175 -0.0043476243 -235.19353 0 1381526 -235.19353 -235.19353 9.5780023e-05 6.1072372e-05 5.7727996e-05 0.0001685397 -235.19353 0 Loop time of 0.250594 on 1 procs for 367 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193290189 -235.193526288 -235.193526288 Force two-norm initial, final = 0.276924 2.31146e-06 Force max component initial, final = 0.232568 4.6737e-07 Final line search alpha, max atom move = 0.5 2.33685e-07 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17924 | 0.17924 | 0.17924 | 0.0 | 71.53 Neigh | 0.013436 | 0.013436 | 0.013436 | 0.0 | 5.36 Comm | 0.039289 | 0.039289 | 0.039289 | 0.0 | 15.68 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.12 Other | | 0.01825 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381526 -235.19293 -235.19293 44.099446 34.632563 27.615754 70.050019 -235.19293 0 1381600 -235.19303 -235.19303 -2.6881267 -0.92212752 -4.2625931 -2.8796595 -235.19303 0 1381700 -235.19303 -235.19303 0.10128473 0.10573024 0.0022327796 0.19589115 -235.19303 0 1381799 -235.19303 -235.19303 0.0074415455 0.0077758539 0.00040127423 0.014147508 -235.19303 0 Loop time of 0.191889 on 1 procs for 273 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192927289 -235.193028691 -235.193028691 Force two-norm initial, final = 0.17902 3.85697e-05 Force max component initial, final = 0.15049 3.03923e-05 Final line search alpha, max atom move = 1 3.03923e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13509 | 0.13509 | 0.13509 | 0.0 | 70.40 Neigh | 0.022961 | 0.022961 | 0.022961 | 0.0 | 11.97 Comm | 0.020443 | 0.020443 | 0.020443 | 0.0 | 10.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.12 Other | | 0.01313 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8420 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8420 Ave neighs/atom = 72.5862 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 : 1381799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381799 -235.1928 -235.1928 17.775603 13.945836 11.16848 28.212492 -235.1928 0 1381800 -235.1928 -235.1928 -0.71380229 -4.109488 -6.3990944 8.3671755 -235.1928 0 1381900 -235.19282 -235.19282 -0.12989172 -0.13989416 -0.11780414 -0.13197686 -235.19282 0 1382000 -235.19282 -235.19282 -0.05598363 -0.075555254 -0.030778928 -0.06161671 -235.19282 0 1382100 -235.19282 -235.19282 -0.087965102 -0.054782508 -0.11203212 -0.097080681 -235.19282 0 1382200 -235.19282 -235.19282 -0.019109951 -0.025108018 -0.013570224 -0.018651611 -235.19282 0 1382300 -235.19282 -235.19282 -0.00088303654 -0.003967457 0.0013037742 1.4573222e-05 -235.19282 0 1382373 -235.19282 -235.19282 0.00062993355 0.00092684785 0.0003478577 0.00061509512 -235.19282 0 Loop time of 0.384156 on 1 procs for 574 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192801479 -235.192817731 -235.192817731 Force two-norm initial, final = 0.0721314 2.541e-06 Force max component initial, final = 0.0606133 1.99136e-06 Final line search alpha, max atom move = 1 1.99136e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31995 | 0.31995 | 0.31995 | 0.0 | 83.29 Neigh | 0.004205 | 0.004205 | 0.004205 | 0.0 | 1.09 Comm | 0.032523 | 0.032523 | 0.032523 | 0.0 | 8.47 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.12 Other | | 0.02692 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8420 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8420 Ave neighs/atom = 72.5862 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382373 -235.19292 -235.19292 -8.7359123 -6.8646387 -5.4981131 -13.844985 -235.19292 0 1382400 -235.19292 -235.19292 -0.12772621 0.10510085 -0.097184489 -0.39109497 -235.19292 0 1382500 -235.19292 -235.19292 -0.082128971 -0.16128971 -0.075400261 -0.0096969383 -235.19292 0 1382600 -235.19292 -235.19292 0.019352137 0.039746963 0.026368968 -0.0080595215 -235.19292 0 1382635 -235.19292 -235.19292 -0.0080500935 -0.0065326518 -0.0031490783 -0.01446855 -235.19292 0 Loop time of 0.169227 on 1 procs for 262 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192920226 -235.192924133 -235.192924133 Force two-norm initial, final = 0.035428 3.74954e-05 Force max component initial, final = 0.0297461 3.1086e-05 Final line search alpha, max atom move = 1 3.1086e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14962 | 0.14962 | 0.14962 | 0.0 | 88.41 Neigh | 0.0030015 | 0.0030015 | 0.0030015 | 0.0 | 1.77 Comm | 0.0038736 | 0.0038736 | 0.0038736 | 0.0 | 2.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.14 Other | | 0.01244 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 14 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 : 1382635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382635 -235.19326 -235.19326 -35.063042 -27.761646 -22.122518 -55.304962 -235.19326 0 1382700 -235.19333 -235.19333 -1.3043228 2.0615793 -2.9445771 -3.0299705 -235.19333 0 1382800 -235.19333 -235.19333 0.035758586 0.02597877 0.018808589 0.062488398 -235.19333 0 1382900 -235.19333 -235.19333 0.068373393 0.014944557 0.15362357 0.036552053 -235.19333 0 1383000 -235.19333 -235.19333 0.27160696 0.20507207 0.27646235 0.33328644 -235.19333 0 1383089 -235.19333 -235.19333 -0.00013562006 0.0011750216 -0.0012101035 -0.00037177828 -235.19333 0 Loop time of 0.155558 on 1 procs for 454 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193263764 -235.193326864 -235.193326864 Force two-norm initial, final = 0.141929 4.05937e-06 Force max component initial, final = 0.118822 2.59972e-06 Final line search alpha, max atom move = 1 2.59972e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11568 | 0.11568 | 0.11568 | 0.0 | 74.36 Neigh | 0.01032 | 0.01032 | 0.01032 | 0.0 | 6.63 Comm | 0.007231 | 0.007231 | 0.007231 | 0.0 | 4.65 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.04 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.24 Other | | 0.02189 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 54 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 : 1383089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383089 -235.19378 -235.19378 -58.687092 -46.699308 -36.754617 -92.607351 -235.19378 0 1383100 -235.19384 -235.19384 34.076212 17.764143 13.305493 71.159 -235.19384 0 1383200 -235.19396 -235.19396 -0.2802291 -0.49272516 -0.31566889 -0.032293256 -235.19396 0 1383300 -235.19396 -235.19396 0.19055942 0.20352298 0.19616769 0.1719876 -235.19396 0 1383400 -235.19396 -235.19396 0.10213492 0.08869251 0.10353665 0.11417558 -235.19396 0 1383500 -235.19396 -235.19396 -0.0037073233 -0.0089466847 -0.0042635571 0.002088272 -235.19396 0 1383600 -235.19396 -235.19396 -0.015173765 -0.01930425 -0.012147423 -0.014069622 -235.19396 0 1383700 -235.19396 -235.19396 -0.011260964 -0.01421948 -0.0037096879 -0.015853724 -235.19396 0 1383800 -235.19396 -235.19396 0.0016929954 -0.013317284 0.0044368807 0.013959389 -235.19396 0 1383900 -235.19396 -235.19396 -0.00014799227 -0.0033122076 0.0037936816 -0.00092545083 -235.19396 0 1384000 -235.19396 -235.19396 0.00027210068 -5.9338391e-05 0.0002659693 0.00060967113 -235.19396 0 1384100 -235.19396 -235.19396 7.2521899e-06 -2.1755945e-06 3.7387422e-05 -1.3455258e-05 -235.19396 0 1384158 -235.19396 -235.19396 -1.4497869e-07 -2.838668e-07 -2.3940393e-07 8.8334674e-08 -235.19396 0 Loop time of 0.37539 on 1 procs for 1069 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193782432 -235.193958952 -235.193958952 Force two-norm initial, final = 0.237557 2.66468e-09 Force max component initial, final = 0.198955 6.09785e-10 Final line search alpha, max atom move = 0.5 3.04893e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28362 | 0.28362 | 0.28362 | 0.0 | 75.55 Neigh | 0.02377 | 0.02377 | 0.02377 | 0.0 | 6.33 Comm | 0.016589 | 0.016589 | 0.016589 | 0.0 | 4.42 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.05 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.24 Other | | 0.05034 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 100 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 : 1384158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384158 -235.19459 -235.19459 -105.82031 -92.081672 -58.124124 -167.25513 -235.19459 0 1384200 -235.19489 -235.19489 -19.368752 -17.150385 -17.223973 -23.731896 -235.19489 0 1384300 -235.19516 -235.19516 -5.149295 -12.481141 -11.753385 8.7866418 -235.19516 0 1384400 -235.19527 -235.19527 6.234865 8.5404244 8.2548114 1.9093591 -235.19527 0 1384500 -235.19532 -235.19532 -5.6371672 -5.0192597 -5.0373607 -6.8548813 -235.19532 0 1384600 -235.19544 -235.19544 1.2164436 0.83243471 0.78547055 2.0314254 -235.19544 0 1384700 -235.19545 -235.19545 0.020819837 0.051670836 0.057235046 -0.046446371 -235.19545 0 1384800 -235.19545 -235.19545 -0.028471181 -0.040782142 -0.02531444 -0.019316961 -235.19545 0 1384900 -235.19545 -235.19545 0.043326266 0.034708544 0.042229837 0.053040416 -235.19545 0 1385000 -235.19545 -235.19545 0.017221038 0.055618056 0.011596469 -0.015551411 -235.19545 0 1385100 -235.19545 -235.19545 0.0041075725 0.011835598 -0.0094714595 0.0099585788 -235.19545 0 1385200 -235.19545 -235.19545 0.044958323 0.034848137 0.043944706 0.056082125 -235.19545 0 1385300 -235.19545 -235.19545 -0.00039660828 -0.002059936 -0.0012244888 0.0020946 -235.19545 0 1385400 -235.19545 -235.19545 -4.7407031e-05 -5.6048135e-05 -4.1205981e-05 -4.4966976e-05 -235.19545 0 1385500 -235.19545 -235.19545 -4.6280148e-05 -4.5633885e-05 -4.2356154e-05 -5.0850405e-05 -235.19545 0 1385596 -235.19545 -235.19545 5.6639818e-06 6.9977659e-06 4.5295189e-06 5.4646605e-06 -235.19545 0 Loop time of 1.07615 on 1 procs for 1438 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194587441 -235.195449369 -235.195449369 Force two-norm initial, final = 0.431376 2.14191e-08 Force max component initial, final = 0.359295 1.50302e-08 Final line search alpha, max atom move = 1 1.50302e-08 Iterations, force evaluations = 1438 2875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55376 | 0.55376 | 0.55376 | 0.0 | 51.46 Neigh | 0.3508 | 0.3508 | 0.3508 | 0.0 | 32.60 Comm | 0.051383 | 0.051383 | 0.051383 | 0.0 | 4.77 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.11 Other | | 0.1187 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 776 Dangerous builds = 745 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385596 -235.2045 -235.2045 -195.91808 -176.45797 -85.68885 -325.60743 -235.2045 0 1385600 -235.20489 -235.20489 -5.8033435 -19.53237 -38.081735 40.204075 -235.20489 0 1385700 -235.20917 -235.20917 0.47437522 -1.7468994 -1.355064 4.5250891 -235.20917 0 1385800 -235.20932 -235.20932 0.34931196 0.22887345 1.1120287 -0.29296629 -235.20932 0 1385900 -235.20932 -235.20932 0.077677474 0.29624316 -0.84570705 0.78249632 -235.20932 0 1386000 -235.20932 -235.20932 0.025193452 -0.017254127 0.058589282 0.034245202 -235.20932 0 1386100 -235.20932 -235.20932 0.016871784 -0.00066898412 0.015267227 0.036017109 -235.20932 0 1386200 -235.20932 -235.20932 0.010993176 0.0049498657 0.0030435708 0.024986092 -235.20932 0 1386300 -235.20932 -235.20932 -0.00068480485 0.00054837004 0.0042195349 -0.0068223195 -235.20932 0 1386314 -235.20932 -235.20932 0.0001636955 0.00017002687 0.00023633778 8.4721863e-05 -235.20932 0 Loop time of 0.423735 on 1 procs for 718 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.204500172 -235.209320692 -235.209320692 Force two-norm initial, final = 0.824249 2.56116e-06 Force max component initial, final = 0.699326 5.51772e-07 Final line search alpha, max atom move = 0.5 2.75886e-07 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27974 | 0.27974 | 0.27974 | 0.0 | 66.02 Neigh | 0.057782 | 0.057782 | 0.057782 | 0.0 | 13.64 Comm | 0.016191 | 0.016191 | 0.016191 | 0.0 | 3.82 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.04 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.15 Other | | 0.06924 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 241 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386314 -235.23395 -235.23395 -176.30019 -132.71211 -90.433842 -305.75462 -235.23395 0 1386400 -235.23681 -235.23681 5.2714882 7.4326642 7.0813098 1.3004907 -235.23681 0 1386500 -235.23686 -235.23686 -6.2299963 -5.802161 -5.7731731 -7.1146549 -235.23686 0 1386600 -235.2369 -235.2369 -2.1074251 -4.9605567 -4.599905 3.2381864 -235.2369 0 1386700 -235.2371 -235.2371 -7.710572 -4.4048915 0.53106559 -19.25789 -235.2371 0 1386800 -235.23715 -235.23715 0.49336455 0.81337879 1.1475971 -0.48088227 -235.23715 0 1386900 -235.23716 -235.23716 0.078801714 0.057225045 -0.02228159 0.20146169 -235.23716 0 1387000 -235.23716 -235.23716 -0.010389911 -0.018910916 -0.02038923 0.0081304146 -235.23716 0 1387082 -235.23716 -235.23716 -7.3990352e-05 -0.00010883448 -5.7973515e-05 -5.5163063e-05 -235.23716 0 Loop time of 0.836423 on 1 procs for 768 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.233952799 -235.237164305 -235.237164305 Force two-norm initial, final = 0.748153 1.61406e-06 Force max component initial, final = 0.656391 4.35721e-07 Final line search alpha, max atom move = 0.5 2.17861e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33547 | 0.33547 | 0.33547 | 0.0 | 40.11 Neigh | 0.38498 | 0.38498 | 0.38498 | 0.0 | 46.03 Comm | 0.038074 | 0.038074 | 0.038074 | 0.0 | 4.55 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.08 Other | | 0.07714 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 705 Dangerous builds = 619 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387082 -235.26615 -235.26615 -131.82966 -80.073267 -85.961927 -229.45379 -235.26615 0 1387100 -235.26711 -235.26711 26.351309 27.03487 26.597357 25.421698 -235.26711 0 1387200 -235.26746 -235.26746 -1.4171964 -0.77064267 -1.4187234 -2.062223 -235.26746 0 1387300 -235.26746 -235.26746 -0.056877601 -0.098327668 -0.14851516 0.076210021 -235.26746 0 1387400 -235.26746 -235.26746 -0.25636552 -0.65988005 0.21375851 -0.32297502 -235.26746 0 1387500 -235.26746 -235.26746 -0.018447128 -0.024690936 -0.016322357 -0.01432809 -235.26746 0 1387600 -235.26746 -235.26746 -0.020651636 -0.022681254 -0.042564589 0.0032909352 -235.26746 0 1387622 -235.26746 -235.26746 -0.00032621754 0.00049936634 -0.00033602062 -0.0011419983 -235.26746 0 Loop time of 0.411554 on 1 procs for 540 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.266152252 -235.267463826 -235.267463826 Force two-norm initial, final = 0.556849 3.7086e-06 Force max component initial, final = 0.492404 2.45103e-06 Final line search alpha, max atom move = 1 2.45103e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28866 | 0.28866 | 0.28866 | 0.0 | 70.14 Neigh | 0.073948 | 0.073948 | 0.073948 | 0.0 | 17.97 Comm | 0.023776 | 0.023776 | 0.023776 | 0.0 | 5.78 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.10 Other | | 0.02465 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 141 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 : 1387622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387622 -235.29124 -235.29124 -124.38736 -81.139997 -94.072882 -197.94919 -235.29124 0 1387700 -235.29187 -235.29187 -7.5175769 -9.5520303 -9.6626147 -3.3380856 -235.29187 0 1387800 -235.29191 -235.29191 -2.276086 0.10400388 0.39333765 -7.3255995 -235.29191 0 1387900 -235.29202 -235.29202 1.1606069 1.1266772 1.1056259 1.2495177 -235.29202 0 1388000 -235.29205 -235.29205 1.559695 1.6261793 1.849654 1.2032517 -235.29205 0 1388100 -235.29205 -235.29205 -0.047319276 -0.12414434 -0.097805408 0.079991917 -235.29205 0 1388200 -235.29205 -235.29205 -0.021753535 0.014450792 0.016217873 -0.095929271 -235.29205 0 1388300 -235.29205 -235.29205 -0.0038838926 -0.0068910798 -0.013389295 0.0086286975 -235.29205 0 1388400 -235.29205 -235.29205 -0.0049769428 -0.0069183349 -0.00066732695 -0.0073451664 -235.29205 0 1388500 -235.29205 -235.29205 -9.8325684e-05 -4.0190813e-05 -0.00011144313 -0.00014334311 -235.29205 0 1388600 -235.29205 -235.29205 -1.8155788e-06 -1.5055018e-06 -2.1326124e-06 -1.8086223e-06 -235.29205 0 1388685 -235.29205 -235.29205 -1.2748798e-10 -1.1506116e-09 4.430192e-10 3.2512849e-10 -235.29205 0 Loop time of 0.535599 on 1 procs for 1063 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.291236892 -235.292048931 -235.292048931 Force two-norm initial, final = 0.503419 9.86431e-11 Force max component initial, final = 0.424688 2.05481e-11 Final line search alpha, max atom move = 0.5 1.0274e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29033 | 0.29033 | 0.29033 | 0.0 | 54.21 Neigh | 0.15254 | 0.15254 | 0.15254 | 0.0 | 28.48 Comm | 0.024354 | 0.024354 | 0.024354 | 0.0 | 4.55 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.16 Other | | 0.06736 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 507 Dangerous builds = 461 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388685 -235.30777 -235.30777 -128.36874 -93.373265 -98.005932 -193.72701 -235.30777 0 1388700 -235.30798 -235.30798 -15.071751 -32.184664 -33.946624 20.916036 -235.30798 0 1388800 -235.30854 -235.30854 -4.5001881 -3.1178807 -7.6115717 -2.7711117 -235.30854 0 1388900 -235.30856 -235.30856 0.43606145 4.3342044 -4.5239832 1.4979632 -235.30856 0 1389000 -235.30857 -235.30857 -0.79674869 -0.75801143 -0.82188067 -0.81035396 -235.30857 0 1389100 -235.30857 -235.30857 0.021112246 0.019166694 0.016963249 0.027206796 -235.30857 0 1389200 -235.30857 -235.30857 0.00026034491 0.0015403607 -3.7914897e-05 -0.00072141106 -235.30857 0 1389300 -235.30857 -235.30857 -6.7050417e-05 -2.5023288e-05 -7.7893157e-05 -9.8234805e-05 -235.30857 0 1389392 -235.30857 -235.30857 -2.4663422e-07 -2.4272289e-07 -2.3866603e-07 -2.5851375e-07 -235.30857 0 Loop time of 0.273398 on 1 procs for 707 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.307765353 -235.308566233 -235.308566233 Force two-norm initial, final = 0.508581 2.80724e-09 Force max component initial, final = 0.415531 7.91164e-10 Final line search alpha, max atom move = 0.5 3.95582e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18289 | 0.18289 | 0.18289 | 0.0 | 66.90 Neigh | 0.041789 | 0.041789 | 0.041789 | 0.0 | 15.28 Comm | 0.013541 | 0.013541 | 0.013541 | 0.0 | 4.95 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.22 Other | | 0.03446 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 192 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389392 -235.31748 -235.31748 -134.80194 -101.33731 -96.557278 -206.51123 -235.31748 0 1389400 -235.31766 -235.31766 12.076994 -2.1014696 -3.7808465 42.113298 -235.31766 0 1389500 -235.31868 -235.31868 15.560799 4.4639736 21.395086 20.823337 -235.31868 0 1389600 -235.31869 -235.31869 0.057220886 0.068978014 0.14777684 -0.045092196 -235.31869 0 1389700 -235.31869 -235.31869 -0.23280013 -0.44454923 0.20969531 -0.46354649 -235.31869 0 1389800 -235.31869 -235.31869 0.00034369756 0.0023810493 -0.0010792237 -0.00027073284 -235.31869 0 1389840 -235.31869 -235.31869 -0.0028986149 -0.010494445 0.0052373332 -0.0034387325 -235.31869 0 Loop time of 0.338694 on 1 procs for 448 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31748218 -235.3186931 -235.3186931 Force two-norm initial, final = 0.537156 2.62372e-05 Force max component initial, final = 0.442838 2.24942e-05 Final line search alpha, max atom move = 1 2.24942e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23205 | 0.23205 | 0.23205 | 0.0 | 68.51 Neigh | 0.048538 | 0.048538 | 0.048538 | 0.0 | 14.33 Comm | 0.0086858 | 0.0086858 | 0.0086858 | 0.0 | 2.56 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.014068 | 0.014068 | 0.014068 | 0.0 | 4.15 Other | | 0.03527 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 110 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 : 1389840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389840 -235.32423 -235.32423 -132.33194 -91.87947 -87.276193 -217.84017 -235.32423 0 1389900 -235.32489 -235.32489 -26.661446 -24.41438 -24.131738 -31.43822 -235.32489 0 1390000 -235.32537 -235.32537 -7.3759891 -16.400871 -17.780259 12.053163 -235.32537 0 1390100 -235.32561 -235.32561 9.9994169 13.457191 13.981784 2.559276 -235.32561 0 1390200 -235.32604 -235.32604 9.1756854 -4.3538893 5.4948535 26.386092 -235.32604 0 1390300 -235.32622 -235.32622 0.41261256 -0.10738754 -0.24588487 1.5911101 -235.32622 0 1390400 -235.32624 -235.32624 0.29347186 0.4722039 0.14682599 0.26138568 -235.32624 0 1390500 -235.32624 -235.32624 -0.55905119 -1.1105806 -0.3049335 -0.2616395 -235.32624 0 1390600 -235.32624 -235.32624 0.035995306 0.047672279 -0.0031328023 0.063446442 -235.32624 0 1390700 -235.32624 -235.32624 0.00012566628 0.00024032031 -0.00075407066 0.0008907492 -235.32624 0 1390741 -235.32624 -235.32624 -3.2185949e-05 -9.101946e-05 -3.5617323e-05 3.0078937e-05 -235.32624 0 Loop time of 0.967871 on 1 procs for 901 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.32423338 -235.326236498 -235.326236498 Force two-norm initial, final = 0.543647 3.57757e-07 Force max component initial, final = 0.466987 1.95012e-07 Final line search alpha, max atom move = 1 1.95012e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44245 | 0.44245 | 0.44245 | 0.0 | 45.71 Neigh | 0.32495 | 0.32495 | 0.32495 | 0.0 | 33.57 Comm | 0.087171 | 0.087171 | 0.087171 | 0.0 | 9.01 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.08 Other | | 0.1123 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 722 Dangerous builds = 630 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390741 -235.331 -235.331 -104.44205 -61.672764 -68.359029 -183.29435 -235.331 0 1390800 -235.33244 -235.33244 6.0273395 7.5743024 8.1467746 2.3609415 -235.33244 0 1390900 -235.33248 -235.33248 -5.386292 -4.9711239 -4.8218068 -6.3659453 -235.33248 0 1391000 -235.33251 -235.33251 -1.7528849 -4.2112136 -5.1604684 4.1130273 -235.33251 0 1391100 -235.33265 -235.33265 -2.2693062 -0.48430311 2.5588358 -8.8824512 -235.33265 0 1391200 -235.33274 -235.33274 -0.30889829 -0.47391224 -0.50318318 0.050400547 -235.33274 0 1391300 -235.33275 -235.33275 -2.1814372 -1.9806355 -0.40826211 -4.155414 -235.33275 0 1391400 -235.33275 -235.33275 0.054512123 0.076914103 -0.019257955 0.10588022 -235.33275 0 1391500 -235.33275 -235.33275 0.097378521 0.084133469 0.087173403 0.12082869 -235.33275 0 1391600 -235.33275 -235.33275 -0.013489086 -0.011009251 -0.020390973 -0.0090670338 -235.33275 0 1391700 -235.33275 -235.33275 0.00029823787 0.00039366582 0.00028616141 0.00021488638 -235.33275 0 1391800 -235.33275 -235.33275 0.000226952 0.00038455422 0.00042952076 -0.00013321896 -235.33275 0 1391900 -235.33275 -235.33275 -4.5063944e-08 2.4751912e-07 4.8205228e-07 -8.6476323e-07 -235.33275 0 1392000 -235.33275 -235.33275 3.2865074e-07 -2.7596205e-07 -7.3667852e-07 1.9985928e-06 -235.33275 0 1392100 -235.33275 -235.33275 -6.8127925e-08 -5.8200216e-09 1.8484882e-08 -2.1704863e-07 -235.33275 0 1392150 -235.33275 -235.33275 2.7086313e-09 4.9664808e-09 1.2723386e-09 1.8870746e-09 -235.33275 0 Loop time of 0.745935 on 1 procs for 1409 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.331002251 -235.332753939 -235.332753939 Force two-norm initial, final = 0.443121 6.25896e-11 Force max component initial, final = 0.392782 1.57834e-11 Final line search alpha, max atom move = 0.5 7.8917e-12 Iterations, force evaluations = 1409 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42407 | 0.42407 | 0.42407 | 0.0 | 56.85 Neigh | 0.201 | 0.201 | 0.201 | 0.0 | 26.95 Comm | 0.032969 | 0.032969 | 0.032969 | 0.0 | 4.42 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.03 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.16 Other | | 0.08648 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 687 Dangerous builds = 595 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392150 -235.33733 -235.33733 -50.271509 -20.867441 -45.167652 -84.779435 -235.33733 0 1392200 -235.33799 -235.33799 -1.1662769 -0.93074582 -0.99093978 -1.577145 -235.33799 0 1392300 -235.33803 -235.33803 0.23535009 0.18880332 0.0022737916 0.51497316 -235.33803 0 1392400 -235.33803 -235.33803 0.036339576 0.0091471716 0.070046727 0.02982483 -235.33803 0 1392500 -235.33803 -235.33803 0.02765288 -0.0041867341 0.024134711 0.063010664 -235.33803 0 1392600 -235.33803 -235.33803 -0.00096669151 0.011610618 0.011746505 -0.026257198 -235.33803 0 1392700 -235.33803 -235.33803 -0.0024943247 -0.0022037596 -0.0027510429 -0.0025281716 -235.33803 0 1392800 -235.33803 -235.33803 -0.0006237441 -0.00051912308 -0.00093049164 -0.00042161757 -235.33803 0 1392833 -235.33803 -235.33803 0.00047994613 0.00092828448 0.00010846548 0.00040308841 -235.33803 0 Loop time of 0.376511 on 1 procs for 683 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.337329919 -235.338026399 -235.338026399 Force two-norm initial, final = 0.215208 2.27371e-06 Force max component initial, final = 0.181608 1.98766e-06 Final line search alpha, max atom move = 1 1.98766e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25916 | 0.25916 | 0.25916 | 0.0 | 68.83 Neigh | 0.020267 | 0.020267 | 0.020267 | 0.0 | 5.38 Comm | 0.011539 | 0.011539 | 0.011539 | 0.0 | 3.06 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.15 Other | | 0.08489 | | | 22.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392833 -235.33694 -235.33694 57.721206 46.717431 32.096066 94.350121 -235.33694 0 1392900 -235.3371 -235.3371 -3.5255324 -3.0478823 -2.7329742 -4.7957407 -235.3371 0 1393000 -235.33715 -235.33715 -0.056891366 0.02830643 -0.079521769 -0.11945876 -235.33715 0 1393100 -235.33715 -235.33715 0.057991468 0.052970438 0.23891001 -0.11790604 -235.33715 0 1393200 -235.33715 -235.33715 0.0012131891 0.00045198263 0.0044399509 -0.0012523661 -235.33715 0 1393300 -235.33715 -235.33715 -0.00054143852 0.0006551307 -0.0017238351 -0.00055561114 -235.33715 0 1393400 -235.33715 -235.33715 -7.9701194e-05 -0.00050257824 0.00022377245 3.9702214e-05 -235.33715 0 1393500 -235.33715 -235.33715 -6.2105201e-05 2.8199547e-06 -0.00013027921 -5.8856344e-05 -235.33715 0 1393545 -235.33715 -235.33715 1.0827944e-06 -3.6767178e-06 1.4927958e-05 -8.0028573e-06 -235.33715 0 Loop time of 0.643924 on 1 procs for 712 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.336936237 -235.337148806 -235.337148806 Force two-norm initial, final = 0.236447 3.82999e-07 Force max component initial, final = 0.20207 7.80231e-08 Final line search alpha, max atom move = 0.5 3.90116e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43246 | 0.43246 | 0.43246 | 0.0 | 67.16 Neigh | 0.099213 | 0.099213 | 0.099213 | 0.0 | 15.41 Comm | 0.040319 | 0.040319 | 0.040319 | 0.0 | 6.26 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.11 Other | | 0.07111 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 174 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393545 -235.32918 -235.32918 146.70554 108.68246 81.584967 249.84918 -235.32918 0 1393600 -235.33118 -235.33118 13.388381 10.820662 9.29066 20.053823 -235.33118 0 1393700 -235.33131 -235.33131 -9.6228992 -12.802333 -14.395317 -1.671048 -235.33131 0 1393800 -235.33139 -235.33139 -3.5536284 -1.1057177 0.22523135 -9.7803988 -235.33139 0 1393900 -235.33144 -235.33144 14.872184 11.375373 9.4404133 23.800766 -235.33144 0 1394000 -235.33148 -235.33148 -5.9093612 -7.9696833 -8.9563782 -0.80202214 -235.33148 0 1394100 -235.33171 -235.33171 0.44490099 -2.641404 3.4853508 0.49075611 -235.33171 0 1394200 -235.33172 -235.33172 -0.31357469 -0.28422872 -0.33730334 -0.31919201 -235.33172 0 1394300 -235.33172 -235.33172 0.0045498023 -0.069667189 -0.035231673 0.11854827 -235.33172 0 1394400 -235.33172 -235.33172 -0.039177741 -0.039134961 -0.045580011 -0.032818252 -235.33172 0 1394500 -235.33172 -235.33172 0.0063563312 0.0052269673 0.0057400157 0.0081020106 -235.33172 0 1394600 -235.33172 -235.33172 0.00015930839 -0.011363076 0.011927107 -8.6105873e-05 -235.33172 0 1394606 -235.33172 -235.33172 0.00017263679 0.0020634333 -0.0015947265 4.9203563e-05 -235.33172 0 Loop time of 1.23701 on 1 procs for 1061 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329183873 -235.331718109 -235.331718109 Force two-norm initial, final = 0.614787 5.72855e-06 Force max component initial, final = 0.535178 4.42243e-06 Final line search alpha, max atom move = 1 4.42243e-06 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64764 | 0.64764 | 0.64764 | 0.0 | 52.36 Neigh | 0.39272 | 0.39272 | 0.39272 | 0.0 | 31.75 Comm | 0.039352 | 0.039352 | 0.039352 | 0.0 | 3.18 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.08 Other | | 0.1561 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 870 Dangerous builds = 806 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394606 -235.32249 -235.32249 158.38169 120.72514 87.431471 266.98846 -235.32249 0 1394700 -235.32437 -235.32437 -5.0043801 -0.15050088 2.2051484 -17.067788 -235.32437 0 1394800 -235.32447 -235.32447 6.4715954 4.7157856 3.8358693 10.863131 -235.32447 0 1394900 -235.32453 -235.32453 -6.1181698 -7.7566097 -8.4333606 -2.1645391 -235.32453 0 1395000 -235.32475 -235.32475 -0.89944515 -0.81978341 -0.60697247 -1.2715796 -235.32475 0 1395100 -235.3248 -235.3248 -0.7143568 -0.58290361 -0.80685277 -0.75331403 -235.3248 0 1395200 -235.3248 -235.3248 0.038514899 0.32612511 0.02458142 -0.23516183 -235.3248 0 1395300 -235.3248 -235.3248 0.031491168 0.019740651 0.071520745 0.0032121081 -235.3248 0 1395400 -235.3248 -235.3248 -0.11459654 -0.087024152 -0.043213555 -0.21355191 -235.3248 0 1395500 -235.3248 -235.3248 -0.0020226529 -0.0042458211 0.0066594173 -0.008481555 -235.3248 0 1395594 -235.3248 -235.3248 -0.0010310383 -0.0011247274 -0.00099055625 -0.00097783125 -235.3248 0 Loop time of 1.02075 on 1 procs for 988 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322493192 -235.324802013 -235.324802013 Force two-norm initial, final = 0.660637 3.84842e-06 Force max component initial, final = 0.572123 2.41131e-06 Final line search alpha, max atom move = 1 2.41131e-06 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54527 | 0.54527 | 0.54527 | 0.0 | 53.42 Neigh | 0.30111 | 0.30111 | 0.30111 | 0.0 | 29.50 Comm | 0.057872 | 0.057872 | 0.057872 | 0.0 | 5.67 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.10 Other | | 0.1153 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 678 Dangerous builds = 599 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395594 -235.31152 -235.31152 136.44051 95.129634 89.766075 224.42582 -235.31152 0 1395600 -235.31233 -235.31233 2.9494905 54.157557 10.206839 -55.515925 -235.31233 0 1395700 -235.31271 -235.31271 0.61382192 3.2483632 -0.84706603 -0.55983137 -235.31271 0 1395800 -235.31274 -235.31274 0.0099558954 0.58736764 -0.052653575 -0.50484638 -235.31274 0 1395900 -235.31274 -235.31274 -0.34056306 -0.12077146 -0.64507238 -0.25584533 -235.31274 0 1396000 -235.31274 -235.31274 -0.004894517 -0.0744849 0.045398374 0.014402975 -235.31274 0 1396100 -235.31274 -235.31274 -0.00026357417 -0.0045998365 0.0033451513 0.00046396269 -235.31274 0 1396200 -235.31274 -235.31274 -5.6351264e-05 -0.00013702668 -5.503653e-05 2.300942e-05 -235.31274 0 1396222 -235.31274 -235.31274 -0.00013704329 0.00025345116 0.00025054211 -0.00091512313 -235.31274 0 Loop time of 0.264767 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311516453 -235.312738437 -235.312738437 Force two-norm initial, final = 0.560368 2.12272e-06 Force max component initial, final = 0.481097 1.96164e-06 Final line search alpha, max atom move = 1 1.96164e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18189 | 0.18189 | 0.18189 | 0.0 | 68.70 Neigh | 0.03419 | 0.03419 | 0.03419 | 0.0 | 12.91 Comm | 0.012817 | 0.012817 | 0.012817 | 0.0 | 4.84 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.05 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.22 Other | | 0.03517 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 155 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 : 1396222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396222 -235.2915 -235.2915 114.74065 62.261721 85.557432 196.40279 -235.2915 0 1396300 -235.29231 -235.29231 -1.1675676 0.7858545 0.73352035 -5.0220777 -235.29231 0 1396400 -235.29234 -235.29234 1.0332245 0.82825274 0.67347816 1.5979427 -235.29234 0 1396500 -235.29234 -235.29234 -0.23577918 -0.2237718 -0.18236578 -0.30119995 -235.29234 0 1396600 -235.29234 -235.29234 -0.23255617 -0.18449158 -0.24992003 -0.2632569 -235.29234 0 1396700 -235.29234 -235.29234 0.029383143 -0.010008283 0.044013029 0.054144683 -235.29234 0 1396728 -235.29234 -235.29234 -0.0093168801 -0.010127604 -0.0012292177 -0.016593819 -235.29234 0 Loop time of 0.299051 on 1 procs for 506 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.291504306 -235.292343934 -235.292343934 Force two-norm initial, final = 0.481315 4.2003e-05 Force max component initial, final = 0.421144 3.55795e-05 Final line search alpha, max atom move = 1 3.55795e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21412 | 0.21412 | 0.21412 | 0.0 | 71.60 Neigh | 0.034091 | 0.034091 | 0.034091 | 0.0 | 11.40 Comm | 0.010609 | 0.010609 | 0.010609 | 0.0 | 3.55 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.17 Other | | 0.03965 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 148 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396728 -235.26304 -235.26304 103.48356 39.654293 73.138815 197.65756 -235.26304 0 1396800 -235.2638 -235.2638 -8.0483564 -7.2333079 -7.154045 -9.7577162 -235.2638 0 1396900 -235.26385 -235.26385 -2.3610475 -5.6447216 -5.5866443 4.1482235 -235.26385 0 1397000 -235.26396 -235.26396 1.6883756 1.4971644 0.19321118 3.3747512 -235.26396 0 1397100 -235.26399 -235.26399 -0.22128334 -0.463766 0.079268192 -0.27935222 -235.26399 0 1397200 -235.26399 -235.26399 0.018878617 0.0053288014 0.054681341 -0.0033742927 -235.26399 0 1397300 -235.26399 -235.26399 0.0029660871 -0.0084980904 -0.0032488128 0.020645165 -235.26399 0 1397384 -235.26399 -235.26399 0.0098876743 0.013290096 0.0031184267 0.013254501 -235.26399 0 Loop time of 0.623828 on 1 procs for 656 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.263035197 -235.263991039 -235.263991039 Force two-norm initial, final = 0.463909 4.10837e-05 Force max component initial, final = 0.423931 2.85175e-05 Final line search alpha, max atom move = 1 2.85175e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33906 | 0.33906 | 0.33906 | 0.0 | 54.35 Neigh | 0.22688 | 0.22688 | 0.22688 | 0.0 | 36.37 Comm | 0.021631 | 0.021631 | 0.021631 | 0.0 | 3.47 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.09 Other | | 0.03555 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 500 Dangerous builds = 459 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397384 -235.2316 -235.2316 125.19359 60.575473 71.022007 243.98328 -235.2316 0 1397400 -235.233 -235.233 -15.991214 -22.350415 -20.784019 -4.8392087 -235.233 0 1397500 -235.23316 -235.23316 -2.8941716 1.3338386 0.83005399 -10.846407 -235.23316 0 1397600 -235.23322 -235.23322 5.7889585 3.8776879 4.0791877 9.4099998 -235.23322 0 1397700 -235.23334 -235.23334 -4.4420952 -4.4463411 -4.4450111 -4.4349333 -235.23334 0 1397800 -235.23341 -235.23341 -1.5211067 -0.92074131 -1.4881 -2.1544789 -235.23341 0 1397900 -235.23341 -235.23341 -0.53564408 -0.31696755 -0.82756687 -0.46239783 -235.23341 0 1398000 -235.23341 -235.23341 -0.078490496 -0.075596075 -0.064979949 -0.094895463 -235.23341 0 1398100 -235.23341 -235.23341 -0.019605262 0.073881886 -0.11481592 -0.017881753 -235.23341 0 1398200 -235.23341 -235.23341 -0.00044977405 -0.00098213518 -0.00063142546 0.00026423847 -235.23341 0 1398300 -235.23341 -235.23341 0.00048810548 0.00050488764 0.00049371928 0.00046570951 -235.23341 0 1398400 -235.23341 -235.23341 4.5802972e-07 7.138334e-06 6.848285e-06 -1.261253e-05 -235.23341 0 1398449 -235.23341 -235.23341 1.1095817e-06 1.0975245e-06 1.1630128e-06 1.0682078e-06 -235.23341 0 Loop time of 0.492957 on 1 procs for 1065 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.231601224 -235.233410256 -235.233410256 Force two-norm initial, final = 0.567009 9.5636e-09 Force max component initial, final = 0.523397 2.4956e-09 Final line search alpha, max atom move = 0.5 1.2478e-09 Iterations, force evaluations = 1065 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.274 | 0.274 | 0.274 | 0.0 | 55.58 Neigh | 0.13816 | 0.13816 | 0.13816 | 0.0 | 28.03 Comm | 0.027711 | 0.027711 | 0.027711 | 0.0 | 5.62 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.04 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.18 Other | | 0.05202 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 619 Dangerous builds = 576 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398449 -235.20755 -235.20755 164.04316 120.28453 68.056725 303.78824 -235.20755 0 1398500 -235.21112 -235.21112 -25.260495 -33.901876 -31.78148 -10.098129 -235.21112 0 1398600 -235.21127 -235.21127 -0.47934971 -2.468621 -2.6854462 3.7160181 -235.21127 0 1398700 -235.21129 -235.21129 -0.12315015 0.02414278 -0.18718019 -0.20641305 -235.21129 0 1398800 -235.21129 -235.21129 -0.20916759 -0.22577059 -0.088296687 -0.3134355 -235.21129 0 1398900 -235.21129 -235.21129 -0.083555059 -0.099939193 -0.00031246468 -0.15041352 -235.21129 0 1399000 -235.21129 -235.21129 0.053525285 0.11777527 0.056544519 -0.01374393 -235.21129 0 1399100 -235.21129 -235.21129 0.002992078 0.0083128123 0.037226798 -0.036563376 -235.21129 0 1399130 -235.21129 -235.21129 0.0056884666 0.017322996 -0.0034633479 0.0032057518 -235.21129 0 Loop time of 0.335878 on 1 procs for 681 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207551711 -235.211287222 -235.211287222 Force two-norm initial, final = 0.726066 4.45522e-05 Force max component initial, final = 0.651862 3.71779e-05 Final line search alpha, max atom move = 1 3.71779e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22381 | 0.22381 | 0.22381 | 0.0 | 66.63 Neigh | 0.039354 | 0.039354 | 0.039354 | 0.0 | 11.72 Comm | 0.034436 | 0.034436 | 0.034436 | 0.0 | 10.25 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.18 Other | | 0.03754 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 166 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 : 1399130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399130 -235.20223 -235.20223 151.83433 138.42513 48.838079 268.23976 -235.20223 0 1399200 -235.20491 -235.20491 -2.3895421 -5.74654 -6.4340835 5.0119974 -235.20491 0 1399300 -235.205 -235.205 4.36765 3.4674239 3.2447775 6.3907485 -235.205 0 1399400 -235.20508 -235.20508 0.044734008 -0.039612259 -0.10477528 0.27858956 -235.20508 0 1399500 -235.20508 -235.20508 -0.054043195 -0.19340508 0.12754329 -0.096267794 -235.20508 0 1399600 -235.20508 -235.20508 -0.033666768 -0.033611582 -0.040257195 -0.027131527 -235.20508 0 1399700 -235.20508 -235.20508 0.00024748678 0.0014421691 -0.00010419555 -0.00059551326 -235.20508 0 1399800 -235.20508 -235.20508 -5.198017e-06 -3.9023501e-06 -9.8222724e-06 -1.8694285e-06 -235.20508 0 1399842 -235.20508 -235.20508 3.5929358e-09 -7.2518991e-08 9.1949622e-08 -8.6518229e-09 -235.20508 0 Loop time of 0.671285 on 1 procs for 712 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.202227614 -235.205084639 -235.205084639 Force two-norm initial, final = 0.665131 4.61136e-09 Force max component initial, final = 0.575803 8.17781e-10 Final line search alpha, max atom move = 0.5 4.08891e-10 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43865 | 0.43865 | 0.43865 | 0.0 | 65.35 Neigh | 0.11417 | 0.11417 | 0.11417 | 0.0 | 17.01 Comm | 0.048656 | 0.048656 | 0.048656 | 0.0 | 7.25 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.06899 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 298 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399842 -235.20403 -235.20403 45.325522 32.13777 22.61408 81.224715 -235.20403 0 1399900 -235.2042 -235.2042 -1.6021672 -5.0549282 1.0822007 -0.83377414 -235.2042 0 1400000 -235.2042 -235.2042 -0.099655463 -0.16003061 -0.033191456 -0.10574433 -235.2042 0 1400100 -235.2042 -235.2042 0.020601798 0.15011834 -0.051050733 -0.037262208 -235.2042 0 1400200 -235.2042 -235.2042 0.00080322698 -0.014217722 0.027783249 -0.011155846 -235.2042 0 1400300 -235.2042 -235.2042 0.0013532361 0.011029009 0.004242833 -0.011212134 -235.2042 0 1400400 -235.2042 -235.2042 -0.00072540644 -0.00066928914 -0.0007520848 -0.00075484538 -235.2042 0 1400402 -235.2042 -235.2042 0.0011951557 0.00058931325 0.0013990093 0.0015971445 -235.2042 0 Loop time of 0.447871 on 1 procs for 560 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204028766 -235.204199414 -235.204199414 Force two-norm initial, final = 0.195367 4.76704e-06 Force max component initial, final = 0.174408 3.42921e-06 Final line search alpha, max atom move = 1 3.42921e-06 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30697 | 0.30697 | 0.30697 | 0.0 | 68.54 Neigh | 0.011276 | 0.011276 | 0.011276 | 0.0 | 2.52 Comm | 0.024971 | 0.024971 | 0.024971 | 0.0 | 5.58 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.12 Other | | 0.104 | | | 23.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400402 -235.20367 -235.20367 23.610042 16.350605 12.25391 42.225611 -235.20367 0 1400500 -235.20372 -235.20372 0.24273183 0.15761009 0.16363612 0.40694929 -235.20372 0 1400600 -235.20372 -235.20372 -0.011399285 -0.010156521 -0.011580134 -0.012461202 -235.20372 0 1400700 -235.20372 -235.20372 -0.0001518417 -0.00015492935 -0.00016969351 -0.00013090224 -235.20372 0 1400793 -235.20372 -235.20372 1.337541e-05 1.0635492e-05 1.5923469e-05 1.356727e-05 -235.20372 0 Loop time of 0.235123 on 1 procs for 391 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203674605 -235.203718874 -235.203718874 Force two-norm initial, final = 0.101535 5.14156e-08 Force max component initial, final = 0.0906746 3.41957e-08 Final line search alpha, max atom move = 1 3.41957e-08 Iterations, force evaluations = 391 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20428 | 0.20428 | 0.20428 | 0.0 | 86.88 Neigh | 0.0052454 | 0.0052454 | 0.0052454 | 0.0 | 2.23 Comm | 0.0059192 | 0.0059192 | 0.0059192 | 0.0 | 2.52 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.15 Other | | 0.01928 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8420 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8420 Ave neighs/atom = 72.5862 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 : 1400793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400793 -235.20366 -235.20366 2.8529934 1.9815188 1.478755 5.0987064 -235.20366 0 1400800 -235.20366 -235.20366 0.00094932545 -0.37368435 0.65099186 -0.27445953 -235.20366 0 1400900 -235.20366 -235.20366 -0.00045280441 0.0015197364 -0.000221222 -0.0026569276 -235.20366 0 1401000 -235.20366 -235.20366 -0.00040494634 -0.00016639672 -0.00058534649 -0.0004630958 -235.20366 0 1401100 -235.20366 -235.20366 -4.9110809e-05 -6.2173152e-05 -0.00013658691 5.1427632e-05 -235.20366 0 1401154 -235.20366 -235.20366 7.9796242e-09 -3.3918691e-08 1.6830342e-08 4.1027222e-08 -235.20366 0 Loop time of 0.121448 on 1 procs for 361 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.203657487 -235.203658134 -235.203658134 Force two-norm initial, final = 0.0122648 2.45103e-09 Force max component initial, final = 0.0109493 4.97387e-10 Final line search alpha, max atom move = 0.5 2.48694e-10 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096641 | 0.096641 | 0.096641 | 0.0 | 79.57 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.65 Comm | 0.0053132 | 0.0053132 | 0.0053132 | 0.0 | 4.37 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.07 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.25 Other | | 0.01831 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 1401154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401154 -235.204 -235.204 -17.625498 -12.357589 -9.0856552 -31.43325 -235.204 0 1401200 -235.20403 -235.20403 -0.10875406 0.44508426 -0.89496251 0.12361607 -235.20403 0 1401300 -235.20403 -235.20403 0.011818648 0.010284235 -0.0074766845 0.032648394 -235.20403 0 1401400 -235.20403 -235.20403 0.14106509 0.11136322 0.12838487 0.18344719 -235.20403 0 1401500 -235.20403 -235.20403 0.024847632 0.03459034 0.057273671 -0.017321115 -235.20403 0 1401600 -235.20403 -235.20403 0.0079107103 0.004790802 0.010528246 0.008413083 -235.20403 0 1401700 -235.20403 -235.20403 0.0056538912 0.004198388 0.006668378 0.0060949075 -235.20403 0 1401800 -235.20403 -235.20403 5.0871071e-06 1.0359503e-05 -1.3073301e-05 1.7975119e-05 -235.20403 0 1401900 -235.20403 -235.20403 -2.507854e-05 -2.4368999e-05 -2.3772754e-05 -2.7093865e-05 -235.20403 0 1401969 -235.20403 -235.20403 2.1200322e-07 -3.9415388e-07 -4.5145634e-07 1.4816199e-06 -235.20403 0 Loop time of 0.601552 on 1 procs for 815 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204001747 -235.204026598 -235.204026598 Force two-norm initial, final = 0.0756914 5.42088e-09 Force max component initial, final = 0.0675021 3.18182e-09 Final line search alpha, max atom move = 1 3.18182e-09 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4527 | 0.4527 | 0.4527 | 0.0 | 75.26 Neigh | 0.0058141 | 0.0058141 | 0.0058141 | 0.0 | 0.97 Comm | 0.02587 | 0.02587 | 0.02587 | 0.0 | 4.30 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.13 Other | | 0.1163 | | | 19.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401969 -235.20468 -235.20468 -37.000911 -26.28494 -18.712752 -66.005041 -235.20468 0 1402000 -235.20479 -235.20479 -7.5989004 -8.5278411 -5.7967199 -8.4721401 -235.20479 0 1402100 -235.20479 -235.20479 -0.65451091 0.077667026 -1.1698042 -0.87139555 -235.20479 0 1402200 -235.20479 -235.20479 -0.077540545 -0.31620548 0.19363213 -0.11004828 -235.20479 0 1402300 -235.20479 -235.20479 -0.0067794709 0.066322131 -0.044039457 -0.042621086 -235.20479 0 1402400 -235.20479 -235.20479 0.010771014 0.0037942503 0.0037290006 0.024789792 -235.20479 0 1402500 -235.20479 -235.20479 -0.012076233 -0.012970271 -0.012732616 -0.010525813 -235.20479 0 1402600 -235.20479 -235.20479 -0.00015995689 0.00041105261 0.00047627549 -0.0013671988 -235.20479 0 1402676 -235.20479 -235.20479 -3.6242316e-05 -0.00013390795 5.2854909e-05 -2.7673904e-05 -235.20479 0 Loop time of 0.551733 on 1 procs for 707 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.204681728 -235.204794684 -235.204794684 Force two-norm initial, final = 0.158971 1.72147e-06 Force max component initial, final = 0.14174 3.09684e-07 Final line search alpha, max atom move = 0.5 1.54842e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40956 | 0.40956 | 0.40956 | 0.0 | 74.23 Neigh | 0.027716 | 0.027716 | 0.027716 | 0.0 | 5.02 Comm | 0.028026 | 0.028026 | 0.028026 | 0.0 | 5.08 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.12 Other | | 0.08564 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402676 -235.20698 -235.20698 -90.72373 -82.029795 -29.670983 -160.47041 -235.20698 0 1402700 -235.20789 -235.20789 -2.1699238 5.0766661 -0.33491136 -11.251526 -235.20789 0 1402800 -235.20798 -235.20798 6.0116007 3.8882308 3.8457237 10.300848 -235.20798 0 1402900 -235.20801 -235.20801 -5.530065 -7.1820887 -7.1769443 -2.2311622 -235.20801 0 1403000 -235.20813 -235.20813 0.31930613 -0.038332449 -0.04031415 1.036565 -235.20813 0 1403100 -235.20814 -235.20814 -0.026218746 -0.01510981 0.10354755 -0.16709397 -235.20814 0 1403200 -235.20814 -235.20814 0.034183842 0.027540808 0.001438793 0.073571926 -235.20814 0 1403300 -235.20814 -235.20814 0.17126564 0.13613623 0.11856316 0.25909754 -235.20814 0 1403400 -235.20814 -235.20814 -0.024374499 -0.065152033 0.0048129305 -0.012784394 -235.20814 0 1403500 -235.20814 -235.20814 -0.00034926107 -0.0023752467 -0.0040856988 0.0054131623 -235.20814 0 1403580 -235.20814 -235.20814 -0.00034718375 -0.00027793302 -0.00032329462 -0.0004403236 -235.20814 0 Loop time of 0.969455 on 1 procs for 904 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206979488 -235.208143573 -235.208143573 Force two-norm initial, final = 0.396453 1.4277e-06 Force max component initial, final = 0.344576 9.45599e-07 Final line search alpha, max atom move = 1 9.45599e-07 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50286 | 0.50286 | 0.50286 | 0.0 | 51.87 Neigh | 0.26989 | 0.26989 | 0.26989 | 0.0 | 27.84 Comm | 0.068604 | 0.068604 | 0.068604 | 0.0 | 7.08 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.09 Other | | 0.127 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 546 Dangerous builds = 504 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403580 -235.22177 -235.22177 -163.81941 -146.39171 -52.30513 -292.7614 -235.22177 0 1403600 -235.2251 -235.2251 -13.866637 -17.860912 -15.974229 -7.7647701 -235.2251 0 1403700 -235.22538 -235.22538 -4.9456178 0.88007821 0.13859748 -15.855529 -235.22538 0 1403800 -235.2255 -235.2255 9.9899816 6.2453096 6.6625929 17.062042 -235.2255 0 1403900 -235.22558 -235.22558 -7.7292702 -10.277414 -9.8911848 -3.0192117 -235.22558 0 1404000 -235.22585 -235.22585 0.84776308 -0.011369384 0.084094138 2.4705645 -235.22585 0 1404100 -235.22592 -235.22592 -0.7701674 1.0643774 -1.2823889 -2.0924907 -235.22592 0 1404200 -235.22592 -235.22592 -0.15351835 -0.20406949 -0.027450396 -0.22903516 -235.22592 0 1404300 -235.22592 -235.22592 0.23905029 0.40856317 0.40609763 -0.097509942 -235.22592 0 1404400 -235.22592 -235.22592 -0.0048075744 -0.01335071 0.0042766011 -0.0053486142 -235.22592 0 1404500 -235.22592 -235.22592 -0.00099455474 -0.00090781694 -0.00033740879 -0.0017384385 -235.22592 0 1404600 -235.22592 -235.22592 -0.0029622014 0.002983185 -0.0057140239 -0.0061557653 -235.22592 0 1404665 -235.22592 -235.22592 -0.0004099366 0.00062862793 -0.00063577599 -0.0012226617 -235.22592 0 Loop time of 1.17083 on 1 procs for 1085 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.221773633 -235.225921716 -235.225921716 Force two-norm initial, final = 0.72064 3.26695e-06 Force max component initial, final = 0.62851 2.62514e-06 Final line search alpha, max atom move = 1 2.62514e-06 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61182 | 0.61182 | 0.61182 | 0.0 | 52.26 Neigh | 0.28788 | 0.28788 | 0.28788 | 0.0 | 24.59 Comm | 0.061708 | 0.061708 | 0.061708 | 0.0 | 5.27 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.09 Other | | 0.2082 | | | 17.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 740 Dangerous builds = 656 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404665 -235.25305 -235.25305 -139.02618 -92.328398 -63.73732 -261.01283 -235.25305 0 1404700 -235.25519 -235.25519 3.9837722 5.9337287 5.8202256 0.19736238 -235.25519 0 1404800 -235.25522 -235.25522 -5.321212 -2.6636324 -2.7572552 -10.542748 -235.25522 0 1404900 -235.25538 -235.25538 0.76682724 0.27094827 0.50169467 1.5278388 -235.25538 0 1405000 -235.2554 -235.2554 -0.098883534 -0.12240043 0.02833564 -0.20258581 -235.2554 0 1405100 -235.2554 -235.2554 0.00057560221 -0.0014409746 0.0047027125 -0.0015349313 -235.2554 0 1405200 -235.2554 -235.2554 0.00043866595 0.00041298163 0.0013125851 -0.00040956893 -235.2554 0 Loop time of 0.5914 on 1 procs for 535 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.253046564 -235.255395538 -235.255395538 Force two-norm initial, final = 0.61686 3.26408e-06 Force max component initial, final = 0.560128 2.81571e-06 Final line search alpha, max atom move = 1 2.81571e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33697 | 0.33697 | 0.33697 | 0.0 | 56.98 Neigh | 0.193 | 0.193 | 0.193 | 0.0 | 32.63 Comm | 0.028114 | 0.028114 | 0.028114 | 0.0 | 4.75 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.09 Other | | 0.03272 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 328 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405200 -235.28413 -235.28413 -107.30637 -51.259132 -68.948126 -201.71184 -235.28413 0 1405300 -235.28517 -235.28517 -0.71903662 -1.2434931 -1.1657305 0.25211371 -235.28517 0 1405400 -235.28519 -235.28519 0.35699819 0.89276898 -0.080830834 0.25905644 -235.28519 0 1405500 -235.28519 -235.28519 -0.022109055 -0.007427936 -0.032618482 -0.026280747 -235.28519 0 1405600 -235.28519 -235.28519 -0.0021817067 -0.031578461 -0.014325938 0.039359279 -235.28519 0 1405700 -235.28519 -235.28519 -6.0589141e-05 -0.0020806954 0.000348184 0.001550744 -235.28519 0 1405800 -235.28519 -235.28519 4.8345203e-07 2.5196246e-07 7.3712499e-06 -6.1728563e-06 -235.28519 0 1405900 -235.28519 -235.28519 2.9672715e-08 -4.4345206e-07 1.5972882e-07 3.7274138e-07 -235.28519 0 1405950 -235.28519 -235.28519 -2.4678263e-08 -3.498333e-08 -2.5030174e-08 -1.4021284e-08 -235.28519 0 Loop time of 0.602608 on 1 procs for 750 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.284126419 -235.285191741 -235.285191741 Force two-norm initial, final = 0.474393 2.02928e-10 Force max component initial, final = 0.432742 8.20401e-11 Final line search alpha, max atom move = 1 8.20401e-11 Iterations, force evaluations = 750 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4179 | 0.4179 | 0.4179 | 0.0 | 69.35 Neigh | 0.045578 | 0.045578 | 0.045578 | 0.0 | 7.56 Comm | 0.041973 | 0.041973 | 0.041973 | 0.0 | 6.97 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.12 Other | | 0.09629 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405950 -235.30725 -235.30725 -109.4184 -61.299925 -83.528538 -183.42674 -235.30725 0 1406000 -235.30759 -235.30759 13.518338 16.889557 17.372692 6.2927662 -235.30759 0 1406100 -235.30779 -235.30779 -10.239146 -8.5697615 -8.0560856 -14.09159 -235.30779 0 1406200 -235.30786 -235.30786 -3.1802197 -6.1551896 -6.9149478 3.5294782 -235.30786 0 1406300 -235.3079 -235.3079 3.5815961 4.3760296 4.5315506 1.8372082 -235.3079 0 1406400 -235.30801 -235.30801 -0.62425388 -0.12498327 0.1259005 -1.8736789 -235.30801 0 1406500 -235.30801 -235.30801 0.31420677 -0.054123159 0.43029795 0.56644553 -235.30801 0 1406600 -235.30801 -235.30801 0.073044592 0.045927755 0.123542 0.049664027 -235.30801 0 1406700 -235.30801 -235.30801 0.0078636432 0.018172556 0.0045261242 0.00089224899 -235.30801 0 1406800 -235.30801 -235.30801 8.6835689e-05 -4.8815982e-05 0.00024003277 6.9290276e-05 -235.30801 0 1406821 -235.30801 -235.30801 -0.00042320394 -0.00059421643 -0.00028783823 -0.00038755715 -235.30801 0 Loop time of 1.02173 on 1 procs for 871 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307254882 -235.308011665 -235.308011665 Force two-norm initial, final = 0.454201 1.64393e-06 Force max component initial, final = 0.393432 1.27396e-06 Final line search alpha, max atom move = 1 1.27396e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53256 | 0.53256 | 0.53256 | 0.0 | 52.12 Neigh | 0.33763 | 0.33763 | 0.33763 | 0.0 | 33.04 Comm | 0.057194 | 0.057194 | 0.057194 | 0.0 | 5.60 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.09 Other | | 0.09329 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 674 Dangerous builds = 605 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406821 -235.32129 -235.32129 -122.33059 -87.694452 -87.919317 -191.37801 -235.32129 0 1406900 -235.32214 -235.32214 -5.5390689 -3.3398909 1.4229671 -14.700283 -235.32214 0 1407000 -235.32217 -235.32217 -0.53926723 -0.37566427 -0.51563821 -0.72649922 -235.32217 0 1407100 -235.32217 -235.32217 -0.10321728 -0.18924496 0.09474727 -0.21515415 -235.32217 0 1407200 -235.32217 -235.32217 0.0035265772 -0.0036041007 0.011066401 0.003117431 -235.32217 0 1407300 -235.32217 -235.32217 -2.5988951e-05 0.0065867956 -0.00042220557 -0.0062425569 -235.32217 0 1407368 -235.32217 -235.32217 -0.00094438232 -0.0011877287 -0.0011916339 -0.00045378431 -235.32217 0 Loop time of 0.487227 on 1 procs for 547 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321287732 -235.322174554 -235.322174554 Force two-norm initial, final = 0.491296 4.22426e-06 Force max component initial, final = 0.410397 2.55497e-06 Final line search alpha, max atom move = 1 2.55497e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38376 | 0.38376 | 0.38376 | 0.0 | 78.76 Neigh | 0.04269 | 0.04269 | 0.04269 | 0.0 | 8.76 Comm | 0.011846 | 0.011846 | 0.011846 | 0.0 | 2.43 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.11 Other | | 0.04831 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 140 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407368 -235.32858 -235.32858 -135.17543 -110.58263 -83.168616 -211.77504 -235.32858 0 1407400 -235.32976 -235.32976 15.061078 7.5664222 4.6930167 32.923794 -235.32976 0 1407500 -235.33005 -235.33005 -2.9134623 0.096999397 -4.9407268 -3.8966595 -235.33005 0 1407600 -235.33007 -235.33007 0.2495843 0.30122209 0.23814976 0.20938106 -235.33007 0 1407700 -235.33007 -235.33007 0.037096154 -0.030809411 0.53454109 -0.39244322 -235.33007 0 1407800 -235.33007 -235.33007 -0.003451136 -0.00056664263 0.00070104948 -0.010487815 -235.33007 0 1407900 -235.33007 -235.33007 0.0010556839 0.00068682586 0.00040250932 0.0020777165 -235.33007 0 1408000 -235.33007 -235.33007 -0.00045119259 -0.00038424397 -0.00030765666 -0.00066167713 -235.33007 0 1408100 -235.33007 -235.33007 1.4395095e-06 -0.00010460906 0.00015535318 -4.6425587e-05 -235.33007 0 1408200 -235.33007 -235.33007 1.573096e-06 2.4342942e-05 -1.1998291e-05 -7.6253629e-06 -235.33007 0 1408300 -235.33007 -235.33007 2.617636e-06 -2.3729661e-06 8.4642402e-06 1.7616338e-06 -235.33007 0 1408400 -235.33007 -235.33007 1.9585084e-06 3.9079441e-06 6.824336e-07 1.2851476e-06 -235.33007 0 1408500 -235.33007 -235.33007 -4.9132847e-07 -1.3640808e-06 -5.9263344e-07 4.8272887e-07 -235.33007 0 1408600 -235.33007 -235.33007 9.0004853e-07 5.6647106e-07 1.0451513e-06 1.0885232e-06 -235.33007 0 1408654 -235.33007 -235.33007 -5.8986406e-08 -1.1315217e-07 2.7344164e-08 -9.1151216e-08 -235.33007 0 Loop time of 0.643905 on 1 procs for 1286 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328578776 -235.330068637 -235.330068637 Force two-norm initial, final = 0.544981 3.2816e-10 Force max component initial, final = 0.454017 2.42473e-10 Final line search alpha, max atom move = 1 2.42473e-10 Iterations, force evaluations = 1286 2569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46472 | 0.46472 | 0.46472 | 0.0 | 72.17 Neigh | 0.061269 | 0.061269 | 0.061269 | 0.0 | 9.52 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 3.33 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.03 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.17 Other | | 0.0952 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 162 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408654 -235.33354 -235.33354 -134.8384 -112.02879 -72.003216 -220.48319 -235.33354 0 1408700 -235.33415 -235.33415 -11.646155 -23.906129 -27.981109 16.948773 -235.33415 0 1408800 -235.33477 -235.33477 15.278879 19.641133 20.928754 5.2667511 -235.33477 0 1408900 -235.33508 -235.33508 -13.582852 -12.492925 -11.992435 -16.263197 -235.33508 0 1409000 -235.33526 -235.33526 -5.0677198 -9.5707532 -11.554994 5.9225884 -235.33526 0 1409100 -235.33578 -235.33578 -13.329434 -20.542587 -4.5235719 -14.922144 -235.33578 0 1409200 -235.3358 -235.3358 2.4375289 0.70782364 4.11498 2.4897831 -235.3358 0 1409300 -235.3358 -235.3358 0.3515324 0.4340338 0.45859787 0.16196552 -235.3358 0 1409400 -235.3358 -235.3358 -0.16516319 -0.14710338 -0.10756845 -0.24081775 -235.3358 0 1409500 -235.3358 -235.3358 -0.13252499 -0.087094618 -0.077205096 -0.23327525 -235.3358 0 1409600 -235.3358 -235.3358 -0.0017641867 -0.022215033 0.0044706221 0.012451851 -235.3358 0 1409700 -235.3358 -235.3358 -0.0030585554 -0.0011416869 -0.011558844 0.0035248644 -235.3358 0 1409800 -235.3358 -235.3358 0.0010435916 0.0011074086 -0.0013544084 0.0033777746 -235.3358 0 1409900 -235.3358 -235.3358 -9.1240502e-05 -1.9637428e-06 -2.243179e-05 -0.00024932597 -235.3358 0 Loop time of 0.875953 on 1 procs for 1246 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333536949 -235.335801512 -235.335801512 Force two-norm initial, final = 0.555463 5.39763e-07 Force max component initial, final = 0.472522 5.34403e-07 Final line search alpha, max atom move = 1 5.34403e-07 Iterations, force evaluations = 1246 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52345 | 0.52345 | 0.52345 | 0.0 | 59.76 Neigh | 0.18128 | 0.18128 | 0.18128 | 0.0 | 20.70 Comm | 0.032761 | 0.032761 | 0.032761 | 0.0 | 3.74 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.13 Other | | 0.1371 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 710 Dangerous builds = 620 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409900 -235.33793 -235.33793 -83.597534 -64.869638 -46.752336 -139.17063 -235.33793 0 1410000 -235.33825 -235.33825 -5.4378568 -11.269639 -14.570527 9.5265952 -235.33825 0 1410100 -235.33836 -235.33836 6.7478429 8.055043 8.7477865 3.4406994 -235.33836 0 1410200 -235.33842 -235.33842 -6.3479089 -5.4224176 -4.8497051 -8.771604 -235.33842 0 1410300 -235.33855 -235.33855 -1.5493844 -1.4298095 -1.962923 -1.2554207 -235.33855 0 1410400 -235.33858 -235.33858 -1.6367677 -1.586632 -2.0132349 -1.3104362 -235.33858 0 1410500 -235.33858 -235.33858 0.024450276 -0.0024287341 0.077883989 -0.0021044277 -235.33858 0 1410600 -235.33858 -235.33858 0.04363261 0.039471579 0.063360824 0.028065425 -235.33858 0 1410700 -235.33858 -235.33858 7.8080494e-05 0.00014689992 6.5757102e-05 2.1584457e-05 -235.33858 0 1410800 -235.33858 -235.33858 -8.945431e-07 -3.3061847e-05 2.3688456e-05 6.6897621e-06 -235.33858 0 1410808 -235.33858 -235.33858 2.6711009e-06 -7.8653616e-07 5.8700717e-06 2.9297671e-06 -235.33858 0 Loop time of 0.510684 on 1 procs for 908 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.337925488 -235.338581525 -235.338581525 Force two-norm initial, final = 0.345564 1.94422e-08 Force max component initial, final = 0.298133 1.25722e-08 Final line search alpha, max atom move = 1 1.25722e-08 Iterations, force evaluations = 908 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2783 | 0.2783 | 0.2783 | 0.0 | 54.50 Neigh | 0.14575 | 0.14575 | 0.14575 | 0.0 | 28.54 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 7.60 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.15 Other | | 0.04688 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 685 Dangerous builds = 600 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410808 -235.33419 -235.33419 13.463668 -8.4118403 18.721671 30.081172 -235.33419 0 1410900 -235.33444 -235.33444 -5.6951008 -4.6635703 -7.2166322 -5.2050999 -235.33444 0 1411000 -235.33444 -235.33444 0.074906706 0.092306497 0.085255148 0.047158473 -235.33444 0 1411100 -235.33444 -235.33444 0.044949349 0.0099014634 0.048080639 0.076865944 -235.33444 0 1411200 -235.33444 -235.33444 -0.012568493 -0.064720835 0.0085248653 0.018490491 -235.33444 0 1411288 -235.33444 -235.33444 -0.014893473 -0.015704001 -0.017294512 -0.011681905 -235.33444 0 Loop time of 0.153363 on 1 procs for 480 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 = -235.33418686 -235.334440113 -235.334440113 Force two-norm initial, final = 0.0834396 5.88131e-05 Force max component initial, final = 0.0644255 3.70366e-05 Final line search alpha, max atom move = 1 3.70366e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11507 | 0.11507 | 0.11507 | 0.0 | 75.03 Neigh | 0.0089495 | 0.0089495 | 0.0089495 | 0.0 | 5.84 Comm | 0.0070775 | 0.0070775 | 0.0070775 | 0.0 | 4.61 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.04 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.24 Other | | 0.02184 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1411288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411288 -235.32637 -235.32637 116.70421 79.527433 81.10691 189.47829 -235.32637 0 1411300 -235.32765 -235.32765 -23.226528 -30.012755 -34.902775 -4.7640526 -235.32765 0 1411400 -235.32794 -235.32794 5.3094094 6.5232452 6.9137102 2.4912727 -235.32794 0 1411500 -235.32798 -235.32798 -5.4327449 -5.0166348 -4.8583857 -6.4232141 -235.32798 0 1411600 -235.32817 -235.32817 0.29979542 -2.2637058 2.9337383 0.22935376 -235.32817 0 1411700 -235.3282 -235.3282 -0.72290394 -1.277373 -0.36219215 -0.52914667 -235.3282 0 1411800 -235.3282 -235.3282 -0.005219548 0.1338958 0.03928727 -0.18884172 -235.3282 0 1411900 -235.3282 -235.3282 -0.022898733 -0.050392477 -0.023631034 0.0053273102 -235.3282 0 1412000 -235.3282 -235.3282 -0.074550715 -0.044500807 -0.24483532 0.065683986 -235.3282 0 1412100 -235.3282 -235.3282 0.018994829 -0.022412404 -0.025658371 0.10505526 -235.3282 0 1412200 -235.3282 -235.3282 0.042415246 0.096634123 0.02298438 0.0076272356 -235.3282 0 1412255 -235.3282 -235.3282 -0.017114675 -0.01948238 -0.015736948 -0.016124698 -235.3282 0 Loop time of 0.948538 on 1 procs for 967 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.326365635 -235.328204225 -235.328204225 Force two-norm initial, final = 0.477757 6.45725e-05 Force max component initial, final = 0.405846 4.17532e-05 Final line search alpha, max atom move = 1 4.17532e-05 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54238 | 0.54238 | 0.54238 | 0.0 | 57.18 Neigh | 0.25299 | 0.25299 | 0.25299 | 0.0 | 26.67 Comm | 0.050851 | 0.050851 | 0.050851 | 0.0 | 5.36 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.09 Other | | 0.1013 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 557 Dangerous builds = 516 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412255 -235.31848 -235.31848 137.52074 97.985175 73.568179 241.00885 -235.31848 0 1412300 -235.32042 -235.32042 -3.8936149 -1.0142599 -0.21146362 -10.455121 -235.32042 0 1412400 -235.3205 -235.3205 8.870924 6.6483424 6.0253758 13.939054 -235.3205 0 1412500 -235.32055 -235.32055 -5.8736882 -7.4026867 -7.7339252 -2.4844525 -235.32055 0 1412600 -235.32059 -235.32059 -2.1933998 -0.33172459 0.14850667 -6.3969815 -235.32059 0 1412700 -235.32085 -235.32085 -1.0055373 -1.903655 -1.8781115 0.76515451 -235.32085 0 1412800 -235.32087 -235.32087 -1.2077272 -3.5823254 -0.37717758 0.33632128 -235.32087 0 1412900 -235.32087 -235.32087 -0.039053555 -0.056726396 -0.013517534 -0.046916736 -235.32087 0 1413000 -235.32087 -235.32087 -1.5565446e-05 -0.00069583766 0.0011464256 -0.00049728424 -235.32087 0 1413083 -235.32087 -235.32087 -0.00050304365 -7.6543684e-05 -0.00024512462 -0.0011874627 -235.32087 0 Loop time of 0.630183 on 1 procs for 828 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318475499 -235.320867636 -235.320867636 Force two-norm initial, final = 0.58416 2.99042e-06 Force max component initial, final = 0.516407 2.54383e-06 Final line search alpha, max atom move = 1 2.54383e-06 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27922 | 0.27922 | 0.27922 | 0.0 | 44.31 Neigh | 0.28167 | 0.28167 | 0.28167 | 0.0 | 44.70 Comm | 0.026633 | 0.026633 | 0.026633 | 0.0 | 4.23 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.11 Other | | 0.04186 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 783 Dangerous builds = 737 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413083 -235.3101 -235.3101 147.00674 109.98431 88.839804 242.1961 -235.3101 0 1413100 -235.31154 -235.31154 -1.8983462 -4.7556038 0.12177755 -1.0612124 -235.31154 0 1413200 -235.31185 -235.31185 -10.636542 -9.7217188 -14.502343 -7.685563 -235.31185 0 1413300 -235.31186 -235.31186 -0.011452074 -0.064192427 -0.0056497991 0.035486003 -235.31186 0 1413400 -235.31186 -235.31186 -0.0025254372 -0.013544329 0.015618416 -0.0096503988 -235.31186 0 1413500 -235.31186 -235.31186 0.013094003 0.0058840667 0.017560716 0.015837228 -235.31186 0 1413586 -235.31186 -235.31186 0.00015822067 0.00012068863 0.00017819093 0.00017578244 -235.31186 0 Loop time of 0.172932 on 1 procs for 503 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 = -235.310101526 -235.311855501 -235.311855501 Force two-norm initial, final = 0.604973 6.02478e-07 Force max component initial, final = 0.519147 3.82069e-07 Final line search alpha, max atom move = 1 3.82069e-07 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12755 | 0.12755 | 0.12755 | 0.0 | 73.76 Neigh | 0.013424 | 0.013424 | 0.013424 | 0.0 | 7.76 Comm | 0.0078418 | 0.0078418 | 0.0078418 | 0.0 | 4.53 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.05 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.24 Other | | 0.02361 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 72 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 : 1413586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413586 -235.2964 -235.2964 134.4177 97.566545 92.912906 212.77365 -235.2964 0 1413600 -235.2972 -235.2972 -17.118914 -35.472533 -28.822156 12.937949 -235.2972 0 1413700 -235.29737 -235.29737 -3.8681767 -4.2088075 -2.4858474 -4.9098753 -235.29737 0 1413800 -235.2974 -235.2974 0.18705344 0.26678402 0.20401849 0.090357796 -235.2974 0 1413900 -235.2974 -235.2974 -0.067274927 -0.055097299 -0.072084864 -0.074642619 -235.2974 0 1414000 -235.2974 -235.2974 0.0065812808 -0.011982887 -0.014080566 0.045807295 -235.2974 0 1414039 -235.2974 -235.2974 -0.01065125 -0.006480041 -0.012153509 -0.013320199 -235.2974 0 Loop time of 0.196092 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.296403202 -235.29740005 -235.29740005 Force two-norm initial, final = 0.542457 4.41646e-05 Force max component initial, final = 0.456231 2.856e-05 Final line search alpha, max atom move = 1 2.856e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12607 | 0.12607 | 0.12607 | 0.0 | 64.29 Neigh | 0.035681 | 0.035681 | 0.035681 | 0.0 | 18.20 Comm | 0.0099046 | 0.0099046 | 0.0099046 | 0.0 | 5.05 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.05 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.22 Other | | 0.02392 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 167 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 : 1414039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414039 -235.2742 -235.2742 123.11955 78.533511 90.025073 200.80007 -235.2742 0 1414100 -235.27497 -235.27497 5.978629 6.986921 2.4806021 8.4683639 -235.27497 0 1414200 -235.27501 -235.27501 -2.178038 -2.2604676 -5.2983738 1.0247272 -235.27501 0 1414300 -235.27502 -235.27502 -0.14773486 -0.054767428 -0.40858379 0.020146634 -235.27502 0 1414400 -235.27502 -235.27502 -0.029707298 -0.028949788 -0.048918141 -0.011253966 -235.27502 0 1414500 -235.27502 -235.27502 0.040944001 0.063359676 0.039270783 0.020201545 -235.27502 0 1414600 -235.27502 -235.27502 0.0099244736 -0.012416357 -0.011477328 0.053667106 -235.27502 0 1414700 -235.27502 -235.27502 -0.020714936 -0.020318895 -0.025898023 -0.01592789 -235.27502 0 1414751 -235.27502 -235.27502 -0.0078553566 -0.0081431497 -0.0082671365 -0.0071557836 -235.27502 0 Loop time of 0.258855 on 1 procs for 712 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 = -235.27419842 -235.275020661 -235.275020661 Force two-norm initial, final = 0.5034 3.03223e-05 Force max component initial, final = 0.430673 1.77332e-05 Final line search alpha, max atom move = 1 1.77332e-05 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18385 | 0.18385 | 0.18385 | 0.0 | 71.02 Neigh | 0.026554 | 0.026554 | 0.026554 | 0.0 | 10.26 Comm | 0.012168 | 0.012168 | 0.012168 | 0.0 | 4.70 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.12 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.22 Other | | 0.0354 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 119 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414751 -235.24462 -235.24462 120.95328 65.285422 81.696525 215.87788 -235.24462 0 1414800 -235.24565 -235.24565 -10.586598 -20.733469 -3.0743173 -7.9520089 -235.24565 0 1414900 -235.24571 -235.24571 0.46533602 0.22372403 0.32177667 0.85050735 -235.24571 0 1415000 -235.24572 -235.24572 -0.089537038 -0.0025350474 -0.14169556 -0.1243805 -235.24572 0 1415100 -235.24573 -235.24573 0.011739008 0.011664893 -0.026876416 0.050428548 -235.24573 0 1415200 -235.24573 -235.24573 -0.0074573385 0.0052302642 -0.014082358 -0.013519922 -235.24573 0 1415300 -235.24573 -235.24573 0.00063535199 0.0025393612 -0.0062841067 0.0056508015 -235.24573 0 1415400 -235.24573 -235.24573 0.00097617867 0.001585063 0.0040306267 -0.0026871537 -235.24573 0 1415500 -235.24573 -235.24573 5.7030194e-05 -1.2943904e-05 0.0001087837 7.525078e-05 -235.24573 0 1415530 -235.24573 -235.24573 8.2034584e-07 6.7747138e-06 -3.9738668e-06 -3.3980955e-07 -235.24573 0 Loop time of 0.27355 on 1 procs for 779 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.244620952 -235.245725411 -235.245725411 Force two-norm initial, final = 0.51799 5.7437e-08 Force max component initial, final = 0.463122 1.45406e-08 Final line search alpha, max atom move = 1 1.45406e-08 Iterations, force evaluations = 779 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19741 | 0.19741 | 0.19741 | 0.0 | 72.17 Neigh | 0.024674 | 0.024674 | 0.024674 | 0.0 | 9.02 Comm | 0.013186 | 0.013186 | 0.013186 | 0.0 | 4.82 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.05 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.23 Other | | 0.03752 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 124 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415530 -235.26487 -235.26487 -128.13905 -56.380976 -85.024931 -243.01123 -235.26487 0 1415600 -235.26723 -235.26723 -0.071141195 0.834642 0.66696504 -1.7150306 -235.26723 0 1415700 -235.26728 -235.26728 -0.53511666 -0.53539548 -0.86931727 -0.20063724 -235.26728 0 1415800 -235.2673 -235.2673 -0.25584971 -0.17283642 0.03209086 -0.62680356 -235.2673 0 1415900 -235.2673 -235.2673 1.2133765 1.4793249 1.3711248 0.7896799 -235.2673 0 1416000 -235.2673 -235.2673 -0.0072247928 -0.03760653 -0.0093989778 0.02533113 -235.2673 0 1416100 -235.2673 -235.2673 -0.018783916 -0.018859535 -0.0033727721 -0.034119441 -235.2673 0 1416200 -235.2673 -235.2673 0.0023292072 0.0037987938 0.0016586751 0.0015301526 -235.2673 0 1416218 -235.2673 -235.2673 -0.00096966998 0.00103385 -0.0019285882 -0.0020142718 -235.2673 0 Loop time of 0.39312 on 1 procs for 688 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.264870981 -235.267297541 -235.267297541 Force two-norm initial, final = 0.574108 7.07409e-06 Force max component initial, final = 0.521458 4.32276e-06 Final line search alpha, max atom move = 1 4.32276e-06 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29185 | 0.29185 | 0.29185 | 0.0 | 74.24 Neigh | 0.026804 | 0.026804 | 0.026804 | 0.0 | 6.82 Comm | 0.011573 | 0.011573 | 0.011573 | 0.0 | 2.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.16 Other | | 0.06215 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 125 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 : 1416218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416218 -235.23507 -235.23507 119.41488 56.701215 71.602462 229.94098 -235.23507 0 1416300 -235.23649 -235.23649 4.3333248 6.4762799 6.2410876 0.28260672 -235.23649 0 1416400 -235.23655 -235.23655 -0.22330016 -0.15020434 -0.24657576 -0.27312038 -235.23655 0 1416500 -235.23656 -235.23656 0.006930774 0.066117491 -0.090942821 0.045617652 -235.23656 0 1416600 -235.23656 -235.23656 -0.014703308 -0.0089414311 -0.0085802719 -0.026588222 -235.23656 0 1416689 -235.23656 -235.23656 0.010703979 0.012157887 0.0075189183 0.012435134 -235.23656 0 Loop time of 0.431198 on 1 procs for 471 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.235073855 -235.236555145 -235.236555145 Force two-norm initial, final = 0.53606 4.08981e-05 Force max component initial, final = 0.493275 2.66723e-05 Final line search alpha, max atom move = 1 2.66723e-05 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26644 | 0.26644 | 0.26644 | 0.0 | 61.79 Neigh | 0.10405 | 0.10405 | 0.10405 | 0.0 | 24.13 Comm | 0.022213 | 0.022213 | 0.022213 | 0.0 | 5.15 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.11 Other | | 0.03794 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 162 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416689 -235.20756 -235.20756 159.6474 109.32051 73.920826 295.70085 -235.20756 0 1416700 -235.21018 -235.21018 -17.328772 -16.485176 -18.281486 -17.219653 -235.21018 0 1416800 -235.21041 -235.21041 -4.1840357 -10.169652 -9.5248844 7.1424296 -235.21041 0 1416900 -235.21051 -235.21051 6.2413081 8.9697946 8.6612071 1.0929227 -235.21051 0 1417000 -235.21057 -235.21057 -7.0203485 -6.6338808 -6.6348459 -7.7923187 -235.21057 0 1417100 -235.21081 -235.21081 -4.9712477 -2.6997958 -5.0294292 -7.1845181 -235.21081 0 1417200 -235.21086 -235.21086 0.36338474 0.32567257 0.67926195 0.085219697 -235.21086 0 1417300 -235.21086 -235.21086 -0.25151559 -0.19344617 -0.32351811 -0.23758249 -235.21086 0 1417400 -235.21086 -235.21086 -0.0038208506 -0.029440101 -0.017268148 0.035245697 -235.21086 0 1417500 -235.21086 -235.21086 -0.0166451 -0.020248059 -0.019660092 -0.01002715 -235.21086 0 1417537 -235.21086 -235.21086 0.0049896766 0.0051522522 0.014314768 -0.0044979901 -235.21086 0 Loop time of 1.08538 on 1 procs for 848 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207560462 -235.21085846 -235.21085846 Force two-norm initial, final = 0.703544 3.4185e-05 Force max component initial, final = 0.634502 3.07335e-05 Final line search alpha, max atom move = 1 3.07335e-05 Iterations, force evaluations = 848 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.493 | 0.493 | 0.493 | 0.0 | 45.42 Neigh | 0.40422 | 0.40422 | 0.40422 | 0.0 | 37.24 Comm | 0.081778 | 0.081778 | 0.081778 | 0.0 | 7.53 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.08 Other | | 0.1054 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 750 Dangerous builds = 701 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417537 -235.19661 -235.19661 176.76428 156.07098 63.413713 310.80815 -235.19661 0 1417600 -235.20059 -235.20059 5.0078464 2.0821146 1.5609068 11.380518 -235.20059 0 1417700 -235.20073 -235.20073 -0.69821586 3.3108106 -3.9652442 -1.4402139 -235.20073 0 1417800 -235.20075 -235.20075 0.03788519 0.030646739 0.051321403 0.031687428 -235.20075 0 1417900 -235.20075 -235.20075 0.03208677 0.041848647 0.048835995 0.0055756661 -235.20075 0 1417988 -235.20075 -235.20075 0.0012790408 -0.0014178021 0.0030081433 0.0022467811 -235.20075 0 Loop time of 0.391588 on 1 procs for 451 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196609451 -235.200747466 -235.200747466 Force two-norm initial, final = 0.768613 8.88511e-06 Force max component initial, final = 0.667166 6.46212e-06 Final line search alpha, max atom move = 1 6.46212e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22658 | 0.22658 | 0.22658 | 0.0 | 57.86 Neigh | 0.0703 | 0.0703 | 0.0703 | 0.0 | 17.95 Comm | 0.0096531 | 0.0096531 | 0.0096531 | 0.0 | 2.47 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.016072 | 0.016072 | 0.016072 | 0.0 | 4.10 Other | | 0.06891 | | | 17.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417988 -235.1992 -235.1992 68.896555 56.646704 30.714923 119.32804 -235.1992 0 1418000 -235.19951 -235.19951 -5.5494755 -6.0062494 -4.9829151 -5.6592619 -235.19951 0 1418100 -235.19959 -235.19959 -0.20298139 -0.98963997 -2.4605866 2.8412824 -235.19959 0 1418200 -235.19959 -235.19959 0.2234745 0.10020292 0.032766663 0.53745391 -235.19959 0 1418300 -235.19959 -235.19959 0.0020420656 -0.011306241 -0.0385501 0.055982538 -235.19959 0 1418376 -235.19959 -235.19959 -2.3913661e-05 -1.7735208e-05 -4.5137565e-05 -8.868209e-06 -235.19959 0 Loop time of 0.309241 on 1 procs for 388 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199196011 -235.199590049 -235.199590049 Force two-norm initial, final = 0.293695 1.91536e-06 Force max component initial, final = 0.256242 6.93803e-07 Final line search alpha, max atom move = 0.5 3.46901e-07 Iterations, force evaluations = 388 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21691 | 0.21691 | 0.21691 | 0.0 | 70.14 Neigh | 0.035662 | 0.035662 | 0.035662 | 0.0 | 11.53 Comm | 0.006834 | 0.006834 | 0.006834 | 0.0 | 2.21 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.12 Other | | 0.0494 | | | 15.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 48 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 : 1418376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418376 -235.19889 -235.19889 34.998088 25.936308 18.803355 60.254601 -235.19889 0 1418400 -235.19896 -235.19896 5.1199865 2.2860515 10.400436 2.6734715 -235.19896 0 1418500 -235.19897 -235.19897 -0.2904877 -0.45686067 -0.33217359 -0.08242885 -235.19897 0 1418600 -235.19897 -235.19897 -0.0004299118 -0.0035299977 -0.0051923666 0.0074326289 -235.19897 0 1418700 -235.19897 -235.19897 -5.0032441e-05 -0.0023532561 -0.00089755922 0.003100718 -235.19897 0 1418800 -235.19897 -235.19897 -0.00013339077 -9.9432633e-05 -0.00011355153 -0.00018718815 -235.19897 0 1418900 -235.19897 -235.19897 1.8540858e-05 -7.0186428e-05 8.6368935e-05 3.9440068e-05 -235.19897 0 1419000 -235.19897 -235.19897 2.2944131e-05 -1.1413322e-05 5.4722789e-05 2.5522926e-05 -235.19897 0 1419050 -235.19897 -235.19897 -1.624283e-06 -7.1147369e-05 2.7192447e-05 3.9082073e-05 -235.19897 0 Loop time of 0.498287 on 1 procs for 674 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198885012 -235.198971236 -235.198971236 Force two-norm initial, final = 0.147568 2.20242e-07 Force max component initial, final = 0.129404 1.52809e-07 Final line search alpha, max atom move = 1 1.52809e-07 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39207 | 0.39207 | 0.39207 | 0.0 | 78.68 Neigh | 0.0185 | 0.0185 | 0.0185 | 0.0 | 3.71 Comm | 0.010536 | 0.010536 | 0.010536 | 0.0 | 2.11 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.13 Other | | 0.07642 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419050 -235.19871 -235.19871 13.436527 9.9971338 7.2841528 23.028293 -235.19871 0 1419100 -235.19873 -235.19873 1.9983988 1.9376862 3.524529 0.53298118 -235.19873 0 1419200 -235.19873 -235.19873 4.1200794e-05 -0.021895727 -0.02902059 0.05103992 -235.19873 0 1419300 -235.19873 -235.19873 -0.0019889548 -0.003972206 -0.00029716274 -0.0016974955 -235.19873 0 1419400 -235.19873 -235.19873 -0.00011352872 -7.3233067e-05 0.0015725339 -0.001839887 -235.19873 0 1419411 -235.19873 -235.19873 4.0270595e-07 3.3202022e-06 -1.3964693e-06 -7.1561509e-07 -235.19873 0 Loop time of 0.253861 on 1 procs for 361 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.198714883 -235.198727423 -235.198727423 Force two-norm initial, final = 0.0565277 3.25166e-07 Force max component initial, final = 0.0494588 7.31612e-08 Final line search alpha, max atom move = 0.5 3.65806e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19537 | 0.19537 | 0.19537 | 0.0 | 76.96 Neigh | 0.0047596 | 0.0047596 | 0.0047596 | 0.0 | 1.87 Comm | 0.021956 | 0.021956 | 0.021956 | 0.0 | 8.65 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.13 Other | | 0.03136 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8420 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8420 Ave neighs/atom = 72.5862 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 : 1419411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419411 -235.19888 -235.19888 -8.6280786 -6.4651021 -4.6819148 -14.737219 -235.19888 0 1419500 -235.19889 -235.19889 -0.012161545 -0.013729839 -0.0080512754 -0.014703521 -235.19889 0 1419600 -235.19889 -235.19889 -0.050837667 -0.052437976 -0.033195974 -0.066879051 -235.19889 0 1419700 -235.19889 -235.19889 -0.027831659 -0.011181083 -0.04022216 -0.032091735 -235.19889 0 1419800 -235.19889 -235.19889 0.0096428702 0.0061485268 0.014271759 0.0085083247 -235.19889 0 1419899 -235.19889 -235.19889 1.0117317e-06 1.7819334e-06 -1.275001e-06 2.5282628e-06 -235.19889 0 Loop time of 0.360915 on 1 procs for 488 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.198880321 -235.198885495 -235.198885495 Force two-norm initial, final = 0.0362416 4.70431e-08 Force max component initial, final = 0.0316524 1.24818e-08 Final line search alpha, max atom move = 0.5 6.2409e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2348 | 0.2348 | 0.2348 | 0.0 | 65.06 Neigh | 0.019993 | 0.019993 | 0.019993 | 0.0 | 5.54 Comm | 0.023269 | 0.023269 | 0.023269 | 0.0 | 6.45 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.12 Other | | 0.08234 | | | 22.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 14 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 : 1419899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419899 -235.19936 -235.19936 -29.769461 -22.413247 -15.941696 -50.95344 -235.19936 0 1419900 -235.19937 -235.19937 -3.8783027 2.7603753 8.375151 -22.770435 -235.19937 0 1420000 -235.19942 -235.19942 0.12843121 -0.2763321 0.013016728 0.64860901 -235.19942 0 1420100 -235.19942 -235.19942 -0.14106096 -0.1463368 -0.11328763 -0.16355844 -235.19942 0 1420200 -235.19942 -235.19942 -0.040091348 -0.018541812 -0.095868168 -0.0058640637 -235.19942 0 1420300 -235.19942 -235.19942 0.00094682008 -0.00022483469 0.00044048028 0.0026248146 -235.19942 0 1420400 -235.19942 -235.19942 0.00046129814 0.00047537887 0.00040791402 0.00050060152 -235.19942 0 1420500 -235.19942 -235.19942 1.4982364e-06 1.1385171e-07 8.2135837e-07 3.5594991e-06 -235.19942 0 1420517 -235.19942 -235.19942 -6.6780101e-06 -1.1592544e-05 -4.0019267e-06 -4.4395598e-06 -235.19942 0 Loop time of 0.457514 on 1 procs for 618 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199362143 -235.199424663 -235.199424663 Force two-norm initial, final = 0.125182 2.80417e-08 Force max component initial, final = 0.109435 2.48963e-08 Final line search alpha, max atom move = 1 2.48963e-08 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34975 | 0.34975 | 0.34975 | 0.0 | 76.45 Neigh | 0.027834 | 0.027834 | 0.027834 | 0.0 | 6.08 Comm | 0.0096753 | 0.0096753 | 0.0096753 | 0.0 | 2.11 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.12 Other | | 0.06959 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420517 -235.20014 -235.20014 -49.510891 -38.16309 -25.243982 -85.125601 -235.20014 0 1420600 -235.20033 -235.20033 1.4404555 1.8431116 1.3098794 1.1683755 -235.20033 0 1420700 -235.20033 -235.20033 0.01206892 0.0050178051 -0.00041099937 0.031599954 -235.20033 0 1420800 -235.20033 -235.20033 0.025674798 0.033958722 0.015363011 0.027702662 -235.20033 0 1420900 -235.20033 -235.20033 0.00022410538 -0.00033514012 0.0023647023 -0.0013572461 -235.20033 0 1420943 -235.20033 -235.20033 0.0001912432 0.0029519301 -0.0011559579 -0.0012222426 -235.20033 0 Loop time of 0.325859 on 1 procs for 426 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200140352 -235.200330214 -235.200330214 Force two-norm initial, final = 0.208908 8.0088e-06 Force max component initial, final = 0.18282 6.33904e-06 Final line search alpha, max atom move = 1 6.33904e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25615 | 0.25615 | 0.25615 | 0.0 | 78.61 Neigh | 0.016812 | 0.016812 | 0.016812 | 0.0 | 5.16 Comm | 0.0073712 | 0.0073712 | 0.0073712 | 0.0 | 2.26 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.11 Other | | 0.04509 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420943 -235.20451 -235.20451 -132.3994 -125.59144 -43.543926 -228.06283 -235.20451 0 1421000 -235.2067 -235.2067 -11.060452 -9.836431 -9.8830724 -13.461852 -235.2067 0 1421100 -235.2068 -235.2068 -3.9750836 -9.2329065 -8.7642008 6.0718565 -235.2068 0 1421200 -235.20687 -235.20687 4.6072812 6.5153354 6.3218675 0.98464083 -235.20687 0 1421300 -235.20702 -235.20702 -13.077784 -12.353617 -12.328175 -14.551561 -235.20702 0 1421400 -235.20714 -235.20714 -0.28184543 -0.3540426 -0.4767022 -0.014791489 -235.20714 0 1421500 -235.20715 -235.20715 0.25362315 0.17106477 0.33921343 0.25059123 -235.20715 0 1421600 -235.20715 -235.20715 0.36241187 0.21052356 0.47516377 0.40154829 -235.20715 0 1421700 -235.20715 -235.20715 0.0007709197 4.414324e-05 0.0022819799 -1.3364088e-05 -235.20715 0 1421800 -235.20715 -235.20715 0.00078029163 0.0011284186 0.00089618476 0.00031627152 -235.20715 0 1421900 -235.20715 -235.20715 1.6838775e-05 0.00011404885 -2.7341113e-05 -3.6191413e-05 -235.20715 0 1422000 -235.20715 -235.20715 -4.0088561e-06 -4.0176871e-06 -4.0292143e-06 -3.979667e-06 -235.20715 0 1422006 -235.20715 -235.20715 6.9779378e-09 -1.0029214e-08 4.2892442e-08 -1.1929414e-08 -235.20715 0 Loop time of 1.0631 on 1 procs for 1063 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.204510322 -235.207149608 -235.207149608 Force two-norm initial, final = 0.572905 3.71511e-09 Force max component initial, final = 0.489758 1.17739e-09 Final line search alpha, max atom move = 0.5 5.88697e-10 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53301 | 0.53301 | 0.53301 | 0.0 | 50.14 Neigh | 0.27221 | 0.27221 | 0.27221 | 0.0 | 25.60 Comm | 0.11854 | 0.11854 | 0.11854 | 0.0 | 11.15 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.08 Other | | 0.1383 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 693 Dangerous builds = 614 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422006 -235.22613 -235.22613 -170.31215 -143.23699 -64.75022 -302.94924 -235.22613 0 1422100 -235.23006 -235.23006 0.062121665 -0.37993608 -0.33172714 0.89802821 -235.23006 0 1422200 -235.2301 -235.2301 -0.29601195 -0.31273648 -0.33611089 -0.23918848 -235.2301 0 1422300 -235.2301 -235.2301 -0.053710323 -0.10657875 -0.19127893 0.13672671 -235.2301 0 1422400 -235.23011 -235.23011 -0.0028596972 -0.0012147529 -0.0011441873 -0.0062201514 -235.23011 0 1422500 -235.23011 -235.23011 0.0057094991 0.0017451676 0.00075386672 0.014629463 -235.23011 0 1422600 -235.23011 -235.23011 0.010211324 0.0078015255 0.033229168 -0.010396722 -235.23011 0 1422700 -235.23011 -235.23011 0.0027120303 0.0064035662 0.0041919295 -0.0024594049 -235.23011 0 1422800 -235.23011 -235.23011 2.3050489e-05 4.9179048e-05 0.00020305828 -0.00018308586 -235.23011 0 1422878 -235.23011 -235.23011 2.7853739e-06 2.0989499e-06 -2.2358924e-06 8.4930641e-06 -235.23011 0 Loop time of 0.625275 on 1 procs for 872 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.226133631 -235.230105211 -235.230105211 Force two-norm initial, final = 0.7412 2.38883e-08 Force max component initial, final = 0.650358 1.82347e-08 Final line search alpha, max atom move = 1 1.82347e-08 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47885 | 0.47885 | 0.47885 | 0.0 | 76.58 Neigh | 0.032425 | 0.032425 | 0.032425 | 0.0 | 5.19 Comm | 0.019499 | 0.019499 | 0.019499 | 0.0 | 3.12 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.12 Other | | 0.09362 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 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 : 1422878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422878 -235.25893 -235.25893 -130.90047 -80.921361 -68.721925 -243.05813 -235.25893 0 1422900 -235.2604 -235.2604 -19.103297 -24.784847 -24.440679 -8.0843646 -235.2604 0 1423000 -235.2607 -235.2607 -0.38899254 -1.6309023 -0.60302936 1.066954 -235.2607 0 1423100 -235.26073 -235.26073 -0.39390851 -0.51332202 0.20706769 -0.87547119 -235.26073 0 1423200 -235.26073 -235.26073 -0.061158344 -0.0041098084 -0.054488848 -0.12487638 -235.26073 0 1423300 -235.26073 -235.26073 -0.011780299 -0.04867978 -0.019961177 0.033300061 -235.26073 0 1423318 -235.26073 -235.26073 0.0090283376 0.0093152858 0.0088094483 0.0089602786 -235.26073 0 Loop time of 0.42064 on 1 procs for 440 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.258932755 -235.26072872 -235.26072872 Force two-norm initial, final = 0.574728 3.41118e-05 Force max component initial, final = 0.52158 1.99813e-05 Final line search alpha, max atom move = 1 1.99813e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29865 | 0.29865 | 0.29865 | 0.0 | 71.00 Neigh | 0.074465 | 0.074465 | 0.074465 | 0.0 | 17.70 Comm | 0.0099871 | 0.0099871 | 0.0099871 | 0.0 | 2.37 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.10 Other | | 0.03702 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 156 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423318 -235.28769 -235.28769 -110.13066 -59.582142 -76.804184 -194.00566 -235.28769 0 1423400 -235.28855 -235.28855 3.0567253 3.8813484 2.355897 2.9329305 -235.28855 0 1423500 -235.28858 -235.28858 0.60671811 0.95745437 0.53005492 0.33264504 -235.28858 0 1423600 -235.28858 -235.28858 -0.33198914 -0.28210592 -0.2928202 -0.4210413 -235.28858 0 1423700 -235.28858 -235.28858 -0.19138198 -0.18277887 -0.18649032 -0.20487674 -235.28858 0 1423800 -235.28858 -235.28858 0.00024148155 -0.00070757602 -0.070984315 0.072416336 -235.28858 0 1423900 -235.28858 -235.28858 0.00018820159 -0.0010934834 -0.00113813 0.0027962182 -235.28858 0 1424000 -235.28858 -235.28858 -0.00050305117 -0.00054141042 -0.00016309279 -0.00080465031 -235.28858 0 1424025 -235.28858 -235.28858 -9.9755252e-06 -1.0824114e-05 -9.3505434e-06 -9.7519179e-06 -235.28858 0 Loop time of 0.548374 on 1 procs for 707 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.287688678 -235.288580428 -235.288580428 Force two-norm initial, final = 0.468458 1.81882e-07 Force max component initial, final = 0.416205 4.71127e-08 Final line search alpha, max atom move = 0.5 2.35563e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37583 | 0.37583 | 0.37583 | 0.0 | 68.53 Neigh | 0.03634 | 0.03634 | 0.03634 | 0.0 | 6.63 Comm | 0.012382 | 0.012382 | 0.012382 | 0.0 | 2.26 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.13 Other | | 0.123 | | | 22.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424025 -235.30773 -235.30773 -114.7597 -75.676954 -85.667841 -182.93432 -235.30773 0 1424100 -235.30842 -235.30842 -6.1714547 0.29336245 -9.5246933 -9.2830332 -235.30842 0 1424200 -235.30846 -235.30846 0.086401734 -0.062209615 0.10052054 0.22089428 -235.30846 0 1424300 -235.30846 -235.30846 0.099383603 0.076349102 0.13008962 0.091712089 -235.30846 0 1424400 -235.30846 -235.30846 0.0014456839 0.001861168 -0.0067558965 0.0092317802 -235.30846 0 1424500 -235.30846 -235.30846 0.020287292 0.02027497 0.022541472 0.018045432 -235.30846 0 1424600 -235.30846 -235.30846 -0.0035323848 -0.0047364219 -0.0038867863 -0.0019739462 -235.30846 0 1424613 -235.30846 -235.30846 0.0040970322 0.0032691933 0.0054724527 0.0035494506 -235.30846 0 Loop time of 0.457092 on 1 procs for 588 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307732175 -235.308457173 -235.308457173 Force two-norm initial, final = 0.464531 1.62446e-05 Force max component initial, final = 0.392369 1.17364e-05 Final line search alpha, max atom move = 1 1.17364e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2895 | 0.2895 | 0.2895 | 0.0 | 63.34 Neigh | 0.041859 | 0.041859 | 0.041859 | 0.0 | 9.16 Comm | 0.010624 | 0.010624 | 0.010624 | 0.0 | 2.32 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.012727 | 0.012727 | 0.012727 | 0.0 | 2.78 Other | | 0.1023 | | | 22.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 111 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 : 1424613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424613 -235.31939 -235.31939 -124.93176 -98.376247 -84.75247 -191.66655 -235.31939 0 1424700 -235.32027 -235.32027 -6.1066666 -8.2261919 1.3202564 -11.414064 -235.32027 0 1424800 -235.32032 -235.32032 0.59591552 1.1335373 0.34640581 0.30780344 -235.32032 0 1424900 -235.32033 -235.32033 -0.19014014 0.14719784 0.10422016 -0.82183842 -235.32033 0 1425000 -235.32033 -235.32033 0.0085445313 -0.15196716 0.050871875 0.12672888 -235.32033 0 1425100 -235.32033 -235.32033 0.0020906123 -0.022612716 0.027127252 0.001757301 -235.32033 0 1425200 -235.32033 -235.32033 4.0652039e-07 -4.8082428e-05 6.16031e-05 -1.230111e-05 -235.32033 0 1425300 -235.32033 -235.32033 -4.3012515e-08 -4.0083442e-07 -1.4971295e-06 1.7689264e-06 -235.32033 0 1425379 -235.32033 -235.32033 -6.1598986e-08 -6.8353396e-08 -6.3568777e-08 -5.2874785e-08 -235.32033 0 Loop time of 0.564428 on 1 procs for 766 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.319387178 -235.32032582 -235.32032582 Force two-norm initial, final = 0.498293 2.30393e-10 Force max component initial, final = 0.411003 1.46516e-10 Final line search alpha, max atom move = 1 1.46516e-10 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43782 | 0.43782 | 0.43782 | 0.0 | 77.57 Neigh | 0.058109 | 0.058109 | 0.058109 | 0.0 | 10.30 Comm | 0.013693 | 0.013693 | 0.013693 | 0.0 | 2.43 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.12 Other | | 0.054 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 152 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 : 1425379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425379 -235.32587 -235.32587 -130.7781 -109.99892 -75.285037 -207.05034 -235.32587 0 1425400 -235.32687 -235.32687 -10.161798 -13.587396 -15.055007 -1.84299 -235.32687 0 1425500 -235.32745 -235.32745 -7.7168673 -2.8895092 -0.83286634 -19.428226 -235.32745 0 1425600 -235.32746 -235.32746 -0.11047757 -0.065317806 -0.14478263 -0.12133227 -235.32746 0 1425700 -235.32746 -235.32746 0.28895832 0.13649352 0.34295707 0.38742436 -235.32746 0 1425800 -235.32746 -235.32746 0.048921992 -0.042694087 0.095324531 0.094135531 -235.32746 0 1425900 -235.32746 -235.32746 0.13855032 0.16018249 0.099558385 0.15591007 -235.32746 0 1426000 -235.32746 -235.32746 -0.0030961982 0.029002119 -0.01935883 -0.018931884 -235.32746 0 1426100 -235.32746 -235.32746 0.010018463 0.0091407362 0.0095128772 0.011401775 -235.32746 0 1426200 -235.32746 -235.32746 -2.6406415e-05 -3.4341237e-05 -1.6686016e-05 -2.819199e-05 -235.32746 0 1426279 -235.32746 -235.32746 -2.819603e-05 -2.4854837e-05 -1.6603665e-05 -4.3129588e-05 -235.32746 0 Loop time of 0.389984 on 1 procs for 900 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 = -235.325873077 -235.327458657 -235.327458657 Force two-norm initial, final = 0.53039 1.16162e-07 Force max component initial, final = 0.443865 9.24695e-08 Final line search alpha, max atom move = 1 9.24695e-08 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27812 | 0.27812 | 0.27812 | 0.0 | 71.32 Neigh | 0.043248 | 0.043248 | 0.043248 | 0.0 | 11.09 Comm | 0.017471 | 0.017471 | 0.017471 | 0.0 | 4.48 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.05 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.22 Other | | 0.05009 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 197 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426279 -235.33137 -235.33137 -117.68954 -95.671744 -59.810719 -197.58615 -235.33137 0 1426300 -235.33168 -235.33168 -28.965489 -34.302651 -35.72435 -16.869465 -235.33168 0 1426400 -235.33224 -235.33224 -7.7375479 -0.67956893 1.4159361 -23.949011 -235.33224 0 1426500 -235.33253 -235.33253 13.129694 8.9775057 7.3315988 23.079977 -235.33253 0 1426600 -235.33269 -235.33269 -11.098036 -13.670765 -14.587003 -5.0363409 -235.33269 0 1426700 -235.33314 -235.33314 0.3784165 5.4200551 7.8302225 -12.115028 -235.33314 0 1426800 -235.33319 -235.33319 0.46152702 1.4610228 -0.90447359 0.82803187 -235.33319 0 1426900 -235.3332 -235.3332 0.021332894 0.011901052 -0.0026921463 0.054789777 -235.3332 0 1427000 -235.3332 -235.3332 -0.00085249435 -0.0035480708 0.004734738 -0.0037441503 -235.3332 0 1427100 -235.3332 -235.3332 0.0010866574 0.00022370436 0.00129935 0.0017369177 -235.3332 0 1427200 -235.3332 -235.3332 5.361061e-05 9.8776336e-05 -7.5806216e-07 6.2813556e-05 -235.3332 0 1427300 -235.3332 -235.3332 -5.1953909e-08 -3.0818092e-06 1.7015557e-06 1.2243918e-06 -235.3332 0 1427306 -235.3332 -235.3332 -6.1744088e-06 -6.6798182e-06 -7.1175658e-06 -4.7258425e-06 -235.3332 0 Loop time of 1.11325 on 1 procs for 1027 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.331373172 -235.33319997 -235.33319997 Force two-norm initial, final = 0.490504 2.32447e-08 Force max component initial, final = 0.423421 1.52469e-08 Final line search alpha, max atom move = 1 1.52469e-08 Iterations, force evaluations = 1027 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57256 | 0.57256 | 0.57256 | 0.0 | 51.43 Neigh | 0.35165 | 0.35165 | 0.35165 | 0.0 | 31.59 Comm | 0.074399 | 0.074399 | 0.074399 | 0.0 | 6.68 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.09 Other | | 0.1134 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 729 Dangerous builds = 641 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427306 -235.33474 -235.33474 -51.767458 -42.997473 -28.28763 -84.01727 -235.33474 0 1427400 -235.33491 -235.33491 -2.9486029 -4.1232847 -4.3149353 -0.40758885 -235.33491 0 1427500 -235.33492 -235.33492 0.0095797426 -0.0055660935 -0.0082670977 0.042572419 -235.33492 0 1427600 -235.33492 -235.33492 0.0028945073 0.027189474 -0.02123938 0.0027334279 -235.33492 0 1427700 -235.33492 -235.33492 0.010802802 0.015172041 0.0083418845 0.0088944804 -235.33492 0 1427800 -235.33492 -235.33492 -3.9242503e-05 -4.1509389e-05 0.00016518055 -0.00024139868 -235.33492 0 1427878 -235.33492 -235.33492 -0.00023323915 -0.00027142271 -0.00018602003 -0.00024227472 -235.33492 0 Loop time of 0.490835 on 1 procs for 572 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334744601 -235.33491581 -235.33491581 Force two-norm initial, final = 0.21161 8.84128e-07 Force max component initial, final = 0.179977 5.81342e-07 Final line search alpha, max atom move = 1 5.81342e-07 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30053 | 0.30053 | 0.30053 | 0.0 | 61.23 Neigh | 0.061805 | 0.061805 | 0.061805 | 0.0 | 12.59 Comm | 0.034785 | 0.034785 | 0.034785 | 0.0 | 7.09 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.11 Other | | 0.09307 | | | 18.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427878 -235.33196 -235.33196 43.963169 30.015157 33.238309 68.636041 -235.33196 0 1427900 -235.3322 -235.3322 2.4929012 4.7220434 2.2227342 0.53392589 -235.3322 0 1428000 -235.33225 -235.33225 -0.26258829 -2.1636243 1.5743308 -0.19847139 -235.33225 0 1428100 -235.33225 -235.33225 0.10304032 -0.089193331 0.098687328 0.29962697 -235.33225 0 1428200 -235.33225 -235.33225 -0.0085565223 -0.0025651792 -0.027786732 0.0046823439 -235.33225 0 1428300 -235.33225 -235.33225 0.00070374114 -0.0016220776 0.0059683181 -0.0022350171 -235.33225 0 1428310 -235.33225 -235.33225 0.0016269448 0.00075961493 0.0033810142 0.00074020533 -235.33225 0 Loop time of 0.239702 on 1 procs for 432 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.331961947 -235.332250042 -235.332250042 Force two-norm initial, final = 0.17742 7.71755e-06 Force max component initial, final = 0.147009 7.24206e-06 Final line search alpha, max atom move = 1 7.24206e-06 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18852 | 0.18852 | 0.18852 | 0.0 | 78.65 Neigh | 0.022906 | 0.022906 | 0.022906 | 0.0 | 9.56 Comm | 0.0072479 | 0.0072479 | 0.0072479 | 0.0 | 3.02 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.15 Other | | 0.02056 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 76 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428310 -235.32528 -235.32528 102.28425 73.637226 55.61037 177.60516 -235.32528 0 1428400 -235.3265 -235.3265 3.2012494 3.3106372 3.1802296 3.1128814 -235.3265 0 1428500 -235.32653 -235.32653 -2.2735449 -2.4150745 -2.3391597 -2.0664003 -235.32653 0 1428600 -235.32654 -235.32654 -0.00043675229 -0.0018020485 -0.015537512 0.016029303 -235.32654 0 1428700 -235.32654 -235.32654 0.014710248 0.0124992 0.017901852 0.01372969 -235.32654 0 1428800 -235.32654 -235.32654 0.0031267886 0.0015180477 0.0097577071 -0.001895389 -235.32654 0 1428900 -235.32654 -235.32654 0.00011385631 0.00037316547 0.00010092336 -0.0001325199 -235.32654 0 1428967 -235.32654 -235.32654 -3.8844144e-05 3.0893057e-05 -0.00013216275 -1.5262739e-05 -235.32654 0 Loop time of 0.25274 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.325282228 -235.326541895 -235.326541895 Force two-norm initial, final = 0.431652 9.73063e-07 Force max component initial, final = 0.380464 2.83204e-07 Final line search alpha, max atom move = 1 2.83204e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17377 | 0.17377 | 0.17377 | 0.0 | 68.75 Neigh | 0.034123 | 0.034123 | 0.034123 | 0.0 | 13.50 Comm | 0.011877 | 0.011877 | 0.011877 | 0.0 | 4.70 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.04 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.22 Other | | 0.0323 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 143 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 : 1428967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428967 -235.31716 -235.31716 143.65836 110.98922 73.348026 246.63783 -235.31716 0 1429000 -235.31891 -235.31891 14.135862 11.276329 10.180951 20.950306 -235.31891 0 1429100 -235.31909 -235.31909 -2.5461402 -6.3821968 -7.5788093 6.3225854 -235.31909 0 1429200 -235.31914 -235.31914 4.2166987 5.5900633 5.9919553 1.0680775 -235.31914 0 1429300 -235.31918 -235.31918 -5.5352737 -4.8994193 -4.6340037 -7.0723981 -235.31918 0 1429400 -235.31942 -235.31942 -6.693365 -7.2938297 -7.403722 -5.3825433 -235.31942 0 1429500 -235.31943 -235.31943 -0.11591221 -0.0555517 -0.37516054 0.082975604 -235.31943 0 1429600 -235.31943 -235.31943 -0.0604233 -0.21230492 0.080285877 -0.04925086 -235.31943 0 1429700 -235.31943 -235.31943 -0.01930687 0.10841018 -0.055897788 -0.11043301 -235.31943 0 1429800 -235.31943 -235.31943 0.0010244395 -0.00070578171 0.00022456839 0.0035545318 -235.31943 0 1429900 -235.31943 -235.31943 -0.00048229853 -0.00053428973 -0.00045332973 -0.00045927613 -235.31943 0 1430000 -235.31943 -235.31943 3.2688177e-06 5.1984163e-06 2.4062702e-05 -1.9454666e-05 -235.31943 0 1430003 -235.31943 -235.31943 -5.3217107e-07 2.1755157e-06 -1.6660691e-07 -3.605422e-06 -235.31943 0 Loop time of 0.79978 on 1 procs for 1036 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.317157656 -235.319433687 -235.319433687 Force two-norm initial, final = 0.605078 1.78644e-08 Force max component initial, final = 0.528505 7.72455e-09 Final line search alpha, max atom move = 1 7.72455e-09 Iterations, force evaluations = 1036 2071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53259 | 0.53259 | 0.53259 | 0.0 | 66.59 Neigh | 0.18433 | 0.18433 | 0.18433 | 0.0 | 23.05 Comm | 0.028272 | 0.028272 | 0.028272 | 0.0 | 3.54 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.11 Other | | 0.05351 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 740 Dangerous builds = 684 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430003 -235.30807 -235.30807 139.90999 108.3614 84.593449 226.77511 -235.30807 0 1430100 -235.30932 -235.30932 -3.3258894 -3.8833329 -3.9919014 -2.1024338 -235.30932 0 1430200 -235.30943 -235.30943 2.4057966 1.9386246 3.4244032 1.8543619 -235.30943 0 1430300 -235.30943 -235.30943 -0.13152636 -0.2099264 -0.067944587 -0.11670811 -235.30943 0 1430400 -235.30943 -235.30943 -0.34386649 -0.078014757 -0.31335309 -0.64023163 -235.30943 0 1430500 -235.30943 -235.30943 -0.015800971 -0.0056413161 -0.0040914859 -0.037670112 -235.30943 0 1430600 -235.30943 -235.30943 0.0017973353 -0.0065249006 -0.0064638534 0.01838076 -235.30943 0 1430697 -235.30943 -235.30943 -0.0049987541 -0.0027233467 -0.0025661928 -0.0097067229 -235.30943 0 Loop time of 0.570168 on 1 procs for 694 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.308073164 -235.30943118 -235.30943118 Force two-norm initial, final = 0.571628 2.30077e-05 Force max component initial, final = 0.486127 2.08063e-05 Final line search alpha, max atom move = 1 2.08063e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30212 | 0.30212 | 0.30212 | 0.0 | 52.99 Neigh | 0.11496 | 0.11496 | 0.11496 | 0.0 | 20.16 Comm | 0.013746 | 0.013746 | 0.013746 | 0.0 | 2.41 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.10 Other | | 0.1386 | | | 24.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 204 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 : 1430697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430697 -235.29189 -235.29189 124.54293 87.90941 86.247097 199.47229 -235.29189 0 1430700 -235.292 -235.292 -6.6811043 -6.7252338 -5.3071647 -8.0109145 -235.292 0 1430800 -235.29255 -235.29255 7.9954228 9.9092253 10.163658 3.9133845 -235.29255 0 1430900 -235.29259 -235.29259 -3.8707766 -3.191323 -2.9975592 -5.4234477 -235.29259 0 1431000 -235.29272 -235.29272 -11.376995 -8.4349138 -11.558436 -14.137636 -235.29272 0 1431100 -235.29273 -235.29273 0.15618511 0.16303897 0.026600695 0.27891567 -235.29273 0 1431200 -235.29273 -235.29273 -0.040014858 0.14626873 -0.23638532 -0.029927987 -235.29273 0 1431300 -235.29273 -235.29273 -0.033121101 -0.11999553 0.086996345 -0.066364118 -235.29273 0 1431400 -235.29273 -235.29273 -0.0008393478 0.0043772307 -0.012395885 0.0055006107 -235.29273 0 1431500 -235.29273 -235.29273 -1.6525544e-05 -0.00028888773 6.882523e-05 0.00017048587 -235.29273 0 1431600 -235.29273 -235.29273 -1.2870805e-05 -2.023089e-06 -2.1864638e-05 -1.4724688e-05 -235.29273 0 1431700 -235.29273 -235.29273 -3.4907195e-07 -4.0618743e-07 -2.1193876e-07 -4.2908964e-07 -235.29273 0 1431724 -235.29273 -235.29273 -6.4832834e-08 -4.2904971e-08 -6.0713918e-08 -9.0879613e-08 -235.29273 0 Loop time of 0.908823 on 1 procs for 1027 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.291892165 -235.292729902 -235.292729902 Force two-norm initial, final = 0.504891 2.61795e-10 Force max component initial, final = 0.42773 1.94865e-10 Final line search alpha, max atom move = 1 1.94865e-10 Iterations, force evaluations = 1027 2053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57304 | 0.57304 | 0.57304 | 0.0 | 63.05 Neigh | 0.21758 | 0.21758 | 0.21758 | 0.0 | 23.94 Comm | 0.038477 | 0.038477 | 0.038477 | 0.0 | 4.23 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.09 Other | | 0.0787 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 500 Dangerous builds = 464 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431724 -235.267 -235.267 114.9699 67.126805 82.08382 195.69909 -235.267 0 1431800 -235.26769 -235.26769 -1.8316748 0.31482183 0.50616714 -6.3160134 -235.26769 0 1431900 -235.26779 -235.26779 -9.2774378 -6.8471028 -6.8983768 -14.086834 -235.26779 0 1432000 -235.26781 -235.26781 -0.079660091 -0.1051152 -0.29181986 0.15795479 -235.26781 0 1432100 -235.26781 -235.26781 -0.2131109 -0.21022208 -0.29137963 -0.13773099 -235.26781 0 1432200 -235.26781 -235.26781 0.0057199121 0.012789373 -0.0040841519 0.0084545155 -235.26781 0 1432217 -235.26781 -235.26781 0.007032915 -0.010038535 0.027775566 0.0033617139 -235.26781 0 Loop time of 0.361784 on 1 procs for 493 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.266996899 -235.267809175 -235.267809175 Force two-norm initial, final = 0.479922 6.52473e-05 Force max component initial, final = 0.419743 5.95804e-05 Final line search alpha, max atom move = 1 5.95804e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21209 | 0.21209 | 0.21209 | 0.0 | 58.62 Neigh | 0.097834 | 0.097834 | 0.097834 | 0.0 | 27.04 Comm | 0.011942 | 0.011942 | 0.011942 | 0.0 | 3.30 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.11 Other | | 0.03944 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 282 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432217 -235.23611 -235.23611 121.33113 62.383047 76.522338 225.08801 -235.23611 0 1432300 -235.23739 -235.23739 -24.063238 -17.449049 -25.601696 -29.13897 -235.23739 0 1432400 -235.23742 -235.23742 -0.66741729 -0.60491984 -2.2575337 0.86020164 -235.23742 0 1432500 -235.23742 -235.23742 0.2310732 0.28173668 0.022341526 0.38914139 -235.23742 0 1432600 -235.23742 -235.23742 0.054002047 0.053801825 0.080823579 0.027380737 -235.23742 0 1432700 -235.23742 -235.23742 -0.00024586613 -0.0068509289 0.0056212329 0.00049209767 -235.23742 0 1432725 -235.23742 -235.23742 8.9168472e-05 0.00033509911 -0.0024663139 0.0023987202 -235.23742 0 Loop time of 0.189564 on 1 procs for 508 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.236113512 -235.23742223 -235.23742223 Force two-norm initial, final = 0.531551 7.69713e-06 Force max component initial, final = 0.482888 5.29194e-06 Final line search alpha, max atom move = 1 5.29194e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12601 | 0.12601 | 0.12601 | 0.0 | 66.47 Neigh | 0.030258 | 0.030258 | 0.030258 | 0.0 | 15.96 Comm | 0.0090044 | 0.0090044 | 0.0090044 | 0.0 | 4.75 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.20 Other | | 0.02384 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 142 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 : 1432725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432725 -235.20688 -235.20688 161.73009 109.24234 81.720726 294.22721 -235.20688 0 1432800 -235.20945 -235.20945 -12.426268 -11.366434 -11.398838 -14.513531 -235.20945 0 1432900 -235.20956 -235.20956 -4.1520719 -10.560309 -9.7146469 7.8187402 -235.20956 0 1433000 -235.20962 -235.20962 7.0141041 9.0916687 8.7659596 3.1846841 -235.20962 0 1433100 -235.20982 -235.20982 -1.8702505 -1.657448 -1.6591331 -2.2941702 -235.20982 0 1433200 -235.20992 -235.20992 0.7790536 0.57071761 0.89243722 0.87400596 -235.20992 0 1433300 -235.20992 -235.20992 -0.86009897 -0.6689787 -1.2264682 -0.68485 -235.20992 0 1433400 -235.20992 -235.20992 -0.018079541 -0.021029146 -0.014739085 -0.018470393 -235.20992 0 1433500 -235.20992 -235.20992 -0.00080279307 -0.002427649 0.00062607057 -0.00060680072 -235.20992 0 1433600 -235.20992 -235.20992 -1.3527735e-05 -7.5996533e-06 -8.6839894e-06 -2.4299562e-05 -235.20992 0 1433700 -235.20992 -235.20992 -1.9117071e-06 -5.8184004e-07 -2.9597229e-06 -2.1935584e-06 -235.20992 0 1433800 -235.20992 -235.20992 -1.1718862e-08 4.932963e-08 2.0889996e-08 -1.0537621e-07 -235.20992 0 1433881 -235.20992 -235.20992 8.4651652e-08 1.1027956e-07 8.0478842e-08 6.3196555e-08 -235.20992 0 Loop time of 0.553942 on 1 procs for 1156 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206878628 -235.209924397 -235.209924397 Force two-norm initial, final = 0.703504 3.23261e-10 Force max component initial, final = 0.631371 2.36736e-10 Final line search alpha, max atom move = 1 2.36736e-10 Iterations, force evaluations = 1156 2311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30282 | 0.30282 | 0.30282 | 0.0 | 54.67 Neigh | 0.1628 | 0.1628 | 0.1628 | 0.0 | 29.39 Comm | 0.029868 | 0.029868 | 0.029868 | 0.0 | 5.39 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.17 Other | | 0.05732 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 755 Dangerous builds = 708 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433881 -235.19203 -235.19203 191.70283 164.42668 77.02354 333.65828 -235.19203 0 1433900 -235.19632 -235.19632 -23.941275 -28.749703 -30.606201 -12.467921 -235.19632 0 1434000 -235.19642 -235.19642 -3.8426226 0.08021986 0.099349959 -11.707438 -235.19642 0 1434100 -235.19649 -235.19649 7.7929838 4.734856 4.694828 13.949267 -235.19649 0 1434200 -235.19654 -235.19654 -6.438987 -8.4529662 -8.4009414 -2.4630535 -235.19654 0 1434300 -235.19678 -235.19678 18.461402 29.348838 29.175588 -3.1402211 -235.19678 0 1434400 -235.19686 -235.19686 -4.5644289 -7.9123608 -1.579337 -4.201589 -235.19686 0 1434500 -235.19687 -235.19687 0.096198318 0.19445888 -0.060978409 0.15511449 -235.19687 0 1434600 -235.19687 -235.19687 0.031048971 0.05086927 -0.045011275 0.087288917 -235.19687 0 1434700 -235.19687 -235.19687 0.0023784154 0.0016573699 -0.0039129043 0.0093907805 -235.19687 0 1434755 -235.19687 -235.19687 0.0086464368 0.0076160544 0.010906044 0.0074172116 -235.19687 0 Loop time of 0.575339 on 1 procs for 874 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192031024 -235.196867044 -235.196867044 Force two-norm initial, final = 0.825069 3.29384e-05 Force max component initial, final = 0.71625 2.34303e-05 Final line search alpha, max atom move = 1 2.34303e-05 Iterations, force evaluations = 874 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29753 | 0.29753 | 0.29753 | 0.0 | 51.71 Neigh | 0.18869 | 0.18869 | 0.18869 | 0.0 | 32.80 Comm | 0.028853 | 0.028853 | 0.028853 | 0.0 | 5.02 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.13 Other | | 0.05939 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 876 Dangerous builds = 831 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434755 -235.19457 -235.19457 103.70911 91.318106 47.800134 172.00909 -235.19457 0 1434800 -235.19527 -235.19527 -5.5462014 -4.8536361 -4.6804628 -7.1045053 -235.19527 0 1434900 -235.19531 -235.19531 -1.4335995 -3.3730185 -3.6511444 2.7233643 -235.19531 0 1435000 -235.1954 -235.1954 -0.0043030325 0.068427454 0.12094861 -0.20228517 -235.1954 0 1435100 -235.1954 -235.1954 0.031763001 -0.014700872 0.052588028 0.057401847 -235.1954 0 1435200 -235.1954 -235.1954 0.033083091 0.016561159 0.02157748 0.061110632 -235.1954 0 1435238 -235.1954 -235.1954 0.00033042888 0.00057088074 -0.0010430654 0.0014634713 -235.1954 0 Loop time of 0.28266 on 1 procs for 483 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194573292 -235.195402478 -235.195402478 Force two-norm initial, final = 0.434182 5.27482e-06 Force max component initial, final = 0.369407 3.14266e-06 Final line search alpha, max atom move = 1 3.14266e-06 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14335 | 0.14335 | 0.14335 | 0.0 | 50.72 Neigh | 0.08625 | 0.08625 | 0.08625 | 0.0 | 30.51 Comm | 0.027451 | 0.027451 | 0.027451 | 0.0 | 9.71 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.15 Other | | 0.02511 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 299 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435238 -235.19457 -235.19457 49.062762 38.3343 28.363774 80.490212 -235.19457 0 1435300 -235.19471 -235.19471 -0.058129637 0.07240619 -0.021286 -0.2255091 -235.19471 0 1435400 -235.19471 -235.19471 -0.10191319 -0.13778947 -0.11657776 -0.051372328 -235.19471 0 1435500 -235.19471 -235.19471 0.1348932 0.16540128 0.080509532 0.1587688 -235.19471 0 1435600 -235.19471 -235.19471 -0.018893301 -0.0099052774 -0.0053693626 -0.041405262 -235.19471 0 1435700 -235.19471 -235.19471 3.4924273e-05 0.00050187347 -0.00071656023 0.00031945957 -235.19471 0 1435800 -235.19471 -235.19471 0.00053971243 0.00054517838 0.0004904049 0.00058355401 -235.19471 0 1435885 -235.19471 -235.19471 -1.4077207e-05 -1.8485868e-05 -1.6534858e-05 -7.2108955e-06 -235.19471 0 Loop time of 0.22701 on 1 procs for 647 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 = -235.194567369 -235.194710019 -235.194710019 Force two-norm initial, final = 0.202116 5.63753e-08 Force max component initial, final = 0.17289 3.97108e-08 Final line search alpha, max atom move = 1 3.97108e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1715 | 0.1715 | 0.1715 | 0.0 | 75.55 Neigh | 0.013602 | 0.013602 | 0.013602 | 0.0 | 5.99 Comm | 0.0097158 | 0.0097158 | 0.0097158 | 0.0 | 4.28 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.05 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.24 Other | | 0.03152 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 62 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 : 1435885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435885 -235.1943 -235.1943 25.991946 20.314012 15.186729 42.475098 -235.1943 0 1435900 -235.19433 -235.19433 -6.5227111 -8.3277002 -9.1591262 -2.0813068 -235.19433 0 1436000 -235.19434 -235.19434 0.0028481348 0.050843361 -0.020299255 -0.021999701 -235.19434 0 1436100 -235.19434 -235.19434 0.034540785 -0.004291011 0.051189572 0.056723794 -235.19434 0 1436200 -235.19434 -235.19434 0.0017401282 0.0021942449 0.0016143966 0.001411743 -235.19434 0 1436300 -235.19434 -235.19434 -0.00098812197 -0.0011406693 -0.0010978549 -0.00072584173 -235.19434 0 1436307 -235.19434 -235.19434 0.0027415565 0.0022015287 0.0037567861 0.0022663546 -235.19434 0 Loop time of 0.137486 on 1 procs for 422 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 = -235.194296379 -235.194335642 -235.194335642 Force two-norm initial, final = 0.106885 1.06554e-05 Force max component initial, final = 0.0912417 8.07047e-06 Final line search alpha, max atom move = 1 8.07047e-06 Iterations, force evaluations = 422 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10689 | 0.10689 | 0.10689 | 0.0 | 77.75 Neigh | 0.0049224 | 0.0049224 | 0.0049224 | 0.0 | 3.58 Comm | 0.0057261 | 0.0057261 | 0.0057261 | 0.0 | 4.16 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.06 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.25 Other | | 0.01952 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8420 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8420 Ave neighs/atom = 72.5862 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436307 -235.19431 -235.19431 1.8722977 1.4650369 1.0977603 3.054096 -235.19431 0 1436400 -235.19431 -235.19431 0.0029017616 0.0018221264 0.0050485994 0.001834559 -235.19431 0 1436500 -235.19431 -235.19431 0.00050784833 0.0011104125 -2.7382872e-05 0.0004405154 -235.19431 0 1436513 -235.19431 -235.19431 -0.0020092603 0.0013203426 -0.0040395961 -0.0033085275 -235.19431 0 Loop time of 0.0640032 on 1 procs for 206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194307276 -235.194307478 -235.194307478 Force two-norm initial, final = 0.00769287 1.16309e-05 Force max component initial, final = 0.00656083 8.67792e-06 Final line search alpha, max atom move = 1 8.67792e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051383 | 0.051383 | 0.051383 | 0.0 | 80.28 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 1.17 Comm | 0.0025992 | 0.0025992 | 0.0025992 | 0.0 | 4.06 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.05 Modify | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.26 Other | | 0.00907 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 1436513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436513 -235.1946 -235.1946 -22.066305 -17.387427 -12.908516 -35.902973 -235.1946 0 1436600 -235.19463 -235.19463 0.10707652 -1.42514 0.17335788 1.5730117 -235.19463 0 1436700 -235.19463 -235.19463 0.10540162 0.10867082 0.1382266 0.069307426 -235.19463 0 1436800 -235.19463 -235.19463 0.031392484 0.073778787 0.1272564 -0.10685774 -235.19463 0 1436900 -235.19463 -235.19463 0.11054531 0.13238872 0.1974718 0.0017754065 -235.19463 0 1437000 -235.19463 -235.19463 0.010153911 0.02764454 -0.035854548 0.038671741 -235.19463 0 1437100 -235.19463 -235.19463 0.0057845444 -0.0019484671 0.011448286 0.0078538146 -235.19463 0 1437200 -235.19463 -235.19463 0.024443961 0.051383931 0.0065342012 0.015413751 -235.19463 0 1437300 -235.19463 -235.19463 0.00069617641 0.00066812827 0.00098018939 0.00044021157 -235.19463 0 1437302 -235.19463 -235.19463 0.011512145 0.01381677 0.0084428213 0.012276844 -235.19463 0 Loop time of 0.248702 on 1 procs for 789 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 = -235.194602265 -235.194630488 -235.194630488 Force two-norm initial, final = 0.0905758 4.36612e-05 Force max component initial, final = 0.0771272 2.96801e-05 Final line search alpha, max atom move = 1 2.96801e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19055 | 0.19055 | 0.19055 | 0.0 | 76.62 Neigh | 0.012443 | 0.012443 | 0.012443 | 0.0 | 5.00 Comm | 0.010682 | 0.010682 | 0.010682 | 0.0 | 4.30 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.05 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.25 Other | | 0.0343 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 68 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 : 1437302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437302 -235.19516 -235.19516 -45.052859 -35.833138 -26.215992 -73.109448 -235.19516 0 1437400 -235.19523 -235.19523 4.7300893 6.1164488 6.2139434 1.8598757 -235.19523 0 1437500 -235.19527 -235.19527 -0.22099766 0.21114265 -0.14390385 -0.73023179 -235.19527 0 1437600 -235.19528 -235.19528 0.0057654119 -0.01196802 0.036483422 -0.007219167 -235.19528 0 1437700 -235.19528 -235.19528 -0.013160723 -0.015233745 -0.0097938814 -0.014454543 -235.19528 0 1437705 -235.19528 -235.19528 0.015332459 0.015022373 0.01483116 0.016143843 -235.19528 0 Loop time of 0.207754 on 1 procs for 403 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 = -235.195156756 -235.195276624 -235.195276624 Force two-norm initial, final = 0.184748 5.71275e-05 Force max component initial, final = 0.157049 3.46809e-05 Final line search alpha, max atom move = 1 3.46809e-05 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10926 | 0.10926 | 0.10926 | 0.0 | 52.59 Neigh | 0.065996 | 0.065996 | 0.065996 | 0.0 | 31.77 Comm | 0.011504 | 0.011504 | 0.011504 | 0.0 | 5.54 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.17 Other | | 0.02058 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 310 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437705 -235.19591 -235.19591 -73.330652 -62.012492 -38.499648 -119.47982 -235.19591 0 1437800 -235.19614 -235.19614 9.4342256 5.5742691 5.3434166 17.384991 -235.19614 0 1437900 -235.19621 -235.19621 -6.4688753 -8.1651813 -8.1708206 -3.0706241 -235.19621 0 1438000 -235.19624 -235.19624 -2.5801932 -0.2731885 -0.19420336 -7.2731876 -235.19624 0 1438100 -235.19631 -235.19631 0.54736742 0.5551232 0.5452503 0.54172876 -235.19631 0 1438200 -235.19631 -235.19631 -0.42299771 -0.32681385 -0.5707103 -0.37146897 -235.19631 0 1438300 -235.19631 -235.19631 -0.026995461 0.033695885 0.17240419 -0.28708646 -235.19631 0 1438400 -235.19631 -235.19631 0.081891641 0.073309953 0.060161421 0.11220355 -235.19631 0 1438500 -235.19631 -235.19631 3.1639942e-07 0.00014256404 -0.0003665098 0.00022489496 -235.19631 0 1438600 -235.19631 -235.19631 -1.0575544e-07 -4.8466748e-07 -1.8998057e-06 2.0672068e-06 -235.19631 0 1438699 -235.19631 -235.19631 1.855858e-07 2.3064467e-07 1.6996968e-07 1.5614305e-07 -235.19631 0 Loop time of 0.512772 on 1 procs for 994 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 = -235.195914956 -235.196314607 -235.196314607 Force two-norm initial, final = 0.302479 7.73569e-10 Force max component initial, final = 0.256642 4.9536e-10 Final line search alpha, max atom move = 1 4.9536e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28731 | 0.28731 | 0.28731 | 0.0 | 56.03 Neigh | 0.14631 | 0.14631 | 0.14631 | 0.0 | 28.53 Comm | 0.027275 | 0.027275 | 0.027275 | 0.0 | 5.32 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.17 Other | | 0.05086 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 658 Dangerous builds = 639 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438699 -235.2027 -235.2027 -168.72319 -157.3785 -65.395929 -283.39513 -235.2027 0 1438700 -235.20282 -235.20282 -19.896943 -9.5426925 72.647463 -122.7956 -235.20282 0 1438800 -235.20638 -235.20638 -2.7814018 -0.26639091 -0.6062434 -7.4715712 -235.20638 0 1438900 -235.20641 -235.20641 4.34159 2.1625697 2.4323728 8.4298275 -235.20641 0 1439000 -235.20644 -235.20644 -5.2879672 -7.2052242 -6.8850506 -1.7736267 -235.20644 0 1439100 -235.20665 -235.20665 -0.12900665 -0.9527323 -0.71160635 1.2773187 -235.20665 0 1439200 -235.2067 -235.2067 0.400303 0.93276539 -0.091681159 0.35982477 -235.2067 0 1439300 -235.2067 -235.2067 -0.035458463 0.049626552 -0.10903705 -0.046964891 -235.2067 0 1439400 -235.2067 -235.2067 -0.026209853 -0.018598016 0.00039730234 -0.060428844 -235.2067 0 1439500 -235.2067 -235.2067 0.0087749891 -0.056188127 -0.0050531135 0.087566208 -235.2067 0 1439600 -235.2067 -235.2067 -0.011069685 0.0044837015 -0.012928547 -0.024764209 -235.2067 0 1439700 -235.2067 -235.2067 0.0053358189 0.0032923202 0.0063051857 0.0064099509 -235.2067 0 1439757 -235.2067 -235.2067 -5.81425e-05 -5.6927613e-05 -6.8781122e-05 -4.8718764e-05 -235.2067 0 Loop time of 1.08456 on 1 procs for 1058 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.202704019 -235.206703212 -235.206703212 Force two-norm initial, final = 0.717248 4.78882e-07 Force max component initial, final = 0.608648 1.47606e-07 Final line search alpha, max atom move = 0.5 7.3803e-08 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51997 | 0.51997 | 0.51997 | 0.0 | 47.94 Neigh | 0.36834 | 0.36834 | 0.36834 | 0.0 | 33.96 Comm | 0.057098 | 0.057098 | 0.057098 | 0.0 | 5.26 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.09 Other | | 0.1379 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 673 Dangerous builds = 595 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439757 -235.22902 -235.22902 -176.75107 -142.34671 -79.288616 -308.6179 -235.22902 0 1439800 -235.2325 -235.2325 3.7529167 5.3630145 4.4514459 1.4442897 -235.2325 0 1439900 -235.23267 -235.23267 -1.5447224 2.0709917 -4.7397708 -1.9653881 -235.23267 0 1440000 -235.23268 -235.23268 -0.66070116 -0.36435897 -1.0988064 -0.51893809 -235.23268 0 1440100 -235.23268 -235.23268 0.050653333 0.034453723 0.080290092 0.037216182 -235.23268 0 1440200 -235.23268 -235.23268 0.043202047 0.027066906 0.032638311 0.069900923 -235.23268 0 1440256 -235.23268 -235.23268 0.0028534637 0.0038617394 0.0042005435 0.00049810823 -235.23268 0 Loop time of 0.434946 on 1 procs for 499 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.229017159 -235.232676624 -235.232676624 Force two-norm initial, final = 0.75677 1.38388e-05 Force max component initial, final = 0.662544 9.01281e-06 Final line search alpha, max atom move = 1 9.01281e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33463 | 0.33463 | 0.33463 | 0.0 | 76.94 Neigh | 0.037851 | 0.037851 | 0.037851 | 0.0 | 8.70 Comm | 0.0098178 | 0.0098178 | 0.0098178 | 0.0 | 2.26 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.11 Other | | 0.05209 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440256 -235.26183 -235.26183 -130.05231 -80.237149 -76.903584 -233.01621 -235.26183 0 1440300 -235.26298 -235.26298 10.246342 6.0612932 5.8120389 18.865694 -235.26298 0 1440400 -235.26306 -235.26306 -7.8468485 -9.7499557 -9.6834572 -4.1071327 -235.26306 0 1440500 -235.2631 -235.2631 -2.1514235 0.014893017 0.091155802 -6.5603194 -235.2631 0 1440600 -235.26314 -235.26314 5.7500859 3.3034223 3.1431193 10.803716 -235.26314 0 1440700 -235.26329 -235.26329 3.6959288 3.892361 3.8848832 3.3105424 -235.26329 0 1440800 -235.2633 -235.2633 -0.01990739 -0.18492575 0.051357455 0.073846122 -235.2633 0 1440900 -235.2633 -235.2633 0.37713011 0.4027382 0.42038417 0.30826795 -235.2633 0 1441000 -235.2633 -235.2633 -0.062795063 -0.069937802 -0.08136917 -0.037078216 -235.2633 0 1441100 -235.2633 -235.2633 2.4144508e-05 4.0267026e-05 2.6378791e-05 5.7877064e-06 -235.2633 0 1441101 -235.2633 -235.2633 2.4144508e-05 4.0267026e-05 2.6378791e-05 5.7877064e-06 -235.2633 0 Loop time of 0.565508 on 1 procs for 845 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.261825784 -235.263296035 -235.263296035 Force two-norm initial, final = 0.558264 2.83421e-07 Force max component initial, final = 0.500045 8.63717e-08 Final line search alpha, max atom move = 0.5 4.31858e-08 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28778 | 0.28778 | 0.28778 | 0.0 | 50.89 Neigh | 0.19188 | 0.19188 | 0.19188 | 0.0 | 33.93 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 4.52 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.13 Other | | 0.05942 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 750 Dangerous builds = 684 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441101 -235.28859 -235.28859 -116.98109 -73.37279 -84.483775 -193.08672 -235.28859 0 1441200 -235.28906 -235.28906 -14.439013 -18.419464 -18.742884 -6.154692 -235.28906 0 1441300 -235.28918 -235.28918 -4.016193 -0.16527021 0.3685339 -12.251843 -235.28918 0 1441400 -235.28924 -235.28924 5.8240821 3.3835452 2.9303951 11.158306 -235.28924 0 1441500 -235.28938 -235.28938 4.2961185 6.2305315 3.0789992 3.5788248 -235.28938 0 1441600 -235.28939 -235.28939 0.11028362 0.067081977 0.032646965 0.23112191 -235.28939 0 1441700 -235.2894 -235.2894 -0.43325052 -0.52483503 -0.32507004 -0.44984648 -235.2894 0 1441800 -235.2894 -235.2894 -0.043920648 -0.032724663 -0.03683653 -0.062200751 -235.2894 0 1441900 -235.2894 -235.2894 1.3624818e-05 3.0974263e-05 1.872526e-05 -8.8250684e-06 -235.2894 0 1441968 -235.2894 -235.2894 1.3948211e-05 1.6538304e-05 5.0428212e-05 -2.5121881e-05 -235.2894 0 Loop time of 0.555198 on 1 procs for 867 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.28858588 -235.289395766 -235.289395766 Force two-norm initial, final = 0.481015 1.27316e-07 Force max component initial, final = 0.414249 1.08178e-07 Final line search alpha, max atom move = 1 1.08178e-07 Iterations, force evaluations = 867 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28122 | 0.28122 | 0.28122 | 0.0 | 50.65 Neigh | 0.19191 | 0.19191 | 0.19191 | 0.0 | 34.57 Comm | 0.038883 | 0.038883 | 0.038883 | 0.0 | 7.00 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.13 Other | | 0.0423 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 719 Dangerous builds = 666 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441968 -235.30664 -235.30664 -120.59674 -87.173747 -89.647016 -184.96947 -235.30664 0 1442000 -235.30707 -235.30707 -9.9733964 -12.694933 -13.153157 -4.0720988 -235.30707 0 1442100 -235.30716 -235.30716 -2.6007408 0.1706063 0.75882249 -8.7316513 -235.30716 0 1442200 -235.30721 -235.30721 5.4108198 3.8226052 3.3825886 9.0272656 -235.30721 0 1442300 -235.30724 -235.30724 -3.6308389 -6.863297 -7.5452237 3.5160041 -235.30724 0 1442400 -235.30735 -235.30735 0.94645504 0.35128423 1.1936674 1.2944135 -235.30735 0 1442500 -235.30736 -235.30736 0.11508402 0.18996985 0.23882781 -0.08354561 -235.30736 0 1442600 -235.30736 -235.30736 -0.20765287 -0.2716557 -0.087137407 -0.2641655 -235.30736 0 1442697 -235.30736 -235.30736 -0.00013932423 0.00048091435 -0.00020171585 -0.00069717118 -235.30736 0 Loop time of 0.697925 on 1 procs for 729 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.306636584 -235.307357465 -235.307357465 Force two-norm initial, final = 0.480477 7.2057e-06 Force max component initial, final = 0.396744 2.29945e-06 Final line search alpha, max atom move = 1 2.29945e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39006 | 0.39006 | 0.39006 | 0.0 | 55.89 Neigh | 0.18922 | 0.18922 | 0.18922 | 0.0 | 27.11 Comm | 0.039704 | 0.039704 | 0.039704 | 0.0 | 5.69 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.10 Other | | 0.07813 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 664 Dangerous builds = 602 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442697 -235.31718 -235.31718 -127.95297 -101.89262 -87.377702 -194.58859 -235.31718 0 1442700 -235.31727 -235.31727 -36.184763 -37.203605 -35.98536 -35.365323 -235.31727 0 1442800 -235.31771 -235.31771 11.039563 14.90966 15.468713 2.7403144 -235.31771 0 1442900 -235.31786 -235.31786 -9.6588056 -8.8948733 -8.6623594 -11.419184 -235.31786 0 1443000 -235.31793 -235.31793 -2.8390676 -6.4714906 -7.2883477 5.2426354 -235.31793 0 1443100 -235.31812 -235.31812 -17.442507 -19.352583 -19.658982 -13.315957 -235.31812 0 1443200 -235.31818 -235.31818 -1.1120898 -1.4174585 -0.90203208 -1.0167789 -235.31818 0 1443300 -235.31818 -235.31818 0.18555302 0.16213338 0.32866892 0.065856773 -235.31818 0 1443400 -235.31818 -235.31818 0.00042021974 0.0031088172 0.0031435942 -0.0049917522 -235.31818 0 1443500 -235.31818 -235.31818 0.0002083595 0.001104719 -0.001597579 0.0011179385 -235.31818 0 1443513 -235.31818 -235.31818 2.5114184e-05 6.0733069e-06 -2.1824595e-05 9.1093839e-05 -235.31818 0 Loop time of 0.974858 on 1 procs for 816 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.31717766 -235.318180234 -235.318180234 Force two-norm initial, final = 0.508726 5.43893e-07 Force max component initial, final = 0.417275 1.95354e-07 Final line search alpha, max atom move = 0.5 9.76768e-08 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51309 | 0.51309 | 0.51309 | 0.0 | 52.63 Neigh | 0.32467 | 0.32467 | 0.32467 | 0.0 | 33.30 Comm | 0.043642 | 0.043642 | 0.043642 | 0.0 | 4.48 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.08 Other | | 0.09246 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 710 Dangerous builds = 631 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443513 -235.3238 -235.3238 -127.68858 -100.67106 -76.72081 -205.67387 -235.3238 0 1443600 -235.32459 -235.32459 -19.231265 -23.677819 -24.411751 -9.6042252 -235.32459 0 1443700 -235.32485 -235.32485 -5.8861328 -0.58314983 0.48548303 -17.560732 -235.32485 0 1443800 -235.32501 -235.32501 9.2333449 5.9953831 5.166066 16.538586 -235.32501 0 1443900 -235.32529 -235.32529 -5.1210276 -4.6365328 -4.4331986 -6.2933514 -235.32529 0 1444000 -235.32532 -235.32532 -0.52111205 -3.295185 -4.0692212 5.80107 -235.32532 0 1444100 -235.32546 -235.32546 -0.5976817 -0.81369657 -0.5102176 -0.46913092 -235.32546 0 1444200 -235.32549 -235.32549 -0.17530084 -0.22515693 -0.14127981 -0.15946577 -235.32549 0 1444300 -235.32549 -235.32549 0.20788198 0.19682947 0.15682419 0.26999228 -235.32549 0 1444400 -235.32549 -235.32549 -0.010720231 0.026221636 -0.043043088 -0.015339241 -235.32549 0 1444500 -235.32549 -235.32549 -0.0056795626 -0.020382559 -0.013460981 0.016804852 -235.32549 0 1444600 -235.32549 -235.32549 -0.0013078864 0.0038991846 -0.008592901 0.00077005721 -235.32549 0 1444700 -235.32549 -235.32549 -0.0004440499 -7.0898158e-05 -0.00034508799 -0.00091616356 -235.32549 0 1444800 -235.32549 -235.32549 -2.3498559e-06 -2.4584826e-06 -4.4424607e-06 -1.4862441e-07 -235.32549 0 1444900 -235.32549 -235.32549 -5.6359568e-09 1.5721976e-08 -2.7151921e-08 -5.4779245e-09 -235.32549 0 1444945 -235.32549 -235.32549 1.8171375e-08 3.4165463e-08 2.0507243e-08 -1.5857964e-10 -235.32549 0 Loop time of 1.51084 on 1 procs for 1432 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.323804852 -235.325491224 -235.325491224 Force two-norm initial, final = 0.52034 8.54944e-11 Force max component initial, final = 0.440916 7.32058e-11 Final line search alpha, max atom move = 1 7.32058e-11 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87695 | 0.87695 | 0.87695 | 0.0 | 58.04 Neigh | 0.41045 | 0.41045 | 0.41045 | 0.0 | 27.17 Comm | 0.1087 | 0.1087 | 0.1087 | 0.0 | 7.19 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.09 Other | | 0.1131 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 920 Dangerous builds = 815 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444945 -235.33017 -235.33017 -102.38336 -72.776361 -55.266297 -179.10743 -235.33017 0 1445000 -235.33111 -235.33111 -5.3569109 -0.83600507 0.37794714 -15.612675 -235.33111 0 1445100 -235.33122 -235.33122 7.5170227 4.7829673 3.9479343 13.820167 -235.33122 0 1445200 -235.33129 -235.33129 -7.2757114 -8.8298274 -9.2741116 -3.7231953 -235.33129 0 1445300 -235.33144 -235.33144 -64.15954 -70.508393 -72.484187 -49.48604 -235.33144 0 1445400 -235.3316 -235.3316 1.1605536 3.2079852 -3.5587056 3.8323812 -235.3316 0 1445500 -235.3316 -235.3316 -0.067338484 -0.12386563 -0.073434806 -0.0047150188 -235.3316 0 1445600 -235.3316 -235.3316 0.15072522 0.066185231 0.27477789 0.11121254 -235.3316 0 1445700 -235.3316 -235.3316 0.20738213 0.34367663 0.1110492 0.16742057 -235.3316 0 1445800 -235.3316 -235.3316 0.014565925 0.026441089 0.0072788539 0.009977833 -235.3316 0 1445900 -235.3316 -235.3316 0.024740167 -0.0097374939 0.046431806 0.037526187 -235.3316 0 1446000 -235.3316 -235.3316 -0.074066185 -0.13065991 -0.12332565 0.031787003 -235.3316 0 1446100 -235.3316 -235.3316 -0.010840824 -0.012923208 -0.0089478758 -0.010651389 -235.3316 0 1446200 -235.3316 -235.3316 0.00027096881 0.00021669203 0.00027608436 0.00032013006 -235.3316 0 1446300 -235.3316 -235.3316 -1.0016913e-05 -1.8318654e-05 1.957916e-06 -1.3690003e-05 -235.3316 0 1446354 -235.3316 -235.3316 -1.639469e-06 -1.7389927e-06 -1.6065559e-06 -1.5728585e-06 -235.3316 0 Loop time of 1.37232 on 1 procs for 1409 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.33017493 -235.331601978 -235.331601978 Force two-norm initial, final = 0.433661 1.00103e-08 Force max component initial, final = 0.383822 3.72482e-09 Final line search alpha, max atom move = 0.5 1.86241e-09 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81458 | 0.81458 | 0.81458 | 0.0 | 59.36 Neigh | 0.33923 | 0.33923 | 0.33923 | 0.0 | 24.72 Comm | 0.047613 | 0.047613 | 0.047613 | 0.0 | 3.47 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.10 Other | | 0.1692 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 651 Dangerous builds = 571 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446354 -235.33427 -235.33427 -57.089535 -39.346185 -42.808419 -89.114002 -235.33427 0 1446400 -235.33439 -235.33439 -5.3240896 -11.961739 -14.603429 10.5929 -235.33439 0 1446500 -235.33451 -235.33451 7.8846252 9.7475596 10.469812 3.436504 -235.33451 0 1446600 -235.33456 -235.33456 -5.5153291 -5.1097827 -4.9450204 -6.4911841 -235.33456 0 1446700 -235.3346 -235.3346 -6.7976541 -12.873352 -15.663092 8.1434822 -235.3346 0 1446800 -235.33468 -235.33468 -0.29373893 -0.9868777 0.2815768 -0.17591591 -235.33468 0 1446900 -235.33468 -235.33468 0.17187289 0.11839374 0.30769729 0.089527648 -235.33468 0 1447000 -235.33468 -235.33468 0.46985941 0.25250166 0.52716023 0.62991633 -235.33468 0 1447100 -235.33468 -235.33468 -0.033378529 0.1296926 -0.13282607 -0.097002113 -235.33468 0 1447200 -235.33468 -235.33468 -0.0029680324 -0.00284571 -0.0085996542 0.0025412669 -235.33468 0 1447300 -235.33468 -235.33468 -0.0018679165 -0.0014797574 0.00017851685 -0.0043025089 -235.33468 0 1447400 -235.33468 -235.33468 -0.0031828997 -0.0045465935 0.00029171831 -0.0052938238 -235.33468 0 1447500 -235.33468 -235.33468 -0.00014618212 -0.00019245278 -0.00021090438 -3.5189213e-05 -235.33468 0 1447600 -235.33468 -235.33468 -1.2699819e-05 3.6712179e-06 1.870732e-05 -6.0477995e-05 -235.33468 0 1447700 -235.33468 -235.33468 0.00012272553 0.0001503836 0.00015537489 6.2418104e-05 -235.33468 0 1447763 -235.33468 -235.33468 -2.8870422e-05 -3.7978339e-05 -2.1649688e-05 -2.698324e-05 -235.33468 0 Loop time of 1.33235 on 1 procs for 1409 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334272657 -235.334682524 -235.334682524 Force two-norm initial, final = 0.229728 1.65879e-07 Force max component initial, final = 0.190906 8.13362e-08 Final line search alpha, max atom move = 0.5 4.06681e-08 Iterations, force evaluations = 1409 2817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81509 | 0.81509 | 0.81509 | 0.0 | 61.18 Neigh | 0.27312 | 0.27312 | 0.27312 | 0.0 | 20.50 Comm | 0.03462 | 0.03462 | 0.03462 | 0.0 | 2.60 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.10 Other | | 0.2079 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 632 Dangerous builds = 562 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447763 -235.33379 -235.33379 40.153341 38.901347 19.469373 62.089304 -235.33379 0 1447800 -235.33386 -235.33386 -0.64095378 -1.3949515 -1.8736181 1.3457083 -235.33386 0 1447900 -235.33387 -235.33387 0.14128608 -0.049725516 0.52996141 -0.056377667 -235.33387 0 1448000 -235.33387 -235.33387 0.054552454 0.036940285 0.17991322 -0.053196141 -235.33387 0 1448100 -235.33387 -235.33387 0.021603297 0.030546451 0.017797955 0.016465487 -235.33387 0 1448200 -235.33387 -235.33387 0.0097567049 0.020261719 0.0082372975 0.00077109864 -235.33387 0 1448300 -235.33387 -235.33387 -6.3178828e-05 -5.0940901e-05 -8.6886598e-05 -5.1708984e-05 -235.33387 0 1448400 -235.33387 -235.33387 2.9030259e-05 3.7081927e-05 2.5407295e-05 2.4601556e-05 -235.33387 0 1448500 -235.33387 -235.33387 4.5845013e-09 -6.6373617e-08 1.991954e-08 6.0207581e-08 -235.33387 0 1448557 -235.33387 -235.33387 1.1527014e-09 6.9313728e-12 2.0909936e-10 3.2420735e-09 -235.33387 0 Loop time of 0.624548 on 1 procs for 794 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.333794536 -235.333872366 -235.333872366 Force two-norm initial, final = 0.162715 1.72591e-11 Force max component initial, final = 0.132987 6.94385e-12 Final line search alpha, max atom move = 1 6.94385e-12 Iterations, force evaluations = 794 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43932 | 0.43932 | 0.43932 | 0.0 | 70.34 Neigh | 0.025401 | 0.025401 | 0.025401 | 0.0 | 4.07 Comm | 0.029316 | 0.029316 | 0.029316 | 0.0 | 4.69 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.12 Other | | 0.1296 | | | 20.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1448557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448557 -235.32658 -235.32658 124.65385 95.289255 65.933994 212.7383 -235.32658 0 1448600 -235.32791 -235.32791 13.781082 17.967327 19.771575 3.6043435 -235.32791 0 1448700 -235.32805 -235.32805 -7.9678761 -7.5793563 -7.3077246 -9.0165475 -235.32805 0 1448800 -235.32812 -235.32812 -2.1131013 -5.3147087 -6.8406323 5.8160371 -235.32812 0 1448900 -235.32816 -235.32816 6.3448648 8.2734099 9.1461458 1.6150386 -235.32816 0 1449000 -235.3284 -235.3284 -2.6064326 -2.3638661 -2.9185062 -2.5369255 -235.3284 0 1449100 -235.32841 -235.32841 -0.91292096 -1.4253742 -0.2415808 -1.0718078 -235.32841 0 1449200 -235.32841 -235.32841 0.10789526 0.08611733 0.070150312 0.16741814 -235.32841 0 1449300 -235.32841 -235.32841 -0.0059000228 -0.021865577 -0.016518849 0.020684358 -235.32841 0 1449400 -235.32841 -235.32841 -0.0015624421 -0.0016102771 -0.0017704336 -0.0013066157 -235.32841 0 1449500 -235.32841 -235.32841 -0.0032979082 -0.00084653012 -0.0031217443 -0.00592545 -235.32841 0 1449600 -235.32841 -235.32841 -0.00032352298 -0.00040476319 0.00046760486 -0.0010334106 -235.32841 0 1449625 -235.32841 -235.32841 -7.6620073e-07 -7.2797973e-06 2.0445537e-06 2.9366414e-06 -235.32841 0 Loop time of 1.06006 on 1 procs for 1068 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.326581839 -235.328410016 -235.328410016 Force two-norm initial, final = 0.522892 3.19653e-07 Force max component initial, final = 0.455697 9.1638e-08 Final line search alpha, max atom move = 0.5 4.5819e-08 Iterations, force evaluations = 1068 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51092 | 0.51092 | 0.51092 | 0.0 | 48.20 Neigh | 0.34892 | 0.34892 | 0.34892 | 0.0 | 32.92 Comm | 0.074501 | 0.074501 | 0.074501 | 0.0 | 7.03 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.10 Other | | 0.1245 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 704 Dangerous builds = 623 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449625 -235.31934 -235.31934 151.84436 119.44507 78.644797 257.44321 -235.31934 0 1449700 -235.32145 -235.32145 -1.5141218 -0.31420175 0.16087842 -4.3890422 -235.32145 0 1449800 -235.3216 -235.3216 -5.5231814 -0.81247374 -12.112088 -3.6449823 -235.3216 0 1449900 -235.32162 -235.32162 0.2023453 -0.14499407 1.75059 -0.99856 -235.32162 0 1450000 -235.32163 -235.32163 0.034517606 0.16347961 0.04104109 -0.10096788 -235.32163 0 1450100 -235.32163 -235.32163 -0.20153422 -0.14538338 -0.11453405 -0.34468525 -235.32163 0 1450200 -235.32163 -235.32163 -0.010878063 -0.020750955 -0.048702623 0.036819389 -235.32163 0 1450300 -235.32163 -235.32163 -0.14421816 -0.13741944 -0.081445905 -0.21378914 -235.32163 0 1450400 -235.32163 -235.32163 -0.0078427774 -0.008872191 -0.006983042 -0.0076730992 -235.32163 0 1450500 -235.32163 -235.32163 -0.0031925491 -0.001052069 -0.00078662843 -0.0077389499 -235.32163 0 1450578 -235.32163 -235.32163 -0.0064804882 -0.0090928087 -0.0056878389 -0.004660817 -235.32163 0 Loop time of 0.524359 on 1 procs for 953 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31934123 -235.321627031 -235.321627031 Force two-norm initial, final = 0.635974 2.50819e-05 Force max component initial, final = 0.551658 1.94939e-05 Final line search alpha, max atom move = 1 1.94939e-05 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34713 | 0.34713 | 0.34713 | 0.0 | 66.20 Neigh | 0.070378 | 0.070378 | 0.070378 | 0.0 | 13.42 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 4.01 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.17 Other | | 0.08474 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 300 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450578 -235.30949 -235.30949 138.34749 103.65609 86.047115 225.33927 -235.30949 0 1450600 -235.31057 -235.31057 -24.988558 -23.833737 -24.033526 -27.098412 -235.31057 0 1450700 -235.31075 -235.31075 -3.7632829 -7.1445194 -1.4291273 -2.7162019 -235.31075 0 1450800 -235.31076 -235.31076 0.25965505 0.05230719 0.61521991 0.11143804 -235.31076 0 1450900 -235.31076 -235.31076 0.29207036 0.26815798 0.36211268 0.24594043 -235.31076 0 1451000 -235.31076 -235.31076 -0.033075283 -0.024647839 -0.034662696 -0.039915313 -235.31076 0 1451060 -235.31076 -235.31076 -0.0030684584 -0.0078004605 0.0054791913 -0.0068841062 -235.31076 0 Loop time of 0.425854 on 1 procs for 482 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.309492496 -235.310764079 -235.310764079 Force two-norm initial, final = 0.566085 2.59882e-05 Force max component initial, final = 0.483048 1.67281e-05 Final line search alpha, max atom move = 1 1.67281e-05 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29441 | 0.29441 | 0.29441 | 0.0 | 69.13 Neigh | 0.078462 | 0.078462 | 0.078462 | 0.0 | 18.42 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 2.46 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.11 Other | | 0.04195 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 146 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451060 -235.2914 -235.2914 119.34216 75.220922 85.240422 197.56514 -235.2914 0 1451100 -235.29213 -235.29213 5.8492805 0.23733472 -1.5576152 18.868122 -235.29213 0 1451200 -235.29223 -235.29223 -0.031868636 0.13805259 0.082245072 -0.31590357 -235.29223 0 1451300 -235.29223 -235.29223 0.022213254 -0.062162616 0.043199764 0.085602614 -235.29223 0 1451400 -235.29223 -235.29223 0.026281128 -0.050150013 -0.010133523 0.13912692 -235.29223 0 1451500 -235.29223 -235.29223 -0.0037387769 -0.0089654812 -0.0045218368 0.0022709872 -235.29223 0 1451600 -235.29223 -235.29223 -0.00059409441 -0.00040972074 0.0010813148 -0.0024538773 -235.29223 0 1451700 -235.29223 -235.29223 -0.00037440022 -0.00037016346 -0.00013893094 -0.00061410627 -235.29223 0 1451772 -235.29223 -235.29223 2.4414376e-08 1.1105015e-06 5.8176371e-07 -1.6190221e-06 -235.29223 0 Loop time of 0.551385 on 1 procs for 712 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.291402328 -235.292232294 -235.292232294 Force two-norm initial, final = 0.491318 3.4226e-08 Force max component initial, final = 0.423635 8.43547e-09 Final line search alpha, max atom move = 0.5 4.21773e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39095 | 0.39095 | 0.39095 | 0.0 | 70.90 Neigh | 0.043117 | 0.043117 | 0.043117 | 0.0 | 7.82 Comm | 0.036644 | 0.036644 | 0.036644 | 0.0 | 6.65 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.13 Other | | 0.07985 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 114 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 : 1451772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451772 -235.26455 -235.26455 108.22279 51.249463 77.410156 196.00874 -235.26455 0 1451800 -235.26534 -235.26534 1.473724 1.714891 1.0391777 1.6671034 -235.26534 0 1451900 -235.26543 -235.26543 -0.67854819 -0.8628629 -0.63097279 -0.54180887 -235.26543 0 1452000 -235.26543 -235.26543 -0.048413672 -0.084886294 -0.0025470056 -0.057807717 -235.26543 0 1452100 -235.26543 -235.26543 0.014514966 0.050270826 -0.068538165 0.061812238 -235.26543 0 1452200 -235.26543 -235.26543 3.4328287e-05 -0.0040280943 0.0021489366 0.0019821426 -235.26543 0 1452300 -235.26543 -235.26543 0.0011718434 0.0011430591 0.00084614509 0.0015263261 -235.26543 0 1452400 -235.26543 -235.26543 3.6183559e-05 0.00013531383 4.3890005e-05 -7.0653155e-05 -235.26543 0 1452495 -235.26543 -235.26543 2.2012442e-07 2.3757568e-07 1.9663015e-07 2.2616741e-07 -235.26543 0 Loop time of 0.434268 on 1 procs for 723 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.264550932 -235.265432199 -235.265432199 Force two-norm initial, final = 0.468389 1.06469e-09 Force max component initial, final = 0.420397 5.09782e-10 Final line search alpha, max atom move = 0.5 2.54891e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34007 | 0.34007 | 0.34007 | 0.0 | 78.31 Neigh | 0.022785 | 0.022785 | 0.022785 | 0.0 | 5.25 Comm | 0.013261 | 0.013261 | 0.013261 | 0.0 | 3.05 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.15 Other | | 0.05737 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 97 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 : 1452495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452495 -235.29107 -235.29107 -110.30571 -49.519486 -58.445063 -222.95257 -235.29107 0 1452500 -235.29133 -235.29133 -52.822886 -35.499318 -34.718662 -88.250679 -235.29133 0 1452600 -235.2927 -235.2927 6.6518892 8.4521465 8.4514225 3.0520986 -235.2927 0 1452700 -235.29275 -235.29275 -4.6756554 -4.0470187 -3.9726135 -6.0073341 -235.29275 0 1452800 -235.29288 -235.29288 10.523474 8.5191666 8.6244719 14.426784 -235.29288 0 1452900 -235.2929 -235.2929 -0.42787117 -0.46816567 -0.25022559 -0.56522226 -235.2929 0 1453000 -235.2929 -235.2929 0.41398523 0.12469731 0.57512001 0.54213837 -235.2929 0 1453100 -235.29291 -235.29291 -0.22824556 -0.39701955 -0.17208827 -0.11562885 -235.29291 0 1453200 -235.29291 -235.29291 0.0036303185 0.0036771276 0.0022858541 0.0049279739 -235.29291 0 1453300 -235.29291 -235.29291 0.00011002694 6.9541136e-05 0.00016054029 9.9999401e-05 -235.29291 0 1453400 -235.29291 -235.29291 6.6908632e-07 1.2563352e-06 8.9994631e-07 -1.4902253e-07 -235.29291 0 1453500 -235.29291 -235.29291 -3.0880915e-08 4.1821074e-08 -4.8079953e-08 -8.6383867e-08 -235.29291 0 1453504 -235.29291 -235.29291 2.1916698e-08 1.7472272e-08 3.9722801e-08 8.5550199e-09 -235.29291 0 Loop time of 0.564546 on 1 procs for 1009 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.291070399 -235.292905007 -235.292905007 Force two-norm initial, final = 0.514014 9.99409e-11 Force max component initial, final = 0.47829 8.52024e-11 Final line search alpha, max atom move = 1 8.52024e-11 Iterations, force evaluations = 1009 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35312 | 0.35312 | 0.35312 | 0.0 | 62.55 Neigh | 0.12473 | 0.12473 | 0.12473 | 0.0 | 22.09 Comm | 0.027784 | 0.027784 | 0.027784 | 0.0 | 4.92 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.16 Other | | 0.0578 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 520 Dangerous builds = 475 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453504 -235.26154 -235.26154 98.970716 26.490578 68.160504 202.26107 -235.26154 0 1453600 -235.26247 -235.26247 -7.2570149 -9.2234036 -8.9442815 -3.6033597 -235.26247 0 1453700 -235.2625 -235.2625 -1.4930957 1.0532564 0.7793815 -6.3119249 -235.2625 0 1453800 -235.26261 -235.26261 -0.12678973 -0.1572333 -0.17801723 -0.045118661 -235.26261 0 1453900 -235.26262 -235.26262 -0.35842228 -0.54333248 -0.08594106 -0.44599331 -235.26262 0 1454000 -235.26262 -235.26262 -0.020119306 0.020686521 -0.040540962 -0.040503477 -235.26262 0 1454100 -235.26262 -235.26262 -0.14765558 -0.20757313 -0.13487337 -0.10052025 -235.26262 0 1454200 -235.26262 -235.26262 -0.062412346 -0.057918029 -0.035101938 -0.09421707 -235.26262 0 1454244 -235.26262 -235.26262 0.0011499783 0.0010393243 0.0012877374 0.0011228733 -235.26262 0 Loop time of 0.596451 on 1 procs for 740 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.261538972 -235.262623772 -235.262623772 Force two-norm initial, final = 0.466435 5.32061e-06 Force max component initial, final = 0.433807 2.76216e-06 Final line search alpha, max atom move = 1 2.76216e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30018 | 0.30018 | 0.30018 | 0.0 | 50.33 Neigh | 0.21558 | 0.21558 | 0.21558 | 0.0 | 36.14 Comm | 0.021344 | 0.021344 | 0.021344 | 0.0 | 3.58 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.12 Other | | 0.05853 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 456 Dangerous builds = 414 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454244 -235.2312 -235.2312 132.53819 69.794661 67.946237 259.87366 -235.2312 0 1454300 -235.23314 -235.23314 -4.4031131 -11.693776 -10.418207 8.9026434 -235.23314 0 1454400 -235.23322 -235.23322 7.5553179 9.7690458 9.3668872 3.5300207 -235.23322 0 1454500 -235.23327 -235.23327 -4.8912647 -4.2057527 -4.3059661 -6.1620752 -235.23327 0 1454600 -235.23338 -235.23338 -31.505891 -34.200766 -33.612702 -26.704206 -235.23338 0 1454700 -235.23345 -235.23345 -0.084599497 0.35653805 0.40457574 -1.0149123 -235.23345 0 1454800 -235.23346 -235.23346 0.41392475 0.45544079 0.053632321 0.73270113 -235.23346 0 1454900 -235.23346 -235.23346 -0.0054465283 0.022617872 -0.02263386 -0.016323596 -235.23346 0 1455000 -235.23346 -235.23346 -0.0015315941 -0.006126559 -0.0094681914 0.010999968 -235.23346 0 1455100 -235.23346 -235.23346 -0.00722195 -0.0060375703 -0.0090235635 -0.0066047162 -235.23346 0 1455200 -235.23346 -235.23346 -0.0007481806 -0.0021646262 0.0034364206 -0.0035163362 -235.23346 0 1455300 -235.23346 -235.23346 0.00049540839 0.00034907711 0.0006626102 0.00047453786 -235.23346 0 1455400 -235.23346 -235.23346 -1.5180849e-05 -3.5142381e-05 -4.2135218e-05 3.1735053e-05 -235.23346 0 1455500 -235.23346 -235.23346 -5.8875687e-07 1.004783e-06 -2.6121309e-06 -1.5892274e-07 -235.23346 0 1455600 -235.23346 -235.23346 -7.6868781e-06 -1.0720555e-05 -4.1916109e-06 -8.1484685e-06 -235.23346 0 1455692 -235.23346 -235.23346 -3.0851765e-11 7.0285425e-10 -3.831636e-10 -4.1224594e-10 -235.23346 0 Loop time of 1.149 on 1 procs for 1448 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.231196647 -235.233463539 -235.233463539 Force two-norm initial, final = 0.603727 7.83126e-12 Force max component initial, final = 0.557478 1.82115e-12 Final line search alpha, max atom move = 1 1.82115e-12 Iterations, force evaluations = 1448 2894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69478 | 0.69478 | 0.69478 | 0.0 | 60.47 Neigh | 0.23186 | 0.23186 | 0.23186 | 0.0 | 20.18 Comm | 0.054461 | 0.054461 | 0.054461 | 0.0 | 4.74 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.02 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.12 Other | | 0.1662 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 688 Dangerous builds = 625 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455692 -235.21277 -235.21277 163.24364 130.81307 57.029651 301.88818 -235.21277 0 1455700 -235.21585 -235.21585 -80.577981 -90.932827 -67.04545 -83.755665 -235.21585 0 1455800 -235.2164 -235.2164 4.9397543 6.8554646 6.8122536 1.1515446 -235.2164 0 1455900 -235.21644 -235.21644 -5.617169 -0.92464436 -1.0506687 -14.876194 -235.21644 0 1456000 -235.2166 -235.2166 4.4720723 2.1446132 8.1400273 3.1315762 -235.2166 0 1456100 -235.21663 -235.21663 -0.14572843 -0.26974597 0.20043439 -0.3678737 -235.21663 0 1456200 -235.21663 -235.21663 0.062539873 0.070446189 -0.034113078 0.15128651 -235.21663 0 1456300 -235.21663 -235.21663 -0.0034785346 -0.013798939 0.093115681 -0.089752346 -235.21663 0 1456400 -235.21663 -235.21663 -0.019903681 -0.034995671 -0.04540609 0.020690718 -235.21663 0 1456500 -235.21663 -235.21663 0.00021016357 0.0010985358 0.0034126804 -0.0038807254 -235.21663 0 1456580 -235.21663 -235.21663 -8.8718459e-05 -7.8379562e-05 -2.831675e-05 -0.00015945907 -235.21663 0 Loop time of 0.525754 on 1 procs for 888 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.212765509 -235.21662809 -235.21662809 Force two-norm initial, final = 0.727463 7.01146e-07 Force max component initial, final = 0.647787 3.42128e-07 Final line search alpha, max atom move = 1 3.42128e-07 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2995 | 0.2995 | 0.2995 | 0.0 | 56.97 Neigh | 0.15979 | 0.15979 | 0.15979 | 0.0 | 30.39 Comm | 0.021903 | 0.021903 | 0.021903 | 0.0 | 4.17 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.14 Other | | 0.04368 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 496 Dangerous builds = 449 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456580 -235.21238 -235.21238 102.60812 91.211465 31.256063 185.35684 -235.21238 0 1456600 -235.21349 -235.21349 12.600546 0.15154228 2.1897162 35.460379 -235.21349 0 1456700 -235.21359 -235.21359 -0.46885387 -0.62679475 -3.4319087 2.6521419 -235.21359 0 1456800 -235.2136 -235.2136 0.15172768 0.89402592 -0.28771094 -0.15113195 -235.2136 0 1456900 -235.2136 -235.2136 -0.0016044234 0.013208319 0.0011734797 -0.019195069 -235.2136 0 1457000 -235.2136 -235.2136 -0.00071813645 -0.0015285993 -0.0024396484 0.0018138384 -235.2136 0 1457049 -235.2136 -235.2136 -0.0019138037 -0.00089239488 -0.0016670954 -0.0031819209 -235.2136 0 Loop time of 0.216717 on 1 procs for 469 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.212384449 -235.213602882 -235.213602882 Force two-norm initial, final = 0.454757 8.24602e-06 Force max component initial, final = 0.39788 6.82956e-06 Final line search alpha, max atom move = 1 6.82956e-06 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14368 | 0.14368 | 0.14368 | 0.0 | 66.30 Neigh | 0.0398 | 0.0398 | 0.0398 | 0.0 | 18.36 Comm | 0.010053 | 0.010053 | 0.010053 | 0.0 | 4.64 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.18 Other | | 0.02272 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 196 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457049 -235.2128 -235.2128 30.038973 18.170253 15.002476 56.944192 -235.2128 0 1457100 -235.21288 -235.21288 -1.4232695 -1.452378 -2.1259132 -0.69151739 -235.21288 0 1457200 -235.21288 -235.21288 -0.021688515 -0.083854107 -0.010179027 0.02896759 -235.21288 0 1457300 -235.21288 -235.21288 0.0034420066 0.024708322 -0.031907793 0.017525492 -235.21288 0 1457349 -235.21288 -235.21288 -0.0024127951 -0.008073686 0.0011102946 -0.00027499396 -235.21288 0 Loop time of 0.189384 on 1 procs for 300 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.212795392 -235.21288189 -235.21288189 Force two-norm initial, final = 0.133621 1.76028e-05 Force max component initial, final = 0.122256 1.7335e-05 Final line search alpha, max atom move = 1 1.7335e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13113 | 0.13113 | 0.13113 | 0.0 | 69.24 Neigh | 0.023761 | 0.023761 | 0.023761 | 0.0 | 12.55 Comm | 0.0046651 | 0.0046651 | 0.0046651 | 0.0 | 2.46 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.14 Other | | 0.02952 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 44 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 : 1457349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457349 -235.21261 -235.21261 10.772875 6.5700321 5.4479746 20.300617 -235.21261 0 1457400 -235.21262 -235.21262 -0.0072146856 -0.0046040336 0.027826429 -0.044866452 -235.21262 0 1457500 -235.21262 -235.21262 0.0078476744 0.0046777167 0.0062961438 0.012569163 -235.21262 0 1457600 -235.21262 -235.21262 0.00092685582 0.00098216209 0.0017703218 2.8083523e-05 -235.21262 0 1457700 -235.21262 -235.21262 0.004140379 0.003885784 0.0084123202 0.00012303287 -235.21262 0 1457753 -235.21262 -235.21262 0.0011272806 0.00083305553 0.0027643659 -0.00021557956 -235.21262 0 Loop time of 0.28602 on 1 procs for 404 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.212609024 -235.212619967 -235.212619967 Force two-norm initial, final = 0.0477449 6.29328e-06 Force max component initial, final = 0.0435862 5.93535e-06 Final line search alpha, max atom move = 1 5.93535e-06 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2239 | 0.2239 | 0.2239 | 0.0 | 78.28 Neigh | 0.0038877 | 0.0038877 | 0.0038877 | 0.0 | 1.36 Comm | 0.006026 | 0.006026 | 0.006026 | 0.0 | 2.11 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.13 Other | | 0.05177 | | | 18.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457753 -235.21283 -235.21283 -8.8357444 -5.4391383 -4.441118 -16.626977 -235.21283 0 1457800 -235.21284 -235.21284 -0.016100272 0.065094289 -0.050158039 -0.063237067 -235.21284 0 1457900 -235.21284 -235.21284 -0.0058076757 -0.0050269842 -0.0056355147 -0.0067605281 -235.21284 0 1458000 -235.21284 -235.21284 -0.017573851 -0.021849053 -0.013830902 -0.017041598 -235.21284 0 1458100 -235.21284 -235.21284 -0.0013879243 -0.0012549241 -0.0012342339 -0.001674615 -235.21284 0 1458200 -235.21284 -235.21284 -5.6779013e-07 -3.7531141e-05 -2.1685864e-05 5.7513635e-05 -235.21284 0 1458300 -235.21284 -235.21284 6.938617e-08 1.0713978e-07 7.5489096e-08 2.552963e-08 -235.21284 0 1458340 -235.21284 -235.21284 -3.1445583e-10 -1.1614648e-09 -1.1120082e-09 1.3301055e-09 -235.21284 0 Loop time of 0.35933 on 1 procs for 587 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.21282952 -235.21283694 -235.21283694 Force two-norm initial, final = 0.0391281 6.57767e-12 Force max component initial, final = 0.0356994 2.85588e-12 Final line search alpha, max atom move = 1 2.85588e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29737 | 0.29737 | 0.29737 | 0.0 | 82.76 Neigh | 0.001811 | 0.001811 | 0.001811 | 0.0 | 0.50 Comm | 0.020038 | 0.020038 | 0.020038 | 0.0 | 5.58 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.14 Other | | 0.0395 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458340 -235.21344 -235.21344 -27.305984 -16.869865 -13.359445 -51.688643 -235.21344 0 1458400 -235.21351 -235.21351 -1.7174477 -0.61078816 -3.3026671 -1.2388879 -235.21351 0 1458500 -235.21352 -235.21352 -0.1313725 -0.21940349 -0.15241694 -0.022297083 -235.21352 0 1458575 -235.21352 -235.21352 -0.0038255085 -0.0043191489 -0.0044681286 -0.0026892479 -235.21352 0 Loop time of 0.176705 on 1 procs for 235 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.21344245 -235.213515811 -235.213515811 Force two-norm initial, final = 0.121362 1.80591e-05 Force max component initial, final = 0.110978 9.59263e-06 Final line search alpha, max atom move = 1 9.59263e-06 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15305 | 0.15305 | 0.15305 | 0.0 | 86.61 Neigh | 0.0072048 | 0.0072048 | 0.0072048 | 0.0 | 4.08 Comm | 0.0040627 | 0.0040627 | 0.0040627 | 0.0 | 2.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.13 Other | | 0.01212 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 1458575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458575 -235.21521 -235.21521 -70.603707 -59.460388 -23.182801 -129.16793 -235.21521 0 1458600 -235.21578 -235.21578 -2.7568533 0.47766951 0.41214228 -9.1603717 -235.21578 0 1458700 -235.21582 -235.21582 5.3150593 3.267633 3.2449188 9.4326261 -235.21582 0 1458800 -235.21591 -235.21591 -0.50524257 -0.7578174 -0.64062806 -0.11728224 -235.21591 0 1458900 -235.21592 -235.21592 0.20160957 0.046434916 0.63708908 -0.078695293 -235.21592 0 1459000 -235.21592 -235.21592 0.066765168 0.10467859 -0.024296247 0.11991316 -235.21592 0 1459100 -235.21592 -235.21592 -0.00017151374 0.00087102194 -0.00011280965 -0.0012727535 -235.21592 0 1459115 -235.21592 -235.21592 -0.00098850472 -0.0032995038 0.0014127679 -0.0010787782 -235.21592 0 Loop time of 0.593748 on 1 procs for 540 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.215210476 -235.21592449 -235.21592449 Force two-norm initial, final = 0.313118 8.12421e-06 Force max component initial, final = 0.277317 7.08352e-06 Final line search alpha, max atom move = 1 7.08352e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31675 | 0.31675 | 0.31675 | 0.0 | 53.35 Neigh | 0.18503 | 0.18503 | 0.18503 | 0.0 | 31.16 Comm | 0.032755 | 0.032755 | 0.032755 | 0.0 | 5.52 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.09 Other | | 0.05859 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 387 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459115 -235.22746 -235.22746 -149.33668 -134.99894 -40.038916 -272.97218 -235.22746 0 1459200 -235.23101 -235.23101 1.9689651 2.8849766 2.7277035 0.29421529 -235.23101 0 1459300 -235.23116 -235.23116 1.5446248 1.7226204 1.4085105 1.5027435 -235.23116 0 1459400 -235.23116 -235.23116 -0.36434922 -0.42406293 -0.3680767 -0.30090803 -235.23116 0 1459500 -235.23116 -235.23116 0.11826786 -0.0090124353 0.19833255 0.16548345 -235.23116 0 1459600 -235.23116 -235.23116 0.052955412 0.1172871 0.034059723 0.0075194154 -235.23116 0 1459700 -235.23116 -235.23116 0.24167555 0.15069022 0.28886485 0.28547159 -235.23116 0 1459800 -235.23116 -235.23116 0.049294829 -0.016066633 0.070694777 0.093256342 -235.23116 0 1459900 -235.23116 -235.23116 0.0013490776 0.0062160613 -0.0099801696 0.007811341 -235.23116 0 1459912 -235.23116 -235.23116 0.001392144 0.0016377374 -0.0004834635 0.003022158 -235.23116 0 Loop time of 0.442684 on 1 procs for 797 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.227457198 -235.231162287 -235.231162287 Force two-norm initial, final = 0.668709 1.1034e-05 Force max component initial, final = 0.585968 6.48812e-06 Final line search alpha, max atom move = 1 6.48812e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.294 | 0.294 | 0.294 | 0.0 | 66.41 Neigh | 0.0715 | 0.0715 | 0.0715 | 0.0 | 16.15 Comm | 0.03233 | 0.03233 | 0.03233 | 0.0 | 7.30 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.16 Other | | 0.04398 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 186 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459912 -235.2571 -235.2571 -136.9537 -91.277687 -56.711796 -262.87163 -235.2571 0 1460000 -235.25923 -235.25923 -6.8249616 -14.311646 -13.344857 7.181618 -235.25923 0 1460100 -235.25936 -235.25936 6.5277334 8.3436017 8.0519489 3.1876497 -235.25936 0 1460200 -235.25943 -235.25943 -7.0493396 -5.7789269 -5.8829148 -9.4861771 -235.25943 0 1460300 -235.25957 -235.25957 -3.292189 -3.048517 -3.0829231 -3.7451268 -235.25957 0 1460400 -235.25964 -235.25964 0.31378652 0.18368617 0.45953838 0.29813502 -235.25964 0 1460500 -235.25964 -235.25964 -0.10634889 -0.012890516 -0.11510012 -0.19105604 -235.25964 0 1460600 -235.25964 -235.25964 -0.10643931 -0.13376918 -0.057837873 -0.12771087 -235.25964 0 1460700 -235.25964 -235.25964 0.10974368 0.045355527 0.18022081 0.1036547 -235.25964 0 1460800 -235.25964 -235.25964 0.00058845159 0.00078217331 -0.00026680702 0.0012499885 -235.25964 0 1460900 -235.25964 -235.25964 2.5491566e-06 1.9159544e-05 -3.0448569e-06 -8.467217e-06 -235.25964 0 1461000 -235.25964 -235.25964 9.172806e-08 1.7334827e-07 4.9691252e-08 5.2144653e-08 -235.25964 0 1461100 -235.25964 -235.25964 -1.4814216e-08 5.7641036e-09 -5.1644858e-08 1.4381067e-09 -235.25964 0 1461134 -235.25964 -235.25964 -3.0674511e-09 -7.8496095e-10 1.5786803e-08 -2.4204196e-08 -235.25964 0 Loop time of 0.983619 on 1 procs for 1222 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.2571047 -235.259642457 -235.259642457 Force two-norm initial, final = 0.617766 7.09703e-11 Force max component initial, final = 0.564084 5.19457e-11 Final line search alpha, max atom move = 1 5.19457e-11 Iterations, force evaluations = 1222 2443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62813 | 0.62813 | 0.62813 | 0.0 | 63.86 Neigh | 0.19576 | 0.19576 | 0.19576 | 0.0 | 19.90 Comm | 0.034891 | 0.034891 | 0.034891 | 0.0 | 3.55 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.12 Other | | 0.1235 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 700 Dangerous builds = 608 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461134 -235.28911 -235.28911 -99.511317 -37.271568 -61.4289 -199.83348 -235.28911 0 1461200 -235.28981 -235.28981 -7.8259117 0.069019695 0.25814074 -23.804895 -235.28981 0 1461300 -235.29002 -235.29002 10.158769 6.8340755 6.5974319 17.0448 -235.29002 0 1461400 -235.29009 -235.29009 -7.3685077 -9.4671513 -9.4719306 -3.1664413 -235.29009 0 1461500 -235.29017 -235.29017 -2.9617497 -4.2806574 -4.3062052 -0.29838642 -235.29017 0 1461600 -235.29023 -235.29023 1.9925902 3.0827664 1.3566965 1.5383077 -235.29023 0 1461700 -235.29024 -235.29024 0.22990743 0.25027426 0.37618453 0.063263511 -235.29024 0 1461800 -235.29024 -235.29024 0.029760912 0.12649138 0.014037448 -0.051246093 -235.29024 0 1461900 -235.29024 -235.29024 0.037389536 0.059479766 -0.0067451855 0.059434029 -235.29024 0 1462000 -235.29024 -235.29024 -0.0064222512 0.0026835854 -0.022194697 0.00024435821 -235.29024 0 1462100 -235.29024 -235.29024 -9.8475406e-05 -0.0019946852 0.0045829215 -0.0028836625 -235.29024 0 1462200 -235.29024 -235.29024 -0.00094512908 0.0055028399 -0.009505841 0.0011676138 -235.29024 0 1462290 -235.29024 -235.29024 4.2338137e-05 -0.00037503132 0.00010972912 0.00039231661 -235.29024 0 Loop time of 1.01394 on 1 procs for 1156 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.28910583 -235.290235343 -235.290235343 Force two-norm initial, final = 0.460555 1.3286e-06 Force max component initial, final = 0.42869 8.41755e-07 Final line search alpha, max atom move = 1 8.41755e-07 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59647 | 0.59647 | 0.59647 | 0.0 | 58.83 Neigh | 0.22569 | 0.22569 | 0.22569 | 0.0 | 22.26 Comm | 0.034704 | 0.034704 | 0.034704 | 0.0 | 3.42 Output | 0.016623 | 0.016623 | 0.016623 | 0.0 | 1.64 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.10 Other | | 0.1394 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 762 Dangerous builds = 725 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462290 -235.31379 -235.31379 -104.09142 -48.006894 -80.978615 -183.28874 -235.31379 0 1462300 -235.31437 -235.31437 20.615546 20.919233 25.541994 15.385411 -235.31437 0 1462400 -235.31458 -235.31458 -1.1431817 -0.73055497 -4.2114966 1.5125065 -235.31458 0 1462500 -235.31459 -235.31459 -0.46012365 -0.65136339 -0.27777588 -0.45123168 -235.31459 0 1462600 -235.31459 -235.31459 -0.20046118 -0.38657446 -0.34442098 0.1296119 -235.31459 0 1462700 -235.31459 -235.31459 0.059727462 0.11426073 0.0618857 0.0030359616 -235.31459 0 1462800 -235.31459 -235.31459 -0.00046669735 -0.00017660188 -0.0056536763 0.0044301861 -235.31459 0 1462900 -235.31459 -235.31459 -0.0006389301 -0.00093078491 -0.00066980232 -0.00031620307 -235.31459 0 1462968 -235.31459 -235.31459 -1.8481161e-06 -7.5397641e-05 5.9201617e-05 1.0651676e-05 -235.31459 0 Loop time of 0.602391 on 1 procs for 678 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313786373 -235.314589396 -235.314589396 Force two-norm initial, final = 0.444959 2.71201e-07 Force max component initial, final = 0.393122 1.61638e-07 Final line search alpha, max atom move = 1 1.61638e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44011 | 0.44011 | 0.44011 | 0.0 | 73.06 Neigh | 0.031744 | 0.031744 | 0.031744 | 0.0 | 5.27 Comm | 0.026424 | 0.026424 | 0.026424 | 0.0 | 4.39 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.12 Other | | 0.1033 | | | 17.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 124 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462968 -235.32907 -235.32907 -120.02873 -75.830044 -91.05142 -193.20472 -235.32907 0 1463000 -235.32953 -235.32953 50.559567 63.575001 66.950377 21.153323 -235.32953 0 1463100 -235.32994 -235.32994 -4.4171708 -3.8160061 -3.597656 -5.8378502 -235.32994 0 1463200 -235.32998 -235.32998 1.2420245 1.4200676 0.71225428 1.5937518 -235.32998 0 1463300 -235.32998 -235.32998 -0.26347515 -0.24377092 -0.63714378 0.090489263 -235.32998 0 1463400 -235.32998 -235.32998 0.10860621 0.094366819 0.10335079 0.12810102 -235.32998 0 1463500 -235.32998 -235.32998 0.0064286387 0.0027064609 0.0064029499 0.010176505 -235.32998 0 1463532 -235.32998 -235.32998 0.0018415148 0.0011170376 -0.00066023861 0.0050677454 -235.32998 0 Loop time of 0.503735 on 1 procs for 564 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329066654 -235.3299814 -235.3299814 Force two-norm initial, final = 0.488554 1.15252e-05 Force max component initial, final = 0.414305 1.08678e-05 Final line search alpha, max atom move = 1 1.08678e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27581 | 0.27581 | 0.27581 | 0.0 | 54.75 Neigh | 0.10598 | 0.10598 | 0.10598 | 0.0 | 21.04 Comm | 0.029341 | 0.029341 | 0.029341 | 0.0 | 5.82 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.013252 | 0.013252 | 0.013252 | 0.0 | 2.63 Other | | 0.07925 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 232 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463532 -235.33673 -235.33673 -139.38371 -107.01318 -90.952693 -220.18527 -235.33673 0 1463600 -235.33819 -235.33819 1.0505695 3.0424013 4.0109663 -3.9016592 -235.33819 0 1463700 -235.33826 -235.33826 -1.4059601 -1.4665958 -1.1479177 -1.6033669 -235.33826 0 1463800 -235.33828 -235.33828 -0.072803549 -0.015135272 -0.052207013 -0.15106836 -235.33828 0 1463900 -235.33828 -235.33828 -0.0054704326 0.014788982 0.017668498 -0.048868777 -235.33828 0 1463966 -235.33828 -235.33828 0.00095528471 0.0032647775 -0.007681831 0.0072829076 -235.33828 0 Loop time of 0.42921 on 1 procs for 434 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33672724 -235.338277033 -235.338277033 Force two-norm initial, final = 0.563075 2.65922e-05 Force max component initial, final = 0.472042 1.6464e-05 Final line search alpha, max atom move = 1 1.6464e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20841 | 0.20841 | 0.20841 | 0.0 | 48.56 Neigh | 0.11681 | 0.11681 | 0.11681 | 0.0 | 27.21 Comm | 0.041883 | 0.041883 | 0.041883 | 0.0 | 9.76 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.11 Other | | 0.06158 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 174 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 : 1463966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463966 -235.34128 -235.34128 -151.24537 -119.4067 -91.313249 -243.01615 -235.34128 0 1464000 -235.34193 -235.34193 -13.47704 -29.087797 -35.151535 23.808213 -235.34193 0 1464100 -235.3428 -235.3428 18.293145 22.693024 24.284188 7.902223 -235.3428 0 1464200 -235.34319 -235.34319 -14.701331 -13.770793 -13.280338 -17.052862 -235.34319 0 1464300 -235.34338 -235.34338 -3.4535875 -8.4325908 -10.966996 9.0388245 -235.34338 0 1464400 -235.34386 -235.34386 1.9174409 -0.068368417 -1.2621859 7.082877 -235.34386 0 1464500 -235.34391 -235.34391 0.44151782 1.1178325 0.29931891 -0.09259798 -235.34391 0 1464600 -235.34391 -235.34391 -0.21666246 -0.09287449 -0.30621615 -0.25089674 -235.34391 0 1464700 -235.34391 -235.34391 0.2689332 0.17925894 0.39930634 0.22823433 -235.34391 0 1464800 -235.34391 -235.34391 0.20747499 0.22247433 0.27427631 0.12567433 -235.34391 0 1464900 -235.34391 -235.34391 0.0022551814 0.002292172 0.0011230908 0.0033502813 -235.34391 0 1465000 -235.34391 -235.34391 0.00010472688 0.00019486565 5.3966174e-05 6.5348819e-05 -235.34391 0 1465032 -235.34391 -235.34391 2.4131711e-08 2.6464811e-06 -8.3109493e-07 -1.742991e-06 -235.34391 0 Loop time of 0.951227 on 1 procs for 1066 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.34127638 -235.343909937 -235.343909937 Force two-norm initial, final = 0.61682 3.09147e-08 Force max component initial, final = 0.52081 9.21613e-09 Final line search alpha, max atom move = 0.5 4.60806e-09 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52125 | 0.52125 | 0.52125 | 0.0 | 54.80 Neigh | 0.29388 | 0.29388 | 0.29388 | 0.0 | 30.90 Comm | 0.059978 | 0.059978 | 0.059978 | 0.0 | 6.31 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.11 Other | | 0.07484 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 732 Dangerous builds = 640 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465032 -235.34559 -235.34559 -106.94389 -80.480506 -63.116399 -177.23477 -235.34559 0 1465100 -235.34614 -235.34614 19.649152 26.050212 29.88138 3.0158638 -235.34614 0 1465200 -235.34643 -235.34643 -11.663238 -11.068585 -10.677873 -13.243257 -235.34643 0 1465300 -235.34654 -235.34654 -2.5590007 -6.1027163 -8.7430608 7.1687749 -235.34654 0 1465400 -235.34669 -235.34669 1.6416343 1.1820505 0.83185705 2.9109953 -235.34669 0 1465500 -235.34679 -235.34679 -1.2768677 -1.673044 -1.1499763 -1.0075829 -235.34679 0 1465600 -235.34679 -235.34679 -0.15752766 -0.18468789 -0.061059646 -0.22683544 -235.34679 0 1465700 -235.34679 -235.34679 -0.02952245 0.0053530688 -0.056333655 -0.037586763 -235.34679 0 1465800 -235.34679 -235.34679 0.0020744521 0.0079482161 -0.015313428 0.013588568 -235.34679 0 1465900 -235.34679 -235.34679 0.064174889 0.058785801 0.072230587 0.061508278 -235.34679 0 1466000 -235.34679 -235.34679 0.00039796682 6.7767246e-05 0.0011047 2.1433199e-05 -235.34679 0 1466078 -235.34679 -235.34679 0.0016409925 0.0015015041 -0.00023973967 0.0036612132 -235.34679 0 Loop time of 1.13495 on 1 procs for 1046 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.345588809 -235.346791706 -235.346791706 Force two-norm initial, final = 0.441508 1.20021e-05 Force max component initial, final = 0.379669 7.8437e-06 Final line search alpha, max atom move = 1 7.8437e-06 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60663 | 0.60663 | 0.60663 | 0.0 | 53.45 Neigh | 0.27123 | 0.27123 | 0.27123 | 0.0 | 23.90 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 9.03 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.09 Other | | 0.1535 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 677 Dangerous builds = 595 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466078 -235.34061 -235.34061 -10.500407 -20.527078 -5.6789538 -5.2951888 -235.34061 0 1466100 -235.34071 -235.34071 -0.42181008 -1.1718397 -0.31326169 0.21967117 -235.34071 0 1466200 -235.34071 -235.34071 0.063168028 -0.01779447 0.093122046 0.11417651 -235.34071 0 1466300 -235.34071 -235.34071 0.09983634 0.058655202 0.19220061 0.04865321 -235.34071 0 1466400 -235.34071 -235.34071 0.037706144 0.043704019 0.052995015 0.016419398 -235.34071 0 1466500 -235.34071 -235.34071 0.00034545521 -0.00069351712 0.0028512265 -0.0011213438 -235.34071 0 1466504 -235.34071 -235.34071 0.00012080305 0.00071035487 -0.0012687592 0.00092081346 -235.34071 0 Loop time of 0.261129 on 1 procs for 426 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.340609845 -235.340710795 -235.340710795 Force two-norm initial, final = 0.0520203 3.71232e-06 Force max component initial, final = 0.0439602 2.71691e-06 Final line search alpha, max atom move = 1 2.71691e-06 Iterations, force evaluations = 426 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1737 | 0.1737 | 0.1737 | 0.0 | 66.52 Neigh | 0.021084 | 0.021084 | 0.021084 | 0.0 | 8.07 Comm | 0.0062871 | 0.0062871 | 0.0062871 | 0.0 | 2.41 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.14 Other | | 0.0596 | | | 22.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466504 -235.3274 -235.3274 116.67506 67.590384 84.79836 197.63644 -235.3274 0 1466600 -235.33 -235.33 -1.6545203 3.967828 7.6753267 -16.606716 -235.33 0 1466700 -235.33005 -235.33005 7.2424658 7.2024173 7.53462 6.99036 -235.33005 0 1466800 -235.33006 -235.33006 -0.32840039 -0.87458515 -1.4200536 1.3094375 -235.33006 0 1466900 -235.33006 -235.33006 0.19279283 -0.018332157 0.26415273 0.33255793 -235.33006 0 1467000 -235.33006 -235.33006 0.026277963 -0.0049446621 0.065735535 0.018043016 -235.33006 0 1467100 -235.33006 -235.33006 -0.0013264174 0.0084300494 -0.0072443024 -0.0051649992 -235.33006 0 1467200 -235.33006 -235.33006 -0.00075065186 6.5847045e-05 -0.0010318236 -0.001285979 -235.33006 0 1467281 -235.33006 -235.33006 0.00056563486 0.0017471981 -0.00021552916 0.00016523567 -235.33006 0 Loop time of 0.286536 on 1 procs for 777 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.327395838 -235.330058704 -235.330058704 Force two-norm initial, final = 0.490362 3.84106e-06 Force max component initial, final = 0.423256 3.74437e-06 Final line search alpha, max atom move = 1 3.74437e-06 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19681 | 0.19681 | 0.19681 | 0.0 | 68.69 Neigh | 0.037784 | 0.037784 | 0.037784 | 0.0 | 13.19 Comm | 0.013871 | 0.013871 | 0.013871 | 0.0 | 4.84 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.21 Other | | 0.03736 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 176 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467281 -235.3181 -235.3181 168.00312 100.86349 111.62532 291.52056 -235.3181 0 1467300 -235.32135 -235.32135 42.308519 57.648763 17.702931 51.573862 -235.32135 0 1467400 -235.32148 -235.32148 -8.8730715 -11.248963 -11.730687 -3.6395646 -235.32148 0 1467500 -235.32155 -235.32155 -2.5334712 0.48705736 1.109832 -9.197303 -235.32155 0 1467600 -235.3216 -235.3216 6.2670834 4.6191453 4.287839 9.894266 -235.3216 0 1467700 -235.32187 -235.32187 -0.82888647 -0.15339681 -0.030778309 -2.3024843 -235.32187 0 1467800 -235.32195 -235.32195 -0.2552388 -0.49058451 -0.39927049 0.12413861 -235.32195 0 1467900 -235.32195 -235.32195 0.0024520233 0.044501135 0.004255806 -0.041400871 -235.32195 0 1468000 -235.32195 -235.32195 0.066652581 0.061944036 0.072478191 0.065535515 -235.32195 0 1468100 -235.32195 -235.32195 -0.00013788084 0.0052996003 -0.0051725194 -0.00054072344 -235.32195 0 1468200 -235.32195 -235.32195 -0.00015494074 -0.00030283583 2.9185586e-05 -0.00019117196 -235.32195 0 1468289 -235.32195 -235.32195 -0.00099846847 -0.0010084372 -0.00096823363 -0.0010187346 -235.32195 0 Loop time of 0.542391 on 1 procs for 1008 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318098428 -235.321951118 -235.321951118 Force two-norm initial, final = 0.710506 3.7931e-06 Force max component initial, final = 0.62457 2.18209e-06 Final line search alpha, max atom move = 1 2.18209e-06 Iterations, force evaluations = 1008 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28208 | 0.28208 | 0.28208 | 0.0 | 52.01 Neigh | 0.17305 | 0.17305 | 0.17305 | 0.0 | 31.90 Comm | 0.030838 | 0.030838 | 0.030838 | 0.0 | 5.69 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.04 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.16 Other | | 0.05539 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 807 Dangerous builds = 775 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468289 -235.31056 -235.31056 164.56515 110.24589 108.54357 274.90598 -235.31056 0 1468300 -235.31239 -235.31239 -55.847627 -81.3708 19.396559 -105.56864 -235.31239 0 1468400 -235.31268 -235.31268 -2.8057298 -7.1418369 -7.7691844 6.4938318 -235.31268 0 1468500 -235.31274 -235.31274 6.7323014 8.3705145 8.5778965 3.2484931 -235.31274 0 1468600 -235.31277 -235.31277 -4.3774357 -3.623374 -3.4880578 -6.0208752 -235.31277 0 1468700 -235.31299 -235.31299 -0.64867709 -0.87939457 -0.40328043 -0.66335626 -235.31299 0 1468800 -235.31301 -235.31301 -0.056901014 -0.053558819 0.039342919 -0.15648714 -235.31301 0 1468900 -235.31301 -235.31301 -0.15070335 -0.13475258 -0.18673892 -0.13061854 -235.31301 0 1469000 -235.31301 -235.31301 -0.0041705054 -0.0057068746 0.0088728019 -0.015677444 -235.31301 0 1469100 -235.31301 -235.31301 -2.1170127e-06 0.00010154278 -4.249831e-05 -6.5395512e-05 -235.31301 0 1469193 -235.31301 -235.31301 4.3605362e-08 4.3979814e-09 1.2846839e-07 -2.0502884e-09 -235.31301 0 Loop time of 0.538712 on 1 procs for 904 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.310561286 -235.313010899 -235.313010899 Force two-norm initial, final = 0.681512 9.03171e-10 Force max component initial, final = 0.589235 3.29369e-10 Final line search alpha, max atom move = 0.5 1.64684e-10 Iterations, force evaluations = 904 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26272 | 0.26272 | 0.26272 | 0.0 | 48.77 Neigh | 0.15474 | 0.15474 | 0.15474 | 0.0 | 28.72 Comm | 0.050872 | 0.050872 | 0.050872 | 0.0 | 9.44 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.14 Other | | 0.0695 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 735 Dangerous builds = 699 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469193 -235.29792 -235.29792 152.09382 102.98963 111.50463 241.78719 -235.29792 0 1469200 -235.29888 -235.29888 -50.630721 -54.070674 -56.890054 -40.931435 -235.29888 0 1469300 -235.29927 -235.29927 -8.9764448 -8.5587604 -5.3209111 -13.049663 -235.29927 0 1469400 -235.29929 -235.29929 0.8234425 0.97923143 0.63708562 0.85401043 -235.29929 0 1469500 -235.29929 -235.29929 0.047502264 0.078626327 -0.010224598 0.074105064 -235.29929 0 1469600 -235.29929 -235.29929 -0.010879979 -0.0034174939 -0.016353162 -0.012869281 -235.29929 0 1469700 -235.29929 -235.29929 -0.0016954424 -0.00083952513 -0.0040711846 -0.00017561757 -235.29929 0 1469800 -235.29929 -235.29929 -9.3783567e-06 -5.5140887e-05 7.7316533e-05 -5.0310716e-05 -235.29929 0 1469900 -235.29929 -235.29929 -3.7848564e-10 6.1455192e-08 5.2529323e-08 -1.1511997e-07 -235.29929 0 1469905 -235.29929 -235.29929 -1.1998327e-09 2.0460459e-07 -2.1138284e-07 3.1787555e-09 -235.29929 0 Loop time of 0.585153 on 1 procs for 712 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.297917449 -235.299292576 -235.299292576 Force two-norm initial, final = 0.61549 1.13725e-09 Force max component initial, final = 0.518434 4.53321e-10 Final line search alpha, max atom move = 0.5 2.2666e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39377 | 0.39377 | 0.39377 | 0.0 | 67.29 Neigh | 0.037391 | 0.037391 | 0.037391 | 0.0 | 6.39 Comm | 0.036937 | 0.036937 | 0.036937 | 0.0 | 6.31 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.11 Other | | 0.1163 | | | 19.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1469905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469905 -235.27691 -235.27691 138.58566 87.440597 106.44543 221.87096 -235.27691 0 1470000 -235.27788 -235.27788 -1.345683 -3.9150643 -0.73648135 0.61449675 -235.27788 0 1470100 -235.27791 -235.27791 -0.35944563 -0.01811913 -0.60511494 -0.45510283 -235.27791 0 1470200 -235.27792 -235.27792 -0.070332502 -0.035753123 -0.13716631 -0.038078073 -235.27792 0 1470300 -235.27792 -235.27792 -0.012554203 -0.041128819 -0.013089252 0.016555464 -235.27792 0 1470400 -235.27792 -235.27792 -0.0075202284 -0.00570127 -0.0088717835 -0.0079876317 -235.27792 0 1470484 -235.27792 -235.27792 -0.0017504337 -0.0011411315 -0.00041802406 -0.0036921456 -235.27792 0 Loop time of 0.472283 on 1 procs for 579 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.276909259 -235.277918822 -235.277918822 Force two-norm initial, final = 0.562796 8.37399e-06 Force max component initial, final = 0.475871 7.91855e-06 Final line search alpha, max atom move = 1 7.91855e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35053 | 0.35053 | 0.35053 | 0.0 | 74.22 Neigh | 0.046423 | 0.046423 | 0.046423 | 0.0 | 9.83 Comm | 0.011494 | 0.011494 | 0.011494 | 0.0 | 2.43 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.11 Other | | 0.06321 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470484 -235.24807 -235.24807 135.38471 76.8804 97.725977 231.54775 -235.24807 0 1470500 -235.24897 -235.24897 21.619201 19.35998 16.737861 28.759761 -235.24897 0 1470600 -235.24908 -235.24908 -8.1598683 -11.312913 -10.883796 -2.2828965 -235.24908 0 1470700 -235.24913 -235.24913 -1.6962172 0.71774852 0.48740898 -6.2938091 -235.24913 0 1470800 -235.24928 -235.24928 -0.12379931 -0.25804789 -0.36820944 0.25485939 -235.24928 0 1470900 -235.24929 -235.24929 0.17408779 -0.053238345 0.054568207 0.52093352 -235.24929 0 1471000 -235.24929 -235.24929 0.067554702 0.17103827 0.042290749 -0.010664915 -235.24929 0 1471100 -235.24929 -235.24929 -0.086618778 -0.12995663 -0.08534459 -0.044555119 -235.24929 0 1471200 -235.24929 -235.24929 -0.004310415 -0.0091253679 0.0056038217 -0.0094096989 -235.24929 0 1471300 -235.24929 -235.24929 -0.0010267127 -0.0011178946 -0.00099563878 -0.00096660457 -235.24929 0 1471400 -235.24929 -235.24929 -1.1847839e-06 -3.1691145e-06 -3.6722563e-06 3.2870192e-06 -235.24929 0 1471415 -235.24929 -235.24929 -3.1695878e-06 3.0073504e-07 -3.0336902e-06 -6.7758084e-06 -235.24929 0 Loop time of 0.89668 on 1 procs for 931 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.248074108 -235.249294695 -235.249294695 Force two-norm initial, final = 0.567325 3.49666e-08 Force max component initial, final = 0.496754 1.45352e-08 Final line search alpha, max atom move = 1 1.45352e-08 Iterations, force evaluations = 931 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50245 | 0.50245 | 0.50245 | 0.0 | 56.03 Neigh | 0.26389 | 0.26389 | 0.26389 | 0.0 | 29.43 Comm | 0.029446 | 0.029446 | 0.029446 | 0.0 | 3.28 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Other | | 0.09991 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 537 Dangerous builds = 500 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471415 -235.21686 -235.21686 158.1286 93.779965 98.454605 282.15124 -235.21686 0 1471500 -235.21902 -235.21902 7.9218538 6.1009692 10.019827 7.6447651 -235.21902 0 1471600 -235.21908 -235.21908 -1.0601469 2.2930051 -4.0215764 -1.4518695 -235.21908 0 1471700 -235.21909 -235.21909 0.156094 0.24804211 0.0089865188 0.21125335 -235.21909 0 1471800 -235.21909 -235.21909 -0.051046801 -0.03583285 -0.035116918 -0.082190636 -235.21909 0 1471900 -235.21909 -235.21909 -0.0058747249 -0.011632333 -0.0064715764 0.00047973444 -235.21909 0 1472000 -235.21909 -235.21909 -0.0022504648 -0.00063578192 -0.0033920141 -0.0027235985 -235.21909 0 1472100 -235.21909 -235.21909 -0.00037415507 -0.0016291444 0.00059070319 -8.4024028e-05 -235.21909 0 1472200 -235.21909 -235.21909 -0.00040399718 -0.00052604005 -0.00041868905 -0.00026726242 -235.21909 0 1472300 -235.21909 -235.21909 -4.8406286e-07 -6.5900663e-07 -3.1761665e-07 -4.7556529e-07 -235.21909 0 1472354 -235.21909 -235.21909 3.6223857e-09 5.8683294e-09 2.3560811e-09 2.6427466e-09 -235.21909 0 Loop time of 0.753522 on 1 procs for 939 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.216863334 -235.219086815 -235.219086815 Force two-norm initial, final = 0.677752 1.52255e-11 Force max component initial, final = 0.605475 1.25992e-11 Final line search alpha, max atom move = 1 1.25992e-11 Iterations, force evaluations = 939 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49758 | 0.49758 | 0.49758 | 0.0 | 66.03 Neigh | 0.083324 | 0.083324 | 0.083324 | 0.0 | 11.06 Comm | 0.052336 | 0.052336 | 0.052336 | 0.0 | 6.95 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.11 Other | | 0.1193 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472354 -235.19342 -235.19342 211.74189 162.75112 109.86278 362.61179 -235.19342 0 1472400 -235.19804 -235.19804 4.2862342 23.850256 5.4249397 -16.416493 -235.19804 0 1472500 -235.19823 -235.19823 -0.48582723 -0.71023715 -0.78551237 0.038267846 -235.19823 0 1472600 -235.19823 -235.19823 -0.16879008 -0.079908923 -0.19018959 -0.23627171 -235.19823 0 1472700 -235.19823 -235.19823 0.01018984 0.012487573 0.097036656 -0.078954709 -235.19823 0 1472800 -235.19823 -235.19823 0.014896293 0.019021438 0.0075677588 0.018099681 -235.19823 0 1472900 -235.19823 -235.19823 0.048844559 0.020040592 0.08365275 0.042840335 -235.19823 0 1473000 -235.19823 -235.19823 0.016662627 0.0040292267 0.033154046 0.012804607 -235.19823 0 1473100 -235.19823 -235.19823 0.038724452 0.009133887 0.037989333 0.069050137 -235.19823 0 1473200 -235.19823 -235.19823 0.01040197 0.011856378 0.011098373 0.0082511577 -235.19823 0 1473300 -235.19823 -235.19823 0.00040080128 0.00016703743 0.0012799553 -0.00024458892 -235.19823 0 1473344 -235.19823 -235.19823 -0.00034062535 -0.0010118061 -4.4451584e-05 3.4381595e-05 -235.19823 0 Loop time of 0.699651 on 1 procs for 990 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193417027 -235.198231957 -235.198231957 Force two-norm initial, final = 0.894171 2.18179e-06 Force max component initial, final = 0.778383 2.17267e-06 Final line search alpha, max atom move = 1 2.17267e-06 Iterations, force evaluations = 990 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52702 | 0.52702 | 0.52702 | 0.0 | 75.33 Neigh | 0.053422 | 0.053422 | 0.053422 | 0.0 | 7.64 Comm | 0.030572 | 0.030572 | 0.030572 | 0.0 | 4.37 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.12 Other | | 0.08759 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 153 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 : 1473344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473344 -235.18989 -235.18989 205.34253 179.32635 100.76941 335.93182 -235.18989 0 1473400 -235.19321 -235.19321 -3.2161927 0.20462933 0.11449494 -9.9677023 -235.19321 0 1473500 -235.19326 -235.19326 7.218885 4.9153423 4.9573885 11.783924 -235.19326 0 1473600 -235.19348 -235.19348 7.5993214 -1.3958966 28.255713 -4.0618523 -235.19348 0 1473700 -235.1935 -235.1935 -0.077773916 -0.051067788 -0.068002132 -0.11425183 -235.1935 0 1473800 -235.1935 -235.1935 0.014971855 -0.43126458 0.35829182 0.11788832 -235.1935 0 1473900 -235.1935 -235.1935 -0.0092473713 -0.028357983 0.0084426198 -0.0078267501 -235.1935 0 1474000 -235.1935 -235.1935 -0.018737909 -0.028087519 -0.021366161 -0.0067600481 -235.1935 0 1474100 -235.1935 -235.1935 -0.00030601812 0.0025615949 -0.0027710837 -0.00070856552 -235.1935 0 1474161 -235.1935 -235.1935 -1.9400683e-06 1.0712215e-05 -1.5126958e-05 -1.4054615e-06 -235.1935 0 Loop time of 0.729273 on 1 procs for 817 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.189893877 -235.193496561 -235.193496561 Force two-norm initial, final = 0.85409 1.11292e-07 Force max component initial, final = 0.721437 3.25076e-08 Final line search alpha, max atom move = 0.5 1.62538e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38031 | 0.38031 | 0.38031 | 0.0 | 52.15 Neigh | 0.17075 | 0.17075 | 0.17075 | 0.0 | 23.41 Comm | 0.052539 | 0.052539 | 0.052539 | 0.0 | 7.20 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.09 Other | | 0.1249 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 430 Dangerous builds = 397 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474161 -235.19286 -235.19286 96.019443 74.765431 67.113613 146.17929 -235.19286 0 1474200 -235.19323 -235.19323 -0.98650154 -1.9994137 -1.3250831 0.36499217 -235.19323 0 1474300 -235.19326 -235.19326 0.28786202 0.31991427 0.28091094 0.26276084 -235.19326 0 1474400 -235.19326 -235.19326 -0.050461134 -0.067322139 0.015645585 -0.099706847 -235.19326 0 1474500 -235.19326 -235.19326 0.034714236 0.056498423 0.037069012 0.010575275 -235.19326 0 1474600 -235.19326 -235.19326 -0.05235709 -0.052468981 -0.040433881 -0.064168407 -235.19326 0 1474700 -235.19326 -235.19326 -4.8691892e-06 -3.4097123e-05 -0.00018827721 0.00020776677 -235.19326 0 1474800 -235.19326 -235.19326 -0.00068505028 -0.00075309401 -0.00053094838 -0.00077110845 -235.19326 0 1474900 -235.19326 -235.19326 -1.8525271e-06 5.3088219e-05 -6.7006698e-05 8.3608976e-06 -235.19326 0 1475000 -235.19326 -235.19326 -4.276145e-06 3.8753701e-08 -5.1719277e-06 -7.6952611e-06 -235.19326 0 1475100 -235.19326 -235.19326 -1.7961161e-06 -4.9628278e-06 7.7146582e-08 -5.0266706e-07 -235.19326 0 1475200 -235.19326 -235.19326 3.0533129e-06 2.9518601e-06 2.8313635e-06 3.3767151e-06 -235.19326 0 1475237 -235.19326 -235.19326 -6.4772979e-10 1.1613103e-08 -9.7191544e-10 -1.2584377e-08 -235.19326 0 Loop time of 0.489228 on 1 procs for 1076 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192856197 -235.193256478 -235.193256478 Force two-norm initial, final = 0.382934 4.41089e-10 Force max component initial, final = 0.314037 1.705e-10 Final line search alpha, max atom move = 0.5 8.52501e-11 Iterations, force evaluations = 1076 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35328 | 0.35328 | 0.35328 | 0.0 | 72.21 Neigh | 0.028486 | 0.028486 | 0.028486 | 0.0 | 5.82 Comm | 0.030328 | 0.030328 | 0.030328 | 0.0 | 6.20 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.04 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.23 Other | | 0.07581 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 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 : 1475237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475237 -235.19267 -235.19267 61.645025 46.79726 42.672221 95.465594 -235.19267 0 1475300 -235.19284 -235.19284 -5.4341255 -5.4784724 -5.1238297 -5.7000743 -235.19284 0 1475400 -235.19284 -235.19284 -0.14910383 -0.097755607 -0.22159275 -0.12796315 -235.19284 0 1475500 -235.19284 -235.19284 0.0007736039 0.00012010704 -0.0037547712 0.0059554759 -235.19284 0 1475600 -235.19284 -235.19284 -1.6490451e-06 -0.00014926846 -0.00013685178 0.00028117311 -235.19284 0 1475607 -235.19284 -235.19284 2.9697601e-05 2.130516e-05 2.9546208e-05 3.8241433e-05 -235.19284 0 Loop time of 0.255506 on 1 procs for 370 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192669189 -235.192840646 -235.192840646 Force two-norm initial, final = 0.247453 2.4434e-07 Force max component initial, final = 0.205117 8.21623e-08 Final line search alpha, max atom move = 0.5 4.10811e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16405 | 0.16405 | 0.16405 | 0.0 | 64.21 Neigh | 0.017194 | 0.017194 | 0.017194 | 0.0 | 6.73 Comm | 0.023047 | 0.023047 | 0.023047 | 0.0 | 9.02 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.13 Other | | 0.05082 | | | 19.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 68 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 : 1475607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475607 -235.19256 -235.19256 31.986438 24.333714 22.249926 49.375674 -235.19256 0 1475700 -235.19261 -235.19261 -0.38244277 -0.53854575 0.022631535 -0.63141409 -235.19261 0 1475800 -235.19261 -235.19261 -0.038470231 -0.11984208 -0.12690782 0.13133921 -235.19261 0 1475900 -235.19261 -235.19261 -0.019930024 -0.08335078 -0.030686304 0.054247012 -235.19261 0 1476000 -235.19261 -235.19261 -0.0049380685 -0.015355664 -0.0080582991 0.0085997571 -235.19261 0 1476100 -235.19261 -235.19261 -2.5659213e-05 0.00014212852 0.00010134074 -0.0003204469 -235.19261 0 1476173 -235.19261 -235.19261 0.00020727478 0.0001462568 0.00019182735 0.0002837402 -235.19261 0 Loop time of 0.36644 on 1 procs for 566 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192562272 -235.192608121 -235.192608121 Force two-norm initial, final = 0.12827 8.01914e-07 Force max component initial, final = 0.106097 6.09681e-07 Final line search alpha, max atom move = 1 6.09681e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27734 | 0.27734 | 0.27734 | 0.0 | 75.69 Neigh | 0.021617 | 0.021617 | 0.021617 | 0.0 | 5.90 Comm | 0.02118 | 0.02118 | 0.02118 | 0.0 | 5.78 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.14 Other | | 0.04569 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8420 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8420 Ave neighs/atom = 72.5862 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476173 -235.1926 -235.1926 0.52668967 0.39992507 0.36790004 0.8122439 -235.1926 0 1476200 -235.1926 -235.1926 -0.019607255 -0.05252162 0.027398471 -0.033698615 -235.1926 0 1476300 -235.1926 -235.1926 -0.015493361 -0.018434159 -0.0064668207 -0.021579103 -235.1926 0 1476400 -235.1926 -235.1926 -0.00062949823 -0.00051129632 0.0012887814 -0.0026659798 -235.1926 0 1476500 -235.1926 -235.1926 -0.00041238398 -0.00048388028 -0.00029083796 -0.0004624337 -235.1926 0 1476562 -235.1926 -235.1926 1.8643942e-06 -3.2801792e-07 1.5251126e-06 4.3960878e-06 -235.1926 0 Loop time of 0.138042 on 1 procs for 389 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192604038 -235.19260405 -235.19260405 Force two-norm initial, final = 0.00211127 1.31427e-07 Force max component initial, final = 0.0017454 3.607e-08 Final line search alpha, max atom move = 0.5 1.8035e-08 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11034 | 0.11034 | 0.11034 | 0.0 | 79.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060146 | 0.0060146 | 0.0060146 | 0.0 | 4.36 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.05 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.27 Other | | 0.02124 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 1476562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476562 -235.19279 -235.19279 -31.00965 -23.623588 -21.763447 -47.641915 -235.19279 0 1476600 -235.19283 -235.19283 1.7921753 1.3321143 -0.41212714 4.4565389 -235.19283 0 1476700 -235.19283 -235.19283 0.28923542 0.42462588 0.23862077 0.20445962 -235.19283 0 1476800 -235.19283 -235.19283 0.010278783 0.047932693 -0.034305354 0.017209011 -235.19283 0 1476900 -235.19283 -235.19283 0.013941139 0.03724273 -0.0035038382 0.0080845247 -235.19283 0 1476982 -235.19283 -235.19283 -9.5215919e-05 2.1576077e-05 -0.00022042955 -8.679428e-05 -235.19283 0 Loop time of 0.293126 on 1 procs for 420 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192786974 -235.192829495 -235.192829495 Force two-norm initial, final = 0.124126 2.22588e-06 Force max component initial, final = 0.102376 6.25247e-07 Final line search alpha, max atom move = 0.5 3.12623e-07 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19577 | 0.19577 | 0.19577 | 0.0 | 66.79 Neigh | 0.0082593 | 0.0082593 | 0.0082593 | 0.0 | 2.82 Comm | 0.0076318 | 0.0076318 | 0.0076318 | 0.0 | 2.60 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.14 Other | | 0.081 | | | 27.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476982 -235.19308 -235.19308 -61.106707 -46.584772 -42.986646 -93.748702 -235.19308 0 1477000 -235.19321 -235.19321 0.6301436 -0.51321696 -0.49453113 2.8981789 -235.19321 0 1477100 -235.19324 -235.19324 -0.58370525 -0.56570529 -0.47797611 -0.70743435 -235.19324 0 1477200 -235.19324 -235.19324 0.18188802 0.27962472 0.093009344 0.17302999 -235.19324 0 1477300 -235.19324 -235.19324 -0.088068949 -0.10238707 -0.077721432 -0.084098344 -235.19324 0 1477400 -235.19324 -235.19324 -0.00069742138 -0.0030724577 0.00020880574 0.00077138782 -235.19324 0 1477500 -235.19324 -235.19324 -0.016222283 -0.019067325 -0.0082678313 -0.021331691 -235.19324 0 1477600 -235.19324 -235.19324 -0.00035249534 -0.0030189159 0.0015859723 0.00037545761 -235.19324 0 1477700 -235.19324 -235.19324 -1.0030353e-05 -0.00062278941 -0.00048042359 0.0010731219 -235.19324 0 1477728 -235.19324 -235.19324 0.00010328728 0.00011393115 0.00010924041 8.6690272e-05 -235.19324 0 Loop time of 0.515152 on 1 procs for 746 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193078648 -235.193243231 -235.193243231 Force two-norm initial, final = 0.244423 4.41576e-07 Force max component initial, final = 0.201445 2.44787e-07 Final line search alpha, max atom move = 1 2.44787e-07 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39583 | 0.39583 | 0.39583 | 0.0 | 76.84 Neigh | 0.027748 | 0.027748 | 0.027748 | 0.0 | 5.39 Comm | 0.011945 | 0.011945 | 0.011945 | 0.0 | 2.32 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.13 Other | | 0.07879 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 54 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477728 -235.19312 -235.19312 -92.812846 -72.212029 -66.467166 -139.75934 -235.19312 0 1477800 -235.19348 -235.19348 -0.077587739 0.16642622 -0.18100911 -0.21818032 -235.19348 0 1477900 -235.19349 -235.19349 -0.16282163 0.10702975 -0.29134481 -0.30414982 -235.19349 0 1478000 -235.19349 -235.19349 -0.098809885 -0.074425955 -0.12332529 -0.098678416 -235.19349 0 1478100 -235.19349 -235.19349 0.0006817491 -0.00034645914 -0.00033736266 0.0027290691 -235.19349 0 1478200 -235.19349 -235.19349 0.00028749878 0.00055725189 0.0001423078 0.00016293665 -235.19349 0 1478300 -235.19349 -235.19349 1.0312889e-05 2.7964484e-06 4.4497267e-05 -1.6355047e-05 -235.19349 0 1478400 -235.19349 -235.19349 1.6238848e-06 1.6609392e-06 1.0127855e-06 2.1979298e-06 -235.19349 0 1478500 -235.19349 -235.19349 -9.7532913e-08 -9.8376032e-08 -9.1184133e-08 -1.0303858e-07 -235.19349 0 1478552 -235.19349 -235.19349 -6.277584e-09 -8.8562011e-09 1.5179124e-09 -1.1494463e-08 -235.19349 0 Loop time of 0.623577 on 1 procs for 824 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193123828 -235.193489615 -235.193489615 Force two-norm initial, final = 0.368596 3.57286e-11 Force max component initial, final = 0.300287 2.4698e-11 Final line search alpha, max atom move = 1 2.4698e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49405 | 0.49405 | 0.49405 | 0.0 | 79.23 Neigh | 0.012887 | 0.012887 | 0.012887 | 0.0 | 2.07 Comm | 0.029729 | 0.029729 | 0.029729 | 0.0 | 4.77 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.12 Other | | 0.08601 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 55 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 : 1478552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478552 -235.19516 -235.19516 -176.58248 -152.58032 -98.566885 -278.60024 -235.19516 0 1478600 -235.19622 -235.19622 -37.026727 -32.717314 -33.457089 -44.905776 -235.19622 0 1478700 -235.19705 -235.19705 -8.6970568 -22.113676 -18.947322 14.969828 -235.19705 0 1478800 -235.19735 -235.19735 10.98226 15.685273 14.568436 2.6930709 -235.19735 0 1478900 -235.19749 -235.19749 -10.127007 -8.7641415 -8.9849274 -12.631953 -235.19749 0 1479000 -235.19778 -235.19778 2.4215453 9.9962365 7.1665795 -9.89818 -235.19778 0 1479100 -235.19783 -235.19783 -0.20099944 -0.10755777 -0.071312569 -0.424128 -235.19783 0 1479200 -235.19783 -235.19783 -0.040281734 -0.016515447 -0.16994117 0.065611409 -235.19783 0 1479300 -235.19783 -235.19783 -0.13474474 0.0019757705 -0.43197529 0.025765309 -235.19783 0 1479400 -235.19783 -235.19783 -0.022307839 0.071248627 -0.060688579 -0.077483566 -235.19783 0 1479500 -235.19783 -235.19783 -0.026780542 0.050928191 -0.06644327 -0.064826549 -235.19783 0 1479600 -235.19783 -235.19783 -0.0079175575 -0.0081078406 -0.0076935357 -0.0079512962 -235.19783 0 1479622 -235.19783 -235.19783 -0.001232657 -0.0015542715 -0.0015041759 -0.00063952348 -235.19783 0 Loop time of 1.12463 on 1 procs for 1070 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195163445 -235.197830153 -235.197830153 Force two-norm initial, final = 0.720023 6.11692e-06 Force max component initial, final = 0.59852 3.33852e-06 Final line search alpha, max atom move = 1 3.33852e-06 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58858 | 0.58858 | 0.58858 | 0.0 | 52.34 Neigh | 0.35204 | 0.35204 | 0.35204 | 0.0 | 31.30 Comm | 0.096526 | 0.096526 | 0.096526 | 0.0 | 8.58 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.08 Other | | 0.08639 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 784 Dangerous builds = 688 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479622 -235.2131 -235.2131 -222.68406 -180.73318 -117.81893 -369.50008 -235.2131 0 1479700 -235.21599 -235.21599 -38.659782 -34.687828 -35.33018 -45.961338 -235.21599 0 1479800 -235.21706 -235.21706 -8.6467583 -22.473423 -19.113226 15.646374 -235.21706 0 1479900 -235.21745 -235.21745 13.452095 20.99625 19.118928 0.2411058 -235.21745 0 1480000 -235.2179 -235.2179 1.058124 2.994036 2.580642 -2.4003059 -235.2179 0 1480100 -235.21814 -235.21814 -2.066854 -1.7504148 -2.286013 -2.1641343 -235.21814 0 1480200 -235.21816 -235.21816 0.10855712 0.071083519 0.12117594 0.13341192 -235.21816 0 1480300 -235.21816 -235.21816 -0.30531234 -0.63501285 -0.13864489 -0.14227928 -235.21816 0 1480400 -235.21816 -235.21816 0.023354765 0.026981666 0.024890438 0.018192191 -235.21816 0 1480500 -235.21816 -235.21816 0.00041944237 -0.0049854598 0.001193689 0.0050500978 -235.21816 0 1480600 -235.21816 -235.21816 -0.006367687 -0.0075947154 -0.0056401753 -0.0058681702 -235.21816 0 1480684 -235.21816 -235.21816 2.3520473e-06 -1.1651674e-05 1.3261167e-05 5.4466494e-06 -235.21816 0 Loop time of 0.584946 on 1 procs for 1062 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.213101194 -235.218162561 -235.218162561 Force two-norm initial, final = 0.927387 2.09698e-07 Force max component initial, final = 0.793539 3.67095e-08 Final line search alpha, max atom move = 0.5 1.83547e-08 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28846 | 0.28846 | 0.28846 | 0.0 | 49.31 Neigh | 0.19191 | 0.19191 | 0.19191 | 0.0 | 32.81 Comm | 0.030386 | 0.030386 | 0.030386 | 0.0 | 5.19 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.16 Other | | 0.0731 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 763 Dangerous builds = 664 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480684 -235.24586 -235.24586 -169.50047 -110.104 -105.39759 -292.99982 -235.24586 0 1480700 -235.24776 -235.24776 25.335706 94.272578 42.51297 -60.778429 -235.24776 0 1480800 -235.24822 -235.24822 -1.2474387 -1.3370381 -0.85494512 -1.5503328 -235.24822 0 1480900 -235.24826 -235.24826 0.65837179 0.36845217 0.68466652 0.92199667 -235.24826 0 1481000 -235.24826 -235.24826 -0.038923653 -0.16842189 -0.083955143 0.13560607 -235.24826 0 1481100 -235.24826 -235.24826 0.0027898495 -0.027215842 0.050350498 -0.014765108 -235.24826 0 1481200 -235.24826 -235.24826 2.3722803e-05 0.0010390347 -0.0019397315 0.00097186522 -235.24826 0 1481225 -235.24826 -235.24826 3.89262e-06 0.00016576438 -0.00042092865 0.00026684213 -235.24826 0 Loop time of 0.33745 on 1 procs for 541 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.245862931 -235.248255849 -235.248255849 Force two-norm initial, final = 0.714663 1.13454e-06 Force max component initial, final = 0.628962 9.03309e-07 Final line search alpha, max atom move = 1 9.03309e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22805 | 0.22805 | 0.22805 | 0.0 | 67.58 Neigh | 0.043733 | 0.043733 | 0.043733 | 0.0 | 12.96 Comm | 0.010668 | 0.010668 | 0.010668 | 0.0 | 3.16 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.15 Other | | 0.0544 | | | 16.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 152 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481225 -235.27582 -235.27582 -144.69681 -89.113461 -107.74485 -237.23212 -235.27582 0 1481300 -235.2765 -235.2765 -20.479497 -25.903187 -25.43694 -10.098364 -235.2765 0 1481400 -235.27675 -235.27675 -4.9415392 0.56655313 0.39575819 -15.786929 -235.27675 0 1481500 -235.27684 -235.27684 7.8911321 4.5498798 4.5022385 14.621278 -235.27684 0 1481600 -235.27699 -235.27699 -22.642443 -20.39832 -18.963363 -28.565645 -235.27699 0 1481700 -235.27706 -235.27706 -0.86601918 1.8467488 -2.4412501 -2.0035562 -235.27706 0 1481800 -235.27707 -235.27707 -0.054029624 -0.12198253 -0.14043761 0.10033127 -235.27707 0 1481900 -235.27707 -235.27707 -0.065159073 0.066298008 -0.15011701 -0.11165821 -235.27707 0 1482000 -235.27707 -235.27707 -0.2342899 -0.27355568 -0.22272383 -0.20659019 -235.27707 0 1482100 -235.27707 -235.27707 -0.013402408 0.0017618471 -0.027209275 -0.014759795 -235.27707 0 1482200 -235.27707 -235.27707 -0.017100174 -0.010564221 -0.02626796 -0.014468341 -235.27707 0 1482300 -235.27707 -235.27707 2.7523212e-05 0.0015347203 -0.0008464612 -0.00060568945 -235.27707 0 1482400 -235.27707 -235.27707 5.6182169e-07 1.5228615e-07 2.4387046e-07 1.2893084e-06 -235.27707 0 1482500 -235.27707 -235.27707 1.8268519e-06 1.7542687e-06 -1.4325164e-06 5.1588034e-06 -235.27707 0 1482600 -235.27707 -235.27707 5.1022689e-08 -6.4718894e-08 -6.2499316e-09 2.2403689e-07 -235.27707 0 1482628 -235.27707 -235.27707 -4.4088338e-07 -5.1068595e-07 -5.0375041e-07 -3.0821377e-07 -235.27707 0 Loop time of 0.755283 on 1 procs for 1403 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.275818314 -235.277068781 -235.277068781 Force two-norm initial, final = 0.594229 1.69312e-09 Force max component initial, final = 0.509087 1.09537e-09 Final line search alpha, max atom move = 1 1.09537e-09 Iterations, force evaluations = 1403 2805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43696 | 0.43696 | 0.43696 | 0.0 | 57.85 Neigh | 0.16669 | 0.16669 | 0.16669 | 0.0 | 22.07 Comm | 0.034754 | 0.034754 | 0.034754 | 0.0 | 4.60 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.03 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.15 Other | | 0.1155 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 786 Dangerous builds = 756 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482628 -235.29776 -235.29776 -141.69434 -91.312595 -116.13158 -217.63885 -235.29776 0 1482700 -235.29868 -235.29868 -1.5296649 0.93636595 -15.280137 9.7547761 -235.29868 0 1482800 -235.29872 -235.29872 -0.40532117 0.19500514 -0.2077278 -1.2032409 -235.29872 0 1482900 -235.29872 -235.29872 0.03283791 -0.008878953 0.016146891 0.091245792 -235.29872 0 1483000 -235.29872 -235.29872 -0.075038342 -0.1591453 -0.18295377 0.11698404 -235.29872 0 1483100 -235.29872 -235.29872 0.025003399 0.0083079992 0.029467187 0.03723501 -235.29872 0 1483200 -235.29872 -235.29872 0.0065299027 0.013350449 0.010743033 -0.0045037738 -235.29872 0 1483300 -235.29872 -235.29872 -0.009474644 -0.0050629217 -0.0093132266 -0.014047784 -235.29872 0 1483400 -235.29872 -235.29872 0.0021938506 0.0021938208 0.0022482463 0.0021394848 -235.29872 0 1483416 -235.29872 -235.29872 -2.3965229e-07 1.9515048e-06 -1.3999157e-06 -1.2705459e-06 -235.29872 0 Loop time of 0.269798 on 1 procs for 788 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.29775666 -235.298715936 -235.298715936 Force two-norm initial, final = 0.566571 5.03069e-08 Force max component initial, final = 0.466918 1.44923e-08 Final line search alpha, max atom move = 0.5 7.24613e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2006 | 0.2006 | 0.2006 | 0.0 | 74.35 Neigh | 0.01825 | 0.01825 | 0.01825 | 0.0 | 6.76 Comm | 0.012579 | 0.012579 | 0.012579 | 0.0 | 4.66 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.05 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.24 Other | | 0.03758 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 98 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483416 -235.31145 -235.31145 -149.4859 -99.960363 -122.63541 -225.86192 -235.31145 0 1483500 -235.31259 -235.31259 1.5237828 4.0368407 0.75757234 -0.22306459 -235.31259 0 1483600 -235.31266 -235.31266 -4.7887686 -5.5808211 -4.6969277 -4.088557 -235.31266 0 1483700 -235.31266 -235.31266 0.084414077 0.018794378 0.011432119 0.22301574 -235.31266 0 1483800 -235.31266 -235.31266 -0.037363944 -0.032890403 -0.038593648 -0.04060778 -235.31266 0 1483900 -235.31266 -235.31266 -0.0062059731 -0.017945474 -0.0087620549 0.0080896096 -235.31266 0 1484000 -235.31266 -235.31266 -0.00083496148 -0.003245143 -0.0018526324 0.002592891 -235.31266 0 1484043 -235.31266 -235.31266 5.057927e-05 -8.3596999e-05 0.00013775105 9.7583755e-05 -235.31266 0 Loop time of 0.318973 on 1 procs for 627 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311447788 -235.312657736 -235.312657736 Force two-norm initial, final = 0.593984 9.4294e-07 Force max component initial, final = 0.484435 2.95402e-07 Final line search alpha, max atom move = 1 2.95402e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23068 | 0.23068 | 0.23068 | 0.0 | 72.32 Neigh | 0.026592 | 0.026592 | 0.026592 | 0.0 | 8.34 Comm | 0.011888 | 0.011888 | 0.011888 | 0.0 | 3.73 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.03 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.17 Other | | 0.04917 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 135 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 : 1484043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484043 -235.31972 -235.31972 -150.44517 -97.356755 -116.10511 -237.87364 -235.31972 0 1484100 -235.3206 -235.3206 -26.262245 -32.655168 -33.545836 -12.58573 -235.3206 0 1484200 -235.321 -235.321 -6.8256115 -0.59914284 0.25240538 -20.130097 -235.321 0 1484300 -235.3212 -235.3212 10.2396 6.3745153 5.7931558 18.551129 -235.3212 0 1484400 -235.32148 -235.32148 -18.074667 -25.099247 -23.635777 -5.4889761 -235.32148 0 1484500 -235.32168 -235.32168 -0.59801638 0.089828692 0.2052267 -2.0891045 -235.32168 0 1484600 -235.32169 -235.32169 -0.36463656 -0.63522913 -0.63979486 0.18111432 -235.32169 0 1484700 -235.32169 -235.32169 0.030905606 -0.054329635 0.044485421 0.10256103 -235.32169 0 1484800 -235.32169 -235.32169 0.0001407648 -0.00019674134 -0.0022705361 0.0028895718 -235.32169 0 1484832 -235.32169 -235.32169 -0.0001519909 0.0024887461 -0.00094903111 -0.0019956877 -235.32169 0 Loop time of 0.932068 on 1 procs for 789 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.31971688 -235.321690192 -235.321690192 Force two-norm initial, final = 0.608321 7.16172e-06 Force max component initial, final = 0.510048 5.33342e-06 Final line search alpha, max atom move = 1 5.33342e-06 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39296 | 0.39296 | 0.39296 | 0.0 | 42.16 Neigh | 0.37471 | 0.37471 | 0.37471 | 0.0 | 40.20 Comm | 0.066012 | 0.066012 | 0.066012 | 0.0 | 7.08 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.08 Other | | 0.09747 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 689 Dangerous builds = 604 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484832 -235.32694 -235.32694 -131.63832 -75.029665 -93.273737 -226.61156 -235.32694 0 1484900 -235.32952 -235.32952 -5.5933489 -5.1906693 -5.0256629 -6.5637145 -235.32952 0 1485000 -235.32961 -235.32961 -7.016233 -8.7502312 -9.6690137 -2.6294541 -235.32961 0 1485100 -235.32976 -235.32976 -1.0036318 -1.532911 -0.73303106 -0.74495334 -235.32976 0 1485200 -235.32976 -235.32976 -0.12636942 -0.11416303 -0.14666767 -0.11827756 -235.32976 0 1485300 -235.32976 -235.32976 0.014994295 0.029634517 0.027406142 -0.012057774 -235.32976 0 1485400 -235.32976 -235.32976 0.075601661 0.094991082 0.02308841 0.10872549 -235.32976 0 1485444 -235.32976 -235.32976 0.026605454 0.02283651 0.034303424 0.022676427 -235.32976 0 Loop time of 0.354808 on 1 procs for 612 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 = -235.326935493 -235.329764551 -235.329764551 Force two-norm initial, final = 0.554014 0.00010552 Force max component initial, final = 0.485726 7.34989e-05 Final line search alpha, max atom move = 1 7.34989e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19229 | 0.19229 | 0.19229 | 0.0 | 54.20 Neigh | 0.10356 | 0.10356 | 0.10356 | 0.0 | 29.19 Comm | 0.01869 | 0.01869 | 0.01869 | 0.0 | 5.27 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.18 Other | | 0.03953 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 344 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485444 -235.33755 -235.33755 -112.93169 -65.522232 -80.032224 -193.2406 -235.33755 0 1485500 -235.3402 -235.3402 -3.55754 -4.5559027 -5.2488171 -0.86790011 -235.3402 0 1485600 -235.34037 -235.34037 -3.6740978 -7.0617407 -9.5771279 5.6165753 -235.34037 0 1485700 -235.34038 -235.34038 0.94068899 0.89203249 0.75768394 1.1723505 -235.34038 0 1485800 -235.34038 -235.34038 0.1088536 0.12328063 0.10765505 0.09562511 -235.34038 0 1485900 -235.34038 -235.34038 -0.0017361068 -0.0058133703 -0.0079144214 0.0085194713 -235.34038 0 1486000 -235.34038 -235.34038 -0.0042160299 -0.0020266951 -0.0045674886 -0.0060539059 -235.34038 0 1486060 -235.34038 -235.34038 -3.8172324e-05 0.00014085829 8.4191948e-05 -0.00033956721 -235.34038 0 Loop time of 0.457874 on 1 procs for 616 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33754579 -235.340380932 -235.340380932 Force two-norm initial, final = 0.476529 8.65299e-07 Force max component initial, final = 0.414017 7.27572e-07 Final line search alpha, max atom move = 1 7.27572e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33888 | 0.33888 | 0.33888 | 0.0 | 74.01 Neigh | 0.044046 | 0.044046 | 0.044046 | 0.0 | 9.62 Comm | 0.013946 | 0.013946 | 0.013946 | 0.0 | 3.05 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.13 Other | | 0.06029 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 174 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486060 -235.34662 -235.34662 4.4788813 16.274909 0.71997352 -3.558239 -235.34662 0 1486100 -235.34675 -235.34675 0.97332034 4.4923798 -0.30786788 -1.2645509 -235.34675 0 1486200 -235.34675 -235.34675 -0.0053718215 -0.0076791419 -0.014931377 0.0064950547 -235.34675 0 1486300 -235.34675 -235.34675 -0.0024979231 0.00298418 -0.0064352958 -0.0040426536 -235.34675 0 1486383 -235.34675 -235.34675 0.00057187058 -0.0004668753 0.0023897093 -0.00020722222 -235.34675 0 Loop time of 0.247542 on 1 procs for 323 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.346622419 -235.34675287 -235.34675287 Force two-norm initial, final = 0.0437625 5.24793e-06 Force max component initial, final = 0.0348544 5.11823e-06 Final line search alpha, max atom move = 1 5.11823e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19516 | 0.19516 | 0.19516 | 0.0 | 78.84 Neigh | 0.02938 | 0.02938 | 0.02938 | 0.0 | 11.87 Comm | 0.0060463 | 0.0060463 | 0.0060463 | 0.0 | 2.44 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.02 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.11 Other | | 0.01664 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 54 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 : 1486383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486383 -235.34293 -235.34293 107.508 76.237058 66.14466 180.14229 -235.34293 0 1486400 -235.34387 -235.34387 2.9329494 2.8601426 -2.8004069 8.7391123 -235.34387 0 1486500 -235.34408 -235.34408 -0.95511396 -0.65534071 -1.4342887 -0.77571251 -235.34408 0 1486600 -235.34408 -235.34408 -0.37755638 -0.53565965 -0.43295254 -0.16405695 -235.34408 0 1486700 -235.34408 -235.34408 0.021829226 0.023427421 0.036196587 0.00586367 -235.34408 0 1486800 -235.34408 -235.34408 2.5162551e-05 -0.00029989072 -0.00062253336 0.00099791174 -235.34408 0 1486900 -235.34408 -235.34408 -4.4938917e-05 -2.9731813e-05 -4.1981818e-05 -6.310312e-05 -235.34408 0 1487000 -235.34408 -235.34408 2.457546e-06 2.8437448e-06 3.2915184e-06 1.2373749e-06 -235.34408 0 1487100 -235.34408 -235.34408 -3.221798e-08 -3.3153687e-08 -3.3172551e-08 -3.0327701e-08 -235.34408 0 1487104 -235.34408 -235.34408 3.7363823e-08 2.7180226e-08 3.5892423e-08 4.9018821e-08 -235.34408 0 Loop time of 0.497698 on 1 procs for 721 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.342927935 -235.344079004 -235.344079004 Force two-norm initial, final = 0.445804 1.96166e-10 Force max component initial, final = 0.385786 1.04968e-10 Final line search alpha, max atom move = 1 1.04968e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40646 | 0.40646 | 0.40646 | 0.0 | 81.67 Neigh | 0.03196 | 0.03196 | 0.03196 | 0.0 | 6.42 Comm | 0.011332 | 0.011332 | 0.011332 | 0.0 | 2.28 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.12 Other | | 0.04719 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487104 -235.33517 -235.33517 171.60606 120.16172 101.73193 292.92454 -235.33517 0 1487200 -235.33838 -235.33838 -1.9240636 -9.6669271 -11.622251 15.516987 -235.33838 0 1487300 -235.33847 -235.33847 0.22689591 0.0024450759 -0.047712033 0.72595468 -235.33847 0 1487400 -235.33848 -235.33848 -0.00087254384 0.012245549 0.042907448 -0.057770629 -235.33848 0 1487500 -235.33848 -235.33848 -0.0027345477 -0.058464976 0.15089324 -0.10063191 -235.33848 0 1487600 -235.33848 -235.33848 -0.021347604 0.0044560474 -0.062425377 -0.006073482 -235.33848 0 1487700 -235.33848 -235.33848 -0.034016907 -0.076545715 -0.028398574 0.0028935672 -235.33848 0 1487800 -235.33848 -235.33848 0.032949327 0.04377015 0.023492058 0.031585773 -235.33848 0 1487900 -235.33848 -235.33848 -0.00012227246 0.0018135266 0.010646349 -0.012826693 -235.33848 0 1488000 -235.33848 -235.33848 0.0035530259 0.0039658049 0.0025404059 0.0041528669 -235.33848 0 1488100 -235.33848 -235.33848 -1.5893405e-05 -0.00012142917 -6.95812e-06 8.0707069e-05 -235.33848 0 1488183 -235.33848 -235.33848 2.088178e-06 7.6618284e-06 -1.2546027e-05 1.1148733e-05 -235.33848 0 Loop time of 0.690472 on 1 procs for 1079 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335169705 -235.338475551 -235.338475551 Force two-norm initial, final = 0.720019 3.98085e-08 Force max component initial, final = 0.627489 2.68854e-08 Final line search alpha, max atom move = 1 2.68854e-08 Iterations, force evaluations = 1079 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50722 | 0.50722 | 0.50722 | 0.0 | 73.46 Neigh | 0.076335 | 0.076335 | 0.076335 | 0.0 | 11.06 Comm | 0.036521 | 0.036521 | 0.036521 | 0.0 | 5.29 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.14 Other | | 0.06925 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 216 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488183 -235.3283 -235.3283 158.01627 110.81247 97.871608 265.36472 -235.3283 0 1488200 -235.32984 -235.32984 -19.607586 -20.056305 -20.506745 -18.259708 -235.32984 0 1488300 -235.33031 -235.33031 0.64764966 0.51806016 0.26714351 1.1577453 -235.33031 0 1488400 -235.33034 -235.33034 0.095999873 0.017632109 0.19826371 0.072103798 -235.33034 0 1488500 -235.33034 -235.33034 -0.041264578 -0.13119571 0.017125336 -0.0097233573 -235.33034 0 1488600 -235.33034 -235.33034 0.04843084 -0.03822228 0.13553229 0.047982514 -235.33034 0 1488700 -235.33034 -235.33034 0.039844362 -0.016737326 0.068430313 0.0678401 -235.33034 0 1488800 -235.33034 -235.33034 0.044414838 0.013499983 0.061164406 0.058580124 -235.33034 0 1488900 -235.33034 -235.33034 0.0037249797 0.0042842321 0.0032040237 0.0036866834 -235.33034 0 1489000 -235.33034 -235.33034 1.4571003e-06 4.4355537e-05 -4.193142e-05 1.9471837e-06 -235.33034 0 1489100 -235.33034 -235.33034 5.9542055e-07 1.4587977e-05 1.1548773e-05 -2.4350489e-05 -235.33034 0 1489200 -235.33034 -235.33034 1.1734154e-09 -1.369643e-11 4.9627262e-10 3.03767e-09 -235.33034 0 1489246 -235.33034 -235.33034 -3.1919368e-09 -2.9734515e-09 6.4749894e-09 -1.3077348e-08 -235.33034 0 Loop time of 0.47444 on 1 procs for 1063 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.328301847 -235.330342194 -235.330342194 Force two-norm initial, final = 0.6566 3.5795e-11 Force max component initial, final = 0.568698 2.8024e-11 Final line search alpha, max atom move = 1 2.8024e-11 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36269 | 0.36269 | 0.36269 | 0.0 | 76.45 Neigh | 0.042248 | 0.042248 | 0.042248 | 0.0 | 8.90 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 3.87 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.04 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.18 Other | | 0.05012 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 188 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489246 -235.31415 -235.31415 127.63997 73.875407 93.410246 215.63427 -235.31415 0 1489300 -235.31517 -235.31517 2.989284 4.9749019 7.8383692 -3.8454191 -235.31517 0 1489400 -235.31523 -235.31523 -0.031259555 -0.42838109 0.68271135 -0.34810892 -235.31523 0 1489500 -235.31523 -235.31523 -0.19994497 -0.018160489 -0.55216876 -0.029505671 -235.31523 0 1489600 -235.31523 -235.31523 -0.050652051 -0.0518348 -0.049818203 -0.050303151 -235.31523 0 1489700 -235.31523 -235.31523 0.0010566766 0.0019298833 0.0012943025 -5.4156032e-05 -235.31523 0 1489800 -235.31523 -235.31523 2.636064e-05 0.00078240645 -0.00035803912 -0.00034528541 -235.31523 0 1489820 -235.31523 -235.31523 0.00053899904 0.00043342636 0.000715258 0.00046831275 -235.31523 0 Loop time of 0.451424 on 1 procs for 574 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.314148473 -235.315233041 -235.315233041 Force two-norm initial, final = 0.531864 2.06457e-06 Force max component initial, final = 0.462281 1.53356e-06 Final line search alpha, max atom move = 1 1.53356e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3195 | 0.3195 | 0.3195 | 0.0 | 70.78 Neigh | 0.050292 | 0.050292 | 0.050292 | 0.0 | 11.14 Comm | 0.010845 | 0.010845 | 0.010845 | 0.0 | 2.40 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.12 Other | | 0.07014 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 134 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 : 1489820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489820 -235.29031 -235.29031 105.23312 40.733766 82.262604 192.70298 -235.29031 0 1489900 -235.29101 -235.29101 6.5701717 8.2291677 8.2544772 3.2268703 -235.29101 0 1490000 -235.29105 -235.29105 -3.2618947 -2.3928459 -2.3162622 -5.0765761 -235.29105 0 1490100 -235.29117 -235.29117 0.012071283 0.97354279 -1.7036469 0.76631799 -235.29117 0 1490200 -235.29117 -235.29117 -0.21136068 -0.24888624 -0.43099626 0.045800455 -235.29117 0 1490300 -235.29117 -235.29117 -0.044023402 0.0099078306 -0.12189687 -0.020081163 -235.29117 0 1490400 -235.29117 -235.29117 -0.028651578 0.021521049 -0.088047542 -0.019428239 -235.29117 0 1490500 -235.29117 -235.29117 -0.09807593 -0.19135663 -0.0079633958 -0.094907766 -235.29117 0 1490600 -235.29117 -235.29117 0.00059681892 0.0022762365 0.0043221727 -0.0048079524 -235.29117 0 1490700 -235.29117 -235.29117 9.2035942e-06 7.0410256e-05 -3.5026328e-05 -7.7731456e-06 -235.29117 0 1490793 -235.29117 -235.29117 -6.0283982e-06 -9.1232866e-06 1.9494014e-06 -1.0911309e-05 -235.29117 0 Loop time of 0.807699 on 1 procs for 973 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.290306815 -235.29116947 -235.29116947 Force two-norm initial, final = 0.461423 3.08725e-08 Force max component initial, final = 0.413226 2.33956e-08 Final line search alpha, max atom move = 1 2.33956e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41277 | 0.41277 | 0.41277 | 0.0 | 51.10 Neigh | 0.19662 | 0.19662 | 0.19662 | 0.0 | 24.34 Comm | 0.049639 | 0.049639 | 0.049639 | 0.0 | 6.15 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.10 Other | | 0.1477 | | | 18.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 390 Dangerous builds = 362 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490793 -235.3201 -235.3201 -83.842618 -41.719839 -24.424709 -185.38331 -235.3201 0 1490800 -235.32032 -235.32032 41.798049 63.168176 62.388057 -0.16208654 -235.32032 0 1490900 -235.32102 -235.32102 -14.78517 -13.24403 -13.163701 -17.947778 -235.32102 0 1491000 -235.32113 -235.32113 -2.9913592 -7.0486225 -6.9217549 4.9962999 -235.32113 0 1491100 -235.32123 -235.32123 0.7885669 9.3178421 10.029746 -16.981887 -235.32123 0 1491200 -235.32127 -235.32127 3.1697961 3.0933763 4.3826427 2.0333694 -235.32127 0 1491300 -235.32127 -235.32127 0.17796893 -0.031273021 0.28400873 0.28117108 -235.32127 0 1491400 -235.32127 -235.32127 -0.025986726 0.1132142 -0.15973887 -0.031435517 -235.32127 0 1491500 -235.32127 -235.32127 -0.030536649 -0.03353543 -0.036722747 -0.021351768 -235.32127 0 1491600 -235.32127 -235.32127 -0.0024626128 0.002837909 -0.0095262269 -0.0006995205 -235.32127 0 1491700 -235.32127 -235.32127 -7.0859529e-05 0.00013927171 -0.00011512999 -0.00023672031 -235.32127 0 1491800 -235.32127 -235.32127 -0.00079651966 -0.00020743291 -0.0010833501 -0.001098776 -235.32127 0 1491900 -235.32127 -235.32127 9.7382146e-07 5.0655183e-06 4.2762511e-06 -6.420305e-06 -235.32127 0 1491920 -235.32127 -235.32127 -7.3127143e-07 2.5989768e-06 2.9744443e-06 -7.7672354e-06 -235.32127 0 Loop time of 0.705355 on 1 procs for 1127 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.320101982 -235.321268335 -235.321268335 Force two-norm initial, final = 0.417913 1.89605e-08 Force max component initial, final = 0.397612 1.66625e-08 Final line search alpha, max atom move = 1 1.66625e-08 Iterations, force evaluations = 1127 2253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48841 | 0.48841 | 0.48841 | 0.0 | 69.24 Neigh | 0.12929 | 0.12929 | 0.12929 | 0.0 | 18.33 Comm | 0.028024 | 0.028024 | 0.028024 | 0.0 | 3.97 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.03 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.14 Other | | 0.05843 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 633 Dangerous builds = 600 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491920 -235.29114 -235.29114 82.715086 2.8409394 65.976829 179.32749 -235.29114 0 1492000 -235.29184 -235.29184 -3.1420958 -9.3647066 -8.094495 8.0329141 -235.29184 0 1492100 -235.2919 -235.2919 5.3781139 8.0738091 7.5052489 0.5552838 -235.2919 0 1492200 -235.292 -235.292 0.486627 -3.2998871 1.8250119 2.9347562 -235.292 0 1492300 -235.29201 -235.29201 0.051916051 -0.073563094 0.11970777 0.10960348 -235.29201 0 1492400 -235.29201 -235.29201 0.024250639 0.023985859 0.014354829 0.03441123 -235.29201 0 1492500 -235.29201 -235.29201 -0.00019168502 -0.00066319179 -0.00059742557 0.00068556232 -235.29201 0 1492600 -235.29201 -235.29201 2.1685552e-06 -8.4732816e-06 6.0926473e-05 -4.5947526e-05 -235.29201 0 1492632 -235.29201 -235.29201 -7.7167189e-08 3.5338685e-06 -4.1455864e-06 3.8021631e-07 -235.29201 0 Loop time of 0.39764 on 1 procs for 712 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.291144524 -235.292011113 -235.292011113 Force two-norm initial, final = 0.414911 6.70723e-08 Force max component initial, final = 0.384565 1.57672e-08 Final line search alpha, max atom move = 0.5 7.88362e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21484 | 0.21484 | 0.21484 | 0.0 | 54.03 Neigh | 0.11331 | 0.11331 | 0.11331 | 0.0 | 28.50 Comm | 0.018082 | 0.018082 | 0.018082 | 0.0 | 4.55 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.14 Other | | 0.05075 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 429 Dangerous builds = 381 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492632 -235.25951 -235.25951 105.66983 33.520473 59.909472 223.57954 -235.25951 0 1492700 -235.26108 -235.26108 0.64431501 6.9984058 4.2931361 -9.3585969 -235.26108 0 1492800 -235.26112 -235.26112 -0.028113537 -0.0030728448 0.029273148 -0.11054092 -235.26112 0 1492900 -235.26112 -235.26112 0.075147795 0.12294846 -0.042747118 0.14524204 -235.26112 0 1493000 -235.26112 -235.26112 -0.33076538 -0.71617988 0.34091408 -0.61703034 -235.26112 0 1493100 -235.26112 -235.26112 0.025264161 -0.083963747 0.061356211 0.098400019 -235.26112 0 1493200 -235.26112 -235.26112 -0.058062274 -0.04714166 -0.057531216 -0.069513947 -235.26112 0 1493300 -235.26112 -235.26112 0.01185554 0.01702896 0.0052076381 0.013330023 -235.26112 0 1493400 -235.26112 -235.26112 -1.2313195e-06 0.00022740111 4.649783e-06 -0.00023574485 -235.26112 0 1493407 -235.26112 -235.26112 7.3057821e-08 -2.2291521e-05 5.0706173e-06 1.7440077e-05 -235.26112 0 Loop time of 0.312065 on 1 procs for 775 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.259512746 -235.261124183 -235.261124183 Force two-norm initial, final = 0.509582 3.08062e-07 Force max component initial, final = 0.479533 7.34101e-08 Final line search alpha, max atom move = 0.5 3.67051e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2194 | 0.2194 | 0.2194 | 0.0 | 70.31 Neigh | 0.025529 | 0.025529 | 0.025529 | 0.0 | 8.18 Comm | 0.026167 | 0.026167 | 0.026167 | 0.0 | 8.39 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.04 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.22 Other | | 0.04014 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8443 ave 8443 max 8443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8443 Ave neighs/atom = 72.7845 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493407 -235.23607 -235.23607 140.33335 97.756482 48.591429 274.65213 -235.23607 0 1493500 -235.23915 -235.23915 0.71803997 0.41346336 1.5108038 0.22985276 -235.23915 0 1493600 -235.23917 -235.23917 0.055850907 0.040898949 0.15607745 -0.029423676 -235.23917 0 1493700 -235.23917 -235.23917 0.014836119 0.051551867 -0.0028141971 -0.0042293123 -235.23917 0 1493771 -235.23917 -235.23917 -0.022482564 -0.020003121 -0.032409117 -0.015035455 -235.23917 0 Loop time of 0.249463 on 1 procs for 364 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.236066593 -235.2391723 -235.2391723 Force two-norm initial, final = 0.64523 9.47886e-05 Force max component initial, final = 0.589192 6.95767e-05 Final line search alpha, max atom move = 1 6.95767e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16425 | 0.16425 | 0.16425 | 0.0 | 65.84 Neigh | 0.030238 | 0.030238 | 0.030238 | 0.0 | 12.12 Comm | 0.0073419 | 0.0073419 | 0.0073419 | 0.0 | 2.94 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.13 Other | | 0.04726 | | | 18.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 106 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 : 1493771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493771 -235.23068 -235.23068 126.35079 115.15846 31.041973 232.85194 -235.23068 0 1493800 -235.23276 -235.23276 0.53878622 0.16844228 2.0411973 -0.59328088 -235.23276 0 1493900 -235.23289 -235.23289 0.74570664 2.898273 0.17857568 -0.83972871 -235.23289 0 1494000 -235.23289 -235.23289 -0.13990302 0.23531629 -1.6276632 0.97263789 -235.23289 0 1494100 -235.23289 -235.23289 -0.12175243 0.041500751 -0.12398315 -0.28277489 -235.23289 0 1494200 -235.23289 -235.23289 0.0024087278 0.0074993895 -0.0044439958 0.0041707897 -235.23289 0 1494300 -235.23289 -235.23289 0.0012207924 0.012871669 -0.00034778401 -0.0088615078 -235.23289 0 1494400 -235.23289 -235.23289 0.00060574105 0.012533036 -0.0033697702 -0.0073460429 -235.23289 0 1494494 -235.23289 -235.23289 -0.00011755131 -0.00024582966 -7.4063069e-05 -3.2761192e-05 -235.23289 0 Loop time of 0.271872 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.230681523 -235.232894962 -235.232894962 Force two-norm initial, final = 0.570927 3.05383e-06 Force max component initial, final = 0.49967 6.47812e-07 Final line search alpha, max atom move = 0.5 3.23906e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18904 | 0.18904 | 0.18904 | 0.0 | 69.53 Neigh | 0.031459 | 0.031459 | 0.031459 | 0.0 | 11.57 Comm | 0.013386 | 0.013386 | 0.013386 | 0.0 | 4.92 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.23 Other | | 0.03726 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 138 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494494 -235.23194 -235.23194 26.543493 12.248082 11.987507 55.39489 -235.23194 0 1494500 -235.23201 -235.23201 -7.0767868 -5.7711003 -9.9179559 -5.5413043 -235.23201 0 1494600 -235.23203 -235.23203 -0.21638204 -0.29957119 -0.23859352 -0.11098142 -235.23203 0 1494700 -235.23203 -235.23203 -0.19836627 -0.24416087 -0.13514889 -0.21578905 -235.23203 0 1494800 -235.23203 -235.23203 -0.006280732 -0.030891505 -0.016030021 0.02807933 -235.23203 0 1494900 -235.23203 -235.23203 -0.0005875094 -0.00046302091 -0.0050708015 0.0037712942 -235.23203 0 1495000 -235.23203 -235.23203 -0.00011872221 -0.00025258836 0.00011707172 -0.00022064998 -235.23203 0 1495100 -235.23203 -235.23203 -3.5341126e-05 -0.0002609253 0.00017811137 -2.3209444e-05 -235.23203 0 1495200 -235.23203 -235.23203 6.055101e-05 6.1161094e-05 6.036325e-05 6.0128687e-05 -235.23203 0 1495212 -235.23203 -235.23203 1.2501828e-07 3.9611427e-06 -3.1035605e-06 -4.8252731e-07 -235.23203 0 Loop time of 0.219435 on 1 procs for 718 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.231936981 -235.23203013 -235.23203013 Force two-norm initial, final = 0.126195 2.06599e-08 Force max component initial, final = 0.118898 8.50271e-09 Final line search alpha, max atom move = 0.5 4.25136e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16882 | 0.16882 | 0.16882 | 0.0 | 76.93 Neigh | 0.0086644 | 0.0086644 | 0.0086644 | 0.0 | 3.95 Comm | 0.0099406 | 0.0099406 | 0.0099406 | 0.0 | 4.53 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.06 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.26 Other | | 0.03131 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 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 : 1495212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495212 -235.23174 -235.23174 8.3839615 3.612557 4.0016277 17.5377 -235.23174 0 1495300 -235.23175 -235.23175 0.088965722 0.039228383 0.045208304 0.18246048 -235.23175 0 1495400 -235.23175 -235.23175 -0.024366293 -0.015405283 -0.072876879 0.015183283 -235.23175 0 1495500 -235.23175 -235.23175 -0.020605511 -0.012488997 -0.014055741 -0.035271794 -235.23175 0 1495600 -235.23175 -235.23175 0.018023893 0.017895204 0.018621289 0.017555187 -235.23175 0 1495700 -235.23175 -235.23175 -0.0012867413 -0.00090660994 -0.0011551743 -0.0017984398 -235.23175 0 1495800 -235.23175 -235.23175 4.5789832e-07 3.479714e-06 5.4799707e-07 -2.6540161e-06 -235.23175 0 1495900 -235.23175 -235.23175 -9.0152389e-08 -7.855472e-08 -8.0714452e-08 -1.1118799e-07 -235.23175 0 1496000 -235.23175 -235.23175 -8.0712298e-08 -7.6856891e-08 -9.1783877e-08 -7.3496125e-08 -235.23175 0 1496033 -235.23175 -235.23175 2.6135824e-08 3.5111203e-08 3.2781499e-08 1.0514769e-08 -235.23175 0 Loop time of 0.279835 on 1 procs for 821 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 = -235.231737277 -235.231746444 -235.231746444 Force two-norm initial, final = 0.0399151 1.05712e-10 Force max component initial, final = 0.037644 7.53667e-11 Final line search alpha, max atom move = 1 7.53667e-11 Iterations, force evaluations = 821 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22218 | 0.22218 | 0.22218 | 0.0 | 79.40 Neigh | 0.0027337 | 0.0027337 | 0.0027337 | 0.0 | 0.98 Comm | 0.012141 | 0.012141 | 0.012141 | 0.0 | 4.34 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.05 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.25 Other | | 0.04195 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 14 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 : 1496033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496033 -235.23204 -235.23204 -8.7502364 -3.7828662 -4.1221033 -18.34574 -235.23204 0 1496100 -235.23205 -235.23205 -0.33075139 0.010595128 -0.50275432 -0.50009499 -235.23205 0 1496200 -235.23205 -235.23205 0.018532214 -0.042090811 0.044100137 0.053587316 -235.23205 0 1496300 -235.23205 -235.23205 0.018148366 -0.052570017 0.1131493 -0.0061341869 -235.23205 0 1496400 -235.23205 -235.23205 0.021660284 0.022662891 0.022368822 0.019949138 -235.23205 0 1496500 -235.23205 -235.23205 0.00061819376 0.00059560972 -5.6364851e-05 0.0013153364 -235.23205 0 1496600 -235.23205 -235.23205 6.4518454e-06 1.0058666e-05 4.1572292e-06 5.1396413e-06 -235.23205 0 1496700 -235.23205 -235.23205 -1.8221489e-08 1.2304975e-07 -7.5643535e-08 -1.0207068e-07 -235.23205 0 1496800 -235.23205 -235.23205 -2.3027616e-09 -1.4371415e-08 -1.3402714e-08 2.0865844e-08 -235.23205 0 1496815 -235.23205 -235.23205 -3.0403842e-09 -1.7336561e-08 -1.8802507e-09 1.0095659e-08 -235.23205 0 Loop time of 0.260049 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 = -235.232037172 -235.23204734 -235.23204734 Force two-norm initial, final = 0.0417237 6.76049e-11 Force max component initial, final = 0.0393789 3.72117e-11 Final line search alpha, max atom move = 1 3.72117e-11 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20612 | 0.20612 | 0.20612 | 0.0 | 79.26 Neigh | 0.0032792 | 0.0032792 | 0.0032792 | 0.0 | 1.26 Comm | 0.011168 | 0.011168 | 0.011168 | 0.0 | 4.29 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.06 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.25 Other | | 0.03866 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 18 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 : 1496815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496815 -235.23284 -235.23284 -25.468713 -11.608617 -11.157732 -53.639792 -235.23284 0 1496900 -235.23291 -235.23291 4.554602 6.1151826 6.2434603 1.3051632 -235.23291 0 1497000 -235.23293 -235.23293 0.16580301 -1.6148251 0.4961763 1.6160578 -235.23293 0 1497100 -235.23293 -235.23293 -0.1101061 -0.061393331 -0.17794316 -0.09098182 -235.23293 0 1497200 -235.23293 -235.23293 -0.067646442 -0.10955436 0.046395964 -0.13978093 -235.23293 0 1497300 -235.23293 -235.23293 -0.032337531 0.015035958 -0.046786234 -0.065262319 -235.23293 0 1497400 -235.23293 -235.23293 -0.013120311 -0.004394991 -0.014683151 -0.020282792 -235.23293 0 1497500 -235.23293 -235.23293 -0.029487614 -0.074531698 0.0043982372 -0.018329381 -235.23293 0 1497600 -235.23293 -235.23293 0.0013385434 -0.0019981041 0.00016416729 0.005849567 -235.23293 0 1497613 -235.23293 -235.23293 -0.0003520998 0.00038224288 0.0040889907 -0.0055275329 -235.23293 0 Loop time of 0.45938 on 1 procs for 798 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.232840621 -235.232934433 -235.232934433 Force two-norm initial, final = 0.121858 1.5777e-05 Force max component initial, final = 0.115136 1.18654e-05 Final line search alpha, max atom move = 1 1.18654e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34736 | 0.34736 | 0.34736 | 0.0 | 75.62 Neigh | 0.053729 | 0.053729 | 0.053729 | 0.0 | 11.70 Comm | 0.016443 | 0.016443 | 0.016443 | 0.0 | 3.58 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.15 Other | | 0.04103 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 240 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497613 -235.23766 -235.23766 -103.60105 -95.03282 -22.189728 -193.58059 -235.23766 0 1497700 -235.23955 -235.23955 -11.206493 -12.534892 -15.81686 -5.2677276 -235.23955 0 1497800 -235.23958 -235.23958 -0.59270912 -0.39278442 -0.67509604 -0.71024689 -235.23958 0 1497900 -235.23958 -235.23958 -0.044141741 0.064631696 -0.17965231 -0.017404608 -235.23958 0 1498000 -235.23958 -235.23958 -0.011510193 0.015755816 -0.0066882529 -0.043598141 -235.23958 0 1498100 -235.23958 -235.23958 -0.00077826882 -0.0013573691 -0.0021391004 0.001161663 -235.23958 0 1498200 -235.23958 -235.23958 -0.00015733053 -7.2949138e-05 -0.00014905012 -0.00024999233 -235.23958 0 1498237 -235.23958 -235.23958 0.00023077581 0.0019913382 -0.0011023608 -0.00019664991 -235.23958 0 Loop time of 0.256595 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 = -235.237661914 -235.239583293 -235.239583293 Force two-norm initial, final = 0.47292 4.94458e-06 Force max component initial, final = 0.415495 4.2746e-06 Final line search alpha, max atom move = 1 4.2746e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18532 | 0.18532 | 0.18532 | 0.0 | 72.22 Neigh | 0.021666 | 0.021666 | 0.021666 | 0.0 | 8.44 Comm | 0.012126 | 0.012126 | 0.012126 | 0.0 | 4.73 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.05 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.24 Other | | 0.03676 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1498237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498237 -235.25877 -235.25877 -136.51906 -107.5839 -35.674996 -266.29828 -235.25877 0 1498300 -235.2616 -235.2616 3.5221875 7.2666802 6.2293231 -2.9294406 -235.2616 0 1498400 -235.26192 -235.26192 -11.521411 -3.8376751 -9.8103157 -20.916242 -235.26192 0 1498500 -235.26194 -235.26194 -0.10895367 1.7927723 -2.0117714 -0.10786186 -235.26194 0 1498600 -235.26194 -235.26194 -0.032269721 -0.037512918 -0.024007066 -0.03528918 -235.26194 0 1498700 -235.26194 -235.26194 0.029033432 0.025834261 0.01506972 0.046196314 -235.26194 0 1498800 -235.26194 -235.26194 0.014195846 0.020078871 0.010641472 0.011867195 -235.26194 0 1498845 -235.26194 -235.26194 -0.0054556499 0.00032806979 -0.0064834499 -0.01021157 -235.26194 0 Loop time of 0.367981 on 1 procs for 608 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.25876766 -235.261942648 -235.261942648 Force two-norm initial, final = 0.631719 3.66001e-05 Force max component initial, final = 0.571436 2.19153e-05 Final line search alpha, max atom move = 1 2.19153e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17985 | 0.17985 | 0.17985 | 0.0 | 48.87 Neigh | 0.11933 | 0.11933 | 0.11933 | 0.0 | 32.43 Comm | 0.013986 | 0.013986 | 0.013986 | 0.0 | 3.80 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.13 Other | | 0.05422 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 284 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498845 -235.29131 -235.29131 -102.28579 -40.780369 -48.99767 -217.07932 -235.29131 0 1498900 -235.29231 -235.29231 17.449151 26.072526 24.344557 1.9303692 -235.29231 0 1499000 -235.29268 -235.29268 -11.657518 -9.4119216 -9.7290071 -15.831626 -235.29268 0 1499100 -235.29276 -235.29276 -3.6194138 -7.4994175 -6.7529856 3.3941617 -235.29276 0 1499200 -235.29285 -235.29285 23.251157 28.461786 27.338076 13.95361 -235.29285 0 1499300 -235.29292 -235.29292 -0.40678065 -0.24699729 -0.31728385 -0.65606082 -235.29292 0 1499400 -235.29292 -235.29292 -0.17452959 -0.13594358 -0.15936909 -0.2282761 -235.29292 0 1499500 -235.29292 -235.29292 0.011049592 -0.10764648 0.069971408 0.070823843 -235.29292 0 1499600 -235.29292 -235.29292 -0.01475395 0.0060224219 -0.020107819 -0.030176455 -235.29292 0 1499700 -235.29292 -235.29292 -0.0024405955 0.0043091853 -0.00083237708 -0.010798595 -235.29292 0 1499800 -235.29292 -235.29292 -0.0062742726 -0.007362238 -0.0078511718 -0.0036094081 -235.29292 0 1499817 -235.29292 -235.29292 0.00042508336 -0.00024971507 -0.00049550292 0.0020204681 -235.29292 0 Loop time of 0.53529 on 1 procs for 972 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.291310884 -235.292919262 -235.292919262 Force two-norm initial, final = 0.4931 4.57095e-06 Force max component initial, final = 0.465682 4.33512e-06 Final line search alpha, max atom move = 1 4.33512e-06 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31629 | 0.31629 | 0.31629 | 0.0 | 59.09 Neigh | 0.14388 | 0.14388 | 0.14388 | 0.0 | 26.88 Comm | 0.026522 | 0.026522 | 0.026522 | 0.0 | 4.95 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.14 Other | | 0.04766 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 674 Dangerous builds = 610 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499817 -235.32119 -235.32119 -79.949718 -8.877388 -60.225854 -170.74591 -235.32119 0 1499900 -235.32186 -235.32186 -9.2846225 -11.693006 -11.571391 -4.5894706 -235.32186 0 1500000 -235.32192 -235.32192 -5.0512699 -2.9001425 -2.8923368 -9.3613304 -235.32192 0 1500100 -235.32201 -235.32201 -1.4753635 -1.2959743 -1.3492305 -1.7808858 -235.32201 0 1500200 -235.32202 -235.32202 0.080243871 0.0084807881 -0.079130935 0.31138176 -235.32202 0 1500300 -235.32202 -235.32202 0.046443726 0.012596072 0.0056206863 0.12111442 -235.32202 0 1500400 -235.32202 -235.32202 0.061465848 0.042898369 0.036540737 0.10495844 -235.32202 0 1500500 -235.32202 -235.32202 0.0068757709 0.0042940181 0.0027411966 0.013592098 -235.32202 0 1500600 -235.32202 -235.32202 0.004798529 0.0038363506 0.0058724538 0.0046867827 -235.32202 0 1500700 -235.32202 -235.32202 2.9928079e-06 -7.9923545e-05 1.2183385e-06 8.768363e-05 -235.32202 0 1500800 -235.32202 -235.32202 3.8022279e-07 -5.6719601e-08 6.9815223e-08 1.1275728e-06 -235.32202 0 1500900 -235.32202 -235.32202 -3.0103427e-09 -1.5898335e-09 6.6169547e-09 -1.4058149e-08 -235.32202 0 1500985 -235.32202 -235.32202 2.2026194e-09 -4.7737563e-10 -1.3694886e-09 8.4547223e-09 -235.32202 0 Loop time of 0.604173 on 1 procs for 1168 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321186328 -235.322016738 -235.322016738 Force two-norm initial, final = 0.393489 1.9147e-11 Force max component initial, final = 0.366214 1.81369e-11 Final line search alpha, max atom move = 1 1.81369e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37078 | 0.37078 | 0.37078 | 0.0 | 61.37 Neigh | 0.11553 | 0.11553 | 0.11553 | 0.0 | 19.12 Comm | 0.024479 | 0.024479 | 0.024479 | 0.0 | 4.05 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.16 Other | | 0.09226 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 446 Dangerous builds = 409 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500985 -235.34199 -235.34199 -101.92095 -39.816178 -85.983271 -179.9634 -235.34199 0 1501000 -235.3426 -235.3426 -2.5095445 2.5715281 8.1766933 -18.276855 -235.3426 0 1501100 -235.3427 -235.3427 -1.0728054 -3.6434468 -4.0469562 4.4719869 -235.3427 0 1501200 -235.34281 -235.34281 0.12530101 -0.72450026 1.3716018 -0.27119849 -235.34281 0 1501300 -235.34281 -235.34281 -0.05325248 -0.058082205 -0.021117187 -0.080558048 -235.34281 0 1501400 -235.34281 -235.34281 -0.06436521 -0.070461602 -0.052454371 -0.070179656 -235.34281 0 1501500 -235.34281 -235.34281 0.026067467 0.021744816 0.039527505 0.016930079 -235.34281 0 1501600 -235.34281 -235.34281 0.010015341 0.0084598569 0.0058144495 0.015771717 -235.34281 0 1501700 -235.34281 -235.34281 0.00090643577 0.0099009411 -0.005236003 -0.0019456307 -235.34281 0 1501771 -235.34281 -235.34281 -1.9863588e-06 -1.9160912e-05 2.8718906e-05 -1.551707e-05 -235.34281 0 Loop time of 0.682161 on 1 procs for 786 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.341993767 -235.342808486 -235.342808486 Force two-norm initial, final = 0.439519 3.00883e-07 Force max component initial, final = 0.385927 6.99951e-08 Final line search alpha, max atom move = 0.5 3.49975e-08 Iterations, force evaluations = 786 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4362 | 0.4362 | 0.4362 | 0.0 | 63.94 Neigh | 0.13767 | 0.13767 | 0.13767 | 0.0 | 20.18 Comm | 0.016965 | 0.016965 | 0.016965 | 0.0 | 2.49 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.11 Other | | 0.09045 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 270 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501771 -235.3534 -235.3534 -128.50487 -77.849043 -98.203738 -209.46182 -235.3534 0 1501800 -235.35378 -235.35378 31.564095 22.789887 20.336069 51.56633 -235.35378 0 1501900 -235.35424 -235.35424 -12.757017 -16.085736 -16.888791 -5.2965255 -235.35424 0 1502000 -235.35438 -235.35438 -4.5129465 -0.001843874 1.2782825 -14.815278 -235.35438 0 1502100 -235.35445 -235.35445 3.8970537 1.8102535 1.1651811 8.7157265 -235.35445 0 1502200 -235.35462 -235.35462 -0.7479249 -0.39409469 -0.82213143 -1.0275486 -235.35462 0 1502300 -235.35463 -235.35463 -0.19711497 -0.094978199 -0.32113218 -0.17523454 -235.35463 0 1502400 -235.35463 -235.35463 -0.17854667 -0.26840126 -0.10620184 -0.16103692 -235.35463 0 1502500 -235.35463 -235.35463 -0.0016511776 0.0045666464 0.00023987862 -0.0097600577 -235.35463 0 1502533 -235.35463 -235.35463 -0.014689437 0.00076927296 -0.02254642 -0.022291164 -235.35463 0 Loop time of 0.545285 on 1 procs for 762 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353399299 -235.35463447 -235.35463447 Force two-norm initial, final = 0.526929 8.16258e-05 Force max component initial, final = 0.449095 4.83343e-05 Final line search alpha, max atom move = 1 4.83343e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23608 | 0.23608 | 0.23608 | 0.0 | 43.29 Neigh | 0.2326 | 0.2326 | 0.2326 | 0.0 | 42.66 Comm | 0.038684 | 0.038684 | 0.038684 | 0.0 | 7.09 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.12 Other | | 0.03711 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 667 Dangerous builds = 598 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502533 -235.35876 -235.35876 -157.86848 -110.39879 -110.94987 -252.25678 -235.35876 0 1502600 -235.35991 -235.35991 -10.806878 0.39310411 4.1730011 -36.986738 -235.35991 0 1502700 -235.36052 -235.36052 11.075082 5.7635537 3.7162373 23.745455 -235.36052 0 1502800 -235.36075 -235.36075 -10.471934 -13.023281 -13.930379 -4.4621412 -235.36075 0 1502900 -235.36102 -235.36102 17.711909 24.673467 28.451212 0.011047279 -235.36102 0 1503000 -235.36118 -235.36118 2.9150098 -0.19196858 3.2450434 5.6919546 -235.36118 0 1503100 -235.3612 -235.3612 -0.28554479 -0.35139443 -0.24157619 -0.26366376 -235.3612 0 1503200 -235.3612 -235.3612 -0.12237129 -0.020835205 -0.25926646 -0.087012214 -235.3612 0 1503300 -235.3612 -235.3612 -0.0079779885 0.0030467608 -0.014106859 -0.012873867 -235.3612 0 1503400 -235.3612 -235.3612 -0.007089 -0.012349777 0.012019533 -0.020936756 -235.3612 0 1503500 -235.3612 -235.3612 -0.0047852597 -0.021888576 0.0023145329 0.0052182644 -235.3612 0 1503527 -235.3612 -235.3612 0.007203582 0.0072591395 -0.00068471307 0.015036319 -235.3612 0 Loop time of 0.703679 on 1 procs for 994 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.35876049 -235.361200405 -235.361200405 Force two-norm initial, final = 0.641609 4.38549e-05 Force max component initial, final = 0.540696 3.22314e-05 Final line search alpha, max atom move = 1 3.22314e-05 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43648 | 0.43648 | 0.43648 | 0.0 | 62.03 Neigh | 0.15536 | 0.15536 | 0.15536 | 0.0 | 22.08 Comm | 0.045227 | 0.045227 | 0.045227 | 0.0 | 6.43 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.13 Other | | 0.06555 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 718 Dangerous builds = 627 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503527 -235.36333 -235.36333 -150.63199 -103.84992 -96.912817 -251.13324 -235.36333 0 1503600 -235.36484 -235.36484 -13.416187 -0.94179237 5.4724914 -44.779259 -235.36484 0 1503700 -235.36548 -235.36548 10.603023 5.6843016 2.8094921 23.315276 -235.36548 0 1503800 -235.36569 -235.36569 -9.1232513 -11.214414 -12.452517 -3.702823 -235.36569 0 1503900 -235.36593 -235.36593 6.8835531 8.1004104 8.8855834 3.6646653 -235.36593 0 1504000 -235.36602 -235.36602 -0.40266378 -1.0902172 -1.5535722 1.4357981 -235.36602 0 1504100 -235.36611 -235.36611 -0.05976666 2.3657912 -0.84227363 -1.7028175 -235.36611 0 1504200 -235.36613 -235.36613 0.19649698 0.27137376 0.27465899 0.043458197 -235.36613 0 1504300 -235.36613 -235.36613 0.054460119 0.057635052 0.028442091 0.077303214 -235.36613 0 1504400 -235.36613 -235.36613 0.0057834742 0.0042582681 0.0072161898 0.0058759647 -235.36613 0 1504500 -235.36613 -235.36613 0.0044227276 -0.00030374505 0.015621111 -0.0020491834 -235.36613 0 1504600 -235.36613 -235.36613 0.074045485 0.078319178 0.083852392 0.059964886 -235.36613 0 1504700 -235.36613 -235.36613 0.00074490236 0.00094557316 0.0006018363 0.00068729761 -235.36613 0 1504800 -235.36613 -235.36613 3.9608619e-08 -4.0430786e-07 3.8282103e-07 1.4031269e-07 -235.36613 0 1504878 -235.36613 -235.36613 2.7539495e-08 9.6640429e-09 4.3352405e-08 2.9602039e-08 -235.36613 0 Loop time of 0.648511 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 = -235.363328747 -235.366128042 -235.366128042 Force two-norm initial, final = 0.624658 1.14765e-10 Force max component initial, final = 0.538077 9.28574e-11 Final line search alpha, max atom move = 1 9.28574e-11 Iterations, force evaluations = 1351 2701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35291 | 0.35291 | 0.35291 | 0.0 | 54.42 Neigh | 0.19077 | 0.19077 | 0.19077 | 0.0 | 29.42 Comm | 0.036221 | 0.036221 | 0.036221 | 0.0 | 5.59 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.17 Other | | 0.06726 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 884 Dangerous builds = 777 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504878 -235.36346 -235.36346 -82.790994 -53.339 -65.699435 -129.33455 -235.36346 0 1504900 -235.3636 -235.3636 -6.838446 -15.165999 -21.819673 16.470334 -235.3636 0 1505000 -235.36382 -235.36382 7.6418265 9.8224166 11.736908 1.3661549 -235.36382 0 1505100 -235.36388 -235.36388 -4.5392084 -4.23446 -3.9844174 -5.3987477 -235.36388 0 1505200 -235.36397 -235.36397 0.73763505 0.77642323 1.1091666 0.32731536 -235.36397 0 1505300 -235.36398 -235.36398 -0.086973459 -0.16301438 -0.14269762 0.044791618 -235.36398 0 1505400 -235.36398 -235.36398 -0.02121532 -0.10964409 0.038467924 0.0075302057 -235.36398 0 1505500 -235.36398 -235.36398 -0.010516311 -0.025209894 0.014154035 -0.020493075 -235.36398 0 1505600 -235.36398 -235.36398 -0.0015604713 -0.01351203 -0.0020367484 0.010867365 -235.36398 0 1505700 -235.36398 -235.36398 -0.0035149311 -0.0038816772 -0.0043248617 -0.0023382543 -235.36398 0 1505800 -235.36398 -235.36398 -0.00058723196 0.010331384 -0.00012162746 -0.011971452 -235.36398 0 1505900 -235.36398 -235.36398 0.0025018581 0.0010258612 0.0050145589 0.0014651542 -235.36398 0 1505953 -235.36398 -235.36398 -2.8906181e-06 4.5816439e-06 1.1831897e-05 -2.5085395e-05 -235.36398 0 Loop time of 0.484273 on 1 procs for 1075 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 = -235.363461587 -235.363979253 -235.363979253 Force two-norm initial, final = 0.333256 6.64565e-07 Force max component initial, final = 0.277007 1.64056e-07 Final line search alpha, max atom move = 0.5 8.20281e-08 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29208 | 0.29208 | 0.29208 | 0.0 | 60.31 Neigh | 0.10881 | 0.10881 | 0.10881 | 0.0 | 22.47 Comm | 0.025796 | 0.025796 | 0.025796 | 0.0 | 5.33 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.04 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.18 Other | | 0.05652 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 482 Dangerous builds = 419 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505953 -235.34869 -235.34869 9.5719218 -3.9356218 -14.233774 46.885161 -235.34869 0 1506000 -235.34902 -235.34902 6.1070726 7.1965209 7.7769286 3.3477684 -235.34902 0 1506100 -235.34903 -235.34903 -0.26753698 -0.35947888 -0.23362386 -0.2095082 -235.34903 0 1506200 -235.34903 -235.34903 -0.0070859196 0.0092951612 0.0078605256 -0.038413446 -235.34903 0 1506300 -235.34903 -235.34903 0.1354172 0.11216328 0.12777874 0.16630959 -235.34903 0 1506400 -235.34903 -235.34903 -0.014160451 -0.011586188 -0.0082401927 -0.022654972 -235.34903 0 1506417 -235.34903 -235.34903 -0.011060091 -0.014602037 -0.0092336631 -0.0093445739 -235.34903 0 Loop time of 0.294343 on 1 procs for 464 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.348687625 -235.349031489 -235.349031489 Force two-norm initial, final = 0.112772 4.22435e-05 Force max component initial, final = 0.100399 3.12726e-05 Final line search alpha, max atom move = 1 3.12726e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24181 | 0.24181 | 0.24181 | 0.0 | 82.15 Neigh | 0.015866 | 0.015866 | 0.015866 | 0.0 | 5.39 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 4.12 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.14 Other | | 0.02401 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 78 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 : 1506417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506417 -235.32468 -235.32468 147.51189 79.597722 93.890223 269.04774 -235.32468 0 1506500 -235.32922 -235.32922 2.2446218 2.998496 1.9124911 1.8228783 -235.32922 0 1506600 -235.32937 -235.32937 -2.2449453 -0.52351342 0.085123642 -6.2964462 -235.32937 0 1506700 -235.32938 -235.32938 0.032257212 0.044141152 0.057150313 -0.0045198293 -235.32938 0 1506800 -235.32938 -235.32938 0.043719082 0.076758105 0.01164574 0.0427534 -235.32938 0 1506900 -235.32938 -235.32938 0.025490402 0.029560337 0.023454598 0.023456271 -235.32938 0 1507000 -235.32938 -235.32938 0.0042654275 0.003020834 0.0080853912 0.0016900573 -235.32938 0 1507054 -235.32938 -235.32938 0.015428378 0.03313701 0.0052088441 0.0079392792 -235.32938 0 Loop time of 0.245715 on 1 procs for 637 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.324683801 -235.329380642 -235.329380642 Force two-norm initial, final = 0.645032 7.7605e-05 Force max component initial, final = 0.576159 7.10227e-05 Final line search alpha, max atom move = 1 7.10227e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16654 | 0.16654 | 0.16654 | 0.0 | 67.78 Neigh | 0.034605 | 0.034605 | 0.034605 | 0.0 | 14.08 Comm | 0.01211 | 0.01211 | 0.01211 | 0.0 | 4.93 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.04 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.24 Other | | 0.03178 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 162 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507054 -235.31167 -235.31167 225.31593 125.06621 161.55683 389.32476 -235.31167 0 1507100 -235.31839 -235.31839 5.7940539 4.7006623 4.2072772 8.4742222 -235.31839 0 1507200 -235.31864 -235.31864 -0.49172104 0.70266389 -3.5678583 1.3900313 -235.31864 0 1507300 -235.31865 -235.31865 0.3775879 0.86842052 -0.19372229 0.45806548 -235.31865 0 1507400 -235.31865 -235.31865 -0.37578485 -0.44602577 -0.62585529 -0.055473501 -235.31865 0 1507500 -235.31865 -235.31865 -0.10654428 -0.20108835 -0.066902705 -0.051641795 -235.31865 0 1507600 -235.31865 -235.31865 -0.20226175 -0.15139388 -0.29166211 -0.16372926 -235.31865 0 1507696 -235.31865 -235.31865 -0.01875468 -0.020800634 -0.017962409 -0.017500996 -235.31865 0 Loop time of 0.247656 on 1 procs for 642 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.311668628 -235.318647531 -235.318647531 Force two-norm initial, final = 0.954189 7.66772e-05 Force max component initial, final = 0.834143 4.46088e-05 Final line search alpha, max atom move = 1 4.46088e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16322 | 0.16322 | 0.16322 | 0.0 | 65.91 Neigh | 0.039963 | 0.039963 | 0.039963 | 0.0 | 16.14 Comm | 0.012648 | 0.012648 | 0.012648 | 0.0 | 5.11 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.04 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.22 Other | | 0.0312 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 180 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 : 1507696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507696 -235.30544 -235.30544 176.74138 108.2163 129.41573 292.59209 -235.30544 0 1507700 -235.306 -235.306 102.64929 206.28493 112.86552 -11.20257 -235.306 0 1507800 -235.30775 -235.30775 -1.8456946 -11.910889 5.2216363 1.1521692 -235.30775 0 1507900 -235.3078 -235.3078 -0.02112497 -0.24496352 -0.076914312 0.25850292 -235.3078 0 1508000 -235.3078 -235.3078 -0.031189938 -0.15199916 -0.14874662 0.20717596 -235.3078 0 1508100 -235.30781 -235.30781 0.0097918317 0.0088015386 0.011349264 0.0092246927 -235.30781 0 1508104 -235.30781 -235.30781 0.0009855765 -0.0033455527 0.003063321 0.0032389611 -235.30781 0 Loop time of 0.286085 on 1 procs for 408 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.305437501 -235.30780504 -235.30780504 Force two-norm initial, final = 0.729866 1.59549e-05 Force max component initial, final = 0.627238 7.17593e-06 Final line search alpha, max atom move = 1 7.17593e-06 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16309 | 0.16309 | 0.16309 | 0.0 | 57.01 Neigh | 0.091913 | 0.091913 | 0.091913 | 0.0 | 32.13 Comm | 0.0095356 | 0.0095356 | 0.0095356 | 0.0 | 3.33 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.12 Other | | 0.02113 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 174 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 : 1508104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508104 -235.28919 -235.28919 172.13239 102.3926 138.63839 275.36618 -235.28919 0 1508200 -235.2908 -235.2908 -2.7901099 -3.3904521 -3.4207043 -1.5591733 -235.2908 0 1508300 -235.29083 -235.29083 2.2885431 -0.49024801 3.660399 3.6954783 -235.29083 0 1508400 -235.29083 -235.29083 0.14118745 0.35009528 -0.001030055 0.074497135 -235.29083 0 1508500 -235.29083 -235.29083 0.0025813451 0.009820152 0.0072820028 -0.0093581196 -235.29083 0 1508600 -235.29083 -235.29083 0.0043568712 -0.010096257 -0.003044703 0.026211573 -235.29083 0 1508700 -235.29083 -235.29083 0.0010786279 0.0014823072 0.0070463108 -0.0052927344 -235.29083 0 1508800 -235.29083 -235.29083 0.00070590193 0.00066823317 0.00054535326 0.00090411937 -235.29083 0 1508900 -235.29083 -235.29083 0.00061531801 0.00043946204 0.0006168383 0.0007896537 -235.29083 0 Loop time of 0.416869 on 1 procs for 796 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.289188334 -235.290834778 -235.290834778 Force two-norm initial, final = 0.701052 2.348e-06 Force max component initial, final = 0.590509 1.69327e-06 Final line search alpha, max atom move = 1 1.69327e-06 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31181 | 0.31181 | 0.31181 | 0.0 | 74.80 Neigh | 0.034019 | 0.034019 | 0.034019 | 0.0 | 8.16 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 3.43 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.16 Other | | 0.05597 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 160 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 : 1508900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508900 -235.26435 -235.26435 169.09458 92.098341 139.23228 275.95312 -235.26435 0 1509000 -235.26573 -235.26573 -5.6306642 -5.1562725 -5.157295 -6.578425 -235.26573 0 1509100 -235.26586 -235.26586 -2.9380993 -4.4364688 -4.2776347 -0.10019442 -235.26586 0 1509200 -235.26592 -235.26592 -0.20493864 -0.062460342 0.3632016 -0.91555718 -235.26592 0 1509300 -235.26593 -235.26593 -0.03318703 -0.013765943 -0.12055322 0.034758073 -235.26593 0 1509400 -235.26593 -235.26593 -0.053216152 0.02841685 -0.10277488 -0.08529043 -235.26593 0 1509500 -235.26593 -235.26593 -0.0058566844 -0.024474974 -0.0067921059 0.013697027 -235.26593 0 1509600 -235.26593 -235.26593 -0.00090531114 -0.00083585413 0.0018338499 -0.0037139292 -235.26593 0 1509646 -235.26593 -235.26593 0.011610605 0.013661932 0.012805322 0.0083645616 -235.26593 0 Loop time of 0.692888 on 1 procs for 746 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.264354962 -235.265929541 -235.265929541 Force two-norm initial, final = 0.696268 4.43459e-05 Force max component initial, final = 0.591944 2.93223e-05 Final line search alpha, max atom move = 1 2.93223e-05 Iterations, force evaluations = 746 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32869 | 0.32869 | 0.32869 | 0.0 | 47.44 Neigh | 0.17682 | 0.17682 | 0.17682 | 0.0 | 25.52 Comm | 0.030546 | 0.030546 | 0.030546 | 0.0 | 4.41 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.09 Other | | 0.156 | | | 22.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 399 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509646 -235.23338 -235.23338 173.96883 88.269727 132.87691 300.75985 -235.23338 0 1509700 -235.23534 -235.23534 -0.78675411 -1.5505747 -1.6987129 0.88902529 -235.23534 0 1509800 -235.23547 -235.23547 3.3511896 4.8113159 2.4320499 2.8102031 -235.23547 0 1509900 -235.23547 -235.23547 0.3070968 -0.14075492 0.00045145266 1.0615939 -235.23547 0 1510000 -235.23547 -235.23547 -0.42573227 -0.14862556 -1.2624177 0.13384648 -235.23547 0 1510100 -235.23547 -235.23547 0.22174124 0.24216841 0.11767343 0.30538189 -235.23547 0 1510200 -235.23547 -235.23547 0.0040018189 -0.0011750417 0.0075163153 0.005664183 -235.23547 0 1510300 -235.23547 -235.23547 0.0064749066 0.0052795299 0.0025059783 0.011639212 -235.23547 0 1510333 -235.23547 -235.23547 -0.011541848 -0.017859529 -0.0083369039 -0.0084291099 -235.23547 0 Loop time of 0.560066 on 1 procs for 687 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.233376474 -235.23546947 -235.23546947 Force two-norm initial, final = 0.736315 4.60439e-05 Force max component initial, final = 0.645341 3.83425e-05 Final line search alpha, max atom move = 1 3.83425e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44163 | 0.44163 | 0.44163 | 0.0 | 78.85 Neigh | 0.066902 | 0.066902 | 0.066902 | 0.0 | 11.95 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 2.42 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.11 Other | | 0.03724 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 146 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510333 -235.2041 -235.2041 216.83785 132.72358 145.04558 372.74437 -235.2041 0 1510400 -235.20747 -235.20747 11.552544 8.1553512 9.0601829 17.442098 -235.20747 0 1510500 -235.20755 -235.20755 -6.7966516 -8.5799787 -8.046312 -3.763664 -235.20755 0 1510600 -235.20779 -235.20779 10.526257 12.021512 11.653983 7.9032769 -235.20779 0 1510700 -235.20786 -235.20786 -0.33786274 -1.0293594 -0.77752481 0.79329603 -235.20786 0 1510800 -235.20787 -235.20787 0.047295467 -0.21445664 0.15217067 0.20417237 -235.20787 0 1510900 -235.20787 -235.20787 -0.017467162 0.060422172 -0.0045047351 -0.10831892 -235.20787 0 1511000 -235.20787 -235.20787 -0.014255984 -0.0078345803 -0.041274641 0.0063412681 -235.20787 0 1511073 -235.20787 -235.20787 -0.01706169 -0.013783567 -0.02057456 -0.016826944 -235.20787 0 Loop time of 0.597558 on 1 procs for 740 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.20409925 -235.207868274 -235.207868274 Force two-norm initial, final = 0.912932 6.48838e-05 Force max component initial, final = 0.800038 4.41804e-05 Final line search alpha, max atom move = 1 4.41804e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25107 | 0.25107 | 0.25107 | 0.0 | 42.02 Neigh | 0.23562 | 0.23562 | 0.23562 | 0.0 | 39.43 Comm | 0.069138 | 0.069138 | 0.069138 | 0.0 | 11.57 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.11 Other | | 0.04094 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 517 Dangerous builds = 460 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511073 -235.18849 -235.18849 265.33665 203.20341 155.62704 437.1795 -235.18849 0 1511100 -235.1938 -235.1938 -43.73117 -56.774285 -66.94912 -7.4701062 -235.1938 0 1511200 -235.19392 -235.19392 -7.8996448 -6.5440966 -6.7885251 -10.366313 -235.19392 0 1511300 -235.1941 -235.1941 -30.843514 -44.720823 -41.883799 -5.9259203 -235.1941 0 1511400 -235.1943 -235.1943 -0.69653649 -0.6780133 -0.65586228 -0.75573387 -235.1943 0 1511500 -235.19431 -235.19431 -0.078926691 0.20926774 -0.068006659 -0.37804116 -235.19431 0 1511600 -235.19431 -235.19431 -0.0065601633 -0.007940791 -0.016248826 0.0045091268 -235.19431 0 1511700 -235.19431 -235.19431 -0.0015714513 -0.0034398437 -0.0028237648 0.0015492547 -235.19431 0 1511800 -235.19431 -235.19431 0.00011833453 0.00039662928 -0.00016336702 0.00012174133 -235.19431 0 1511807 -235.19431 -235.19431 3.0653039e-05 2.712408e-05 4.8236459e-05 1.659858e-05 -235.19431 0 Loop time of 0.364555 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.188487743 -235.19430632 -235.19430632 Force two-norm initial, final = 1.09855 4.77219e-07 Force max component initial, final = 0.938694 1.17088e-07 Final line search alpha, max atom move = 0.5 5.85438e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19978 | 0.19978 | 0.19978 | 0.0 | 54.80 Neigh | 0.10418 | 0.10418 | 0.10418 | 0.0 | 28.58 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 5.47 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.17 Other | | 0.03989 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 488 Dangerous builds = 447 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511807 -235.19162 -235.19162 200.58946 164.26345 128.64932 308.85563 -235.19162 0 1511900 -235.19349 -235.19349 4.7836172 6.4131818 6.3126321 1.6250376 -235.19349 0 1512000 -235.19353 -235.19353 -4.8481275 -4.4597823 -4.4543383 -5.630262 -235.19353 0 1512100 -235.19366 -235.19366 -1.2627543 -2.5211557 -2.3585897 1.0914825 -235.19366 0 1512200 -235.19369 -235.19369 0.054098531 0.18834194 0.2322222 -0.25826855 -235.19369 0 1512300 -235.19369 -235.19369 -0.26907902 -0.21121468 -0.17487579 -0.42114658 -235.19369 0 1512400 -235.19369 -235.19369 -0.05465756 0.083547072 -0.13999033 -0.10752942 -235.19369 0 1512500 -235.19369 -235.19369 0.00085714224 0.026306264 -0.058853359 0.035118521 -235.19369 0 1512600 -235.19369 -235.19369 -0.017893526 -0.017448432 -0.020239248 -0.015992899 -235.19369 0 1512700 -235.19369 -235.19369 -0.00017842196 -1.3232283e-05 0.0008377201 -0.0013597537 -235.19369 0 1512705 -235.19369 -235.19369 0.00071957024 0.00072120172 0.0016537422 -0.00021623317 -235.19369 0 Loop time of 0.809903 on 1 procs for 898 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191618901 -235.193687005 -235.193687005 Force two-norm initial, final = 0.806565 6.54417e-06 Force max component initial, final = 0.66346 3.55395e-06 Final line search alpha, max atom move = 1 3.55395e-06 Iterations, force evaluations = 898 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45619 | 0.45619 | 0.45619 | 0.0 | 56.33 Neigh | 0.23903 | 0.23903 | 0.23903 | 0.0 | 29.51 Comm | 0.037203 | 0.037203 | 0.037203 | 0.0 | 4.59 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.09 Other | | 0.07659 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 532 Dangerous builds = 507 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512705 -235.19358 -235.19358 119.19013 91.699256 91.159777 174.71135 -235.19358 0 1512800 -235.19396 -235.19396 -9.4851711 -12.401563 -12.162515 -3.8914351 -235.19396 0 1512900 -235.19401 -235.19401 -2.0177792 0.62215364 0.46452728 -7.1400184 -235.19401 0 1513000 -235.19408 -235.19408 1.81672 1.7881196 1.7673265 1.8947139 -235.19408 0 1513100 -235.19409 -235.19409 -0.042929376 -0.013492362 0.010113963 -0.12540973 -235.19409 0 1513200 -235.19409 -235.19409 0.015063646 0.018951288 -0.0045680166 0.030807668 -235.19409 0 1513300 -235.19409 -235.19409 0.006239671 0.022212741 0.014613691 -0.018107419 -235.19409 0 1513329 -235.19409 -235.19409 -0.0049541667 -0.006542742 -0.0050457261 -0.0032740322 -235.19409 0 Loop time of 0.371893 on 1 procs for 624 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193577199 -235.194090656 -235.194090656 Force two-norm initial, final = 0.469275 1.95168e-05 Force max component initial, final = 0.375406 1.40609e-05 Final line search alpha, max atom move = 1 1.40609e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17061 | 0.17061 | 0.17061 | 0.0 | 45.88 Neigh | 0.12425 | 0.12425 | 0.12425 | 0.0 | 33.41 Comm | 0.019097 | 0.019097 | 0.019097 | 0.0 | 5.14 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.14 Other | | 0.05732 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 542 Dangerous builds = 520 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513329 -235.19388 -235.19388 74.591528 55.92288 56.472764 111.37894 -235.19388 0 1513400 -235.19408 -235.19408 -0.03896847 0.76497929 -0.7134282 -0.1684565 -235.19408 0 1513500 -235.19408 -235.19408 -0.026052943 -0.024205843 -0.024471016 -0.029481969 -235.19408 0 1513600 -235.19408 -235.19408 0.00039854749 0.017178445 -0.031688254 0.015705452 -235.19408 0 1513700 -235.19408 -235.19408 0.00089272466 0.00092235019 0.00092996123 0.00082586255 -235.19408 0 1513800 -235.19408 -235.19408 -7.8064213e-08 -3.7426543e-07 -3.3164181e-07 4.7171459e-07 -235.19408 0 1513900 -235.19408 -235.19408 -4.3433089e-07 -5.1091507e-07 -4.8632713e-07 -3.0575048e-07 -235.19408 0 1514000 -235.19408 -235.19408 -5.405775e-09 3.7270067e-09 6.0686871e-09 -2.6013019e-08 -235.19408 0 1514013 -235.19408 -235.19408 -6.7522229e-09 -7.181775e-09 -3.9140199e-09 -9.1608737e-09 -235.19408 0 Loop time of 0.226758 on 1 procs for 684 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 = -235.193877758 -235.194083737 -235.194083737 Force two-norm initial, final = 0.295534 2.76054e-11 Force max component initial, final = 0.23936 1.96869e-11 Final line search alpha, max atom move = 1 1.96869e-11 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16635 | 0.16635 | 0.16635 | 0.0 | 73.36 Neigh | 0.018725 | 0.018725 | 0.018725 | 0.0 | 8.26 Comm | 0.010415 | 0.010415 | 0.010415 | 0.0 | 4.59 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.05 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.24 Other | | 0.03061 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 82 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 : 1514013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514013 -235.19398 -235.19398 37.312442 28.013083 28.155393 55.76885 -235.19398 0 1514100 -235.19403 -235.19403 0.11774211 1.4623868 -1.060098 -0.049062439 -235.19403 0 1514200 -235.19403 -235.19403 0.048577701 0.02811513 -0.012158738 0.12977671 -235.19403 0 1514300 -235.19403 -235.19403 -0.0025454035 0.048372564 -0.0066317305 -0.049377044 -235.19403 0 1514400 -235.19403 -235.19403 -0.00029937924 -0.0058216288 0.0031624565 0.0017610346 -235.19403 0 1514489 -235.19403 -235.19403 4.3451296e-06 2.5485294e-05 -3.0556048e-05 1.8106143e-05 -235.19403 0 Loop time of 0.230102 on 1 procs for 476 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193977861 -235.194030405 -235.194030405 Force two-norm initial, final = 0.147932 2.48643e-07 Force max component initial, final = 0.119862 7.40704e-08 Final line search alpha, max atom move = 1 7.40704e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17286 | 0.17286 | 0.17286 | 0.0 | 75.13 Neigh | 0.0054553 | 0.0054553 | 0.0054553 | 0.0 | 2.37 Comm | 0.028448 | 0.028448 | 0.028448 | 0.0 | 12.36 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.18 Other | | 0.02287 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514489 -235.19403 -235.19403 -1.6642119 -1.2371217 -1.2614718 -2.4940423 -235.19403 0 1514500 -235.19403 -235.19403 -0.95019333 -0.85279384 -0.81451569 -1.1832705 -235.19403 0 1514600 -235.19403 -235.19403 0.00027307762 0.00063172252 -1.5567128e-05 0.00020307746 -235.19403 0 1514660 -235.19403 -235.19403 5.5096395e-06 2.2521747e-05 -2.4757133e-05 1.8764305e-05 -235.19403 0 Loop time of 0.0675571 on 1 procs for 171 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194033358 -235.194033461 -235.194033461 Force two-norm initial, final = 0.00660311 2.09215e-07 Force max component initial, final = 0.00536061 5.55761e-08 Final line search alpha, max atom move = 1 5.55761e-08 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051636 | 0.051636 | 0.051636 | 0.0 | 76.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085261 | 0.0085261 | 0.0085261 | 0.0 | 12.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Modify | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.19 Other | | 0.007237 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 1514660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514660 -235.19403 -235.19403 -40.757843 -30.939244 -30.842613 -60.491671 -235.19403 0 1514700 -235.19406 -235.19406 -1.8094786 -4.9965333 -4.7589441 4.3270415 -235.19406 0 1514800 -235.19409 -235.19409 -0.076086772 -0.1233901 -0.13908056 0.034210341 -235.19409 0 1514900 -235.19409 -235.19409 -0.034082316 -0.021371245 -0.069566084 -0.01130962 -235.19409 0 1515000 -235.19409 -235.19409 -0.010343965 0.033911705 0.025702923 -0.090646522 -235.19409 0 1515100 -235.19409 -235.19409 -0.00026813579 -0.00079453137 -0.00025525606 0.00024538006 -235.19409 0 1515200 -235.19409 -235.19409 -0.004983442 -0.0068745016 -0.0044823833 -0.0035934411 -235.19409 0 1515300 -235.19409 -235.19409 -0.00065075172 -0.0018126376 -0.0022867562 0.0021471386 -235.19409 0 1515353 -235.19409 -235.19409 0.00015609575 9.7578599e-05 7.0824848e-06 0.00036362615 -235.19409 0 Loop time of 0.254344 on 1 procs for 693 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 = -235.194028183 -235.194090129 -235.194090129 Force two-norm initial, final = 0.161203 2.35079e-06 Force max component initial, final = 0.130018 7.81571e-07 Final line search alpha, max atom move = 1 7.81571e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17211 | 0.17211 | 0.17211 | 0.0 | 67.67 Neigh | 0.036948 | 0.036948 | 0.036948 | 0.0 | 14.53 Comm | 0.012479 | 0.012479 | 0.012479 | 0.0 | 4.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.05 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.21 Other | | 0.03214 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 181 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515353 -235.19385 -235.19385 -77.535235 -59.269464 -59.068535 -114.2677 -235.19385 0 1515400 -235.19397 -235.19397 9.7714661 5.5942235 5.8440281 17.876147 -235.19397 0 1515500 -235.19403 -235.19403 -5.1530761 -6.5288422 -6.4154687 -2.5149174 -235.19403 0 1515600 -235.19407 -235.19407 -1.8160517 -0.35669953 -3.7057732 -1.3856823 -235.19407 0 1515700 -235.19407 -235.19407 0.30043128 0.47272459 0.11607924 0.31249 -235.19407 0 1515800 -235.19407 -235.19407 1.9845435e-05 0.0026978951 -0.00040618432 -0.0022321745 -235.19407 0 1515900 -235.19407 -235.19407 0.00012626879 -0.0002887384 8.8776536e-05 0.00057876824 -235.19407 0 1516000 -235.19407 -235.19407 -0.00096365351 -0.00011876632 0.00092328238 -0.0036954766 -235.19407 0 1516100 -235.19407 -235.19407 0.00020508216 -0.00048452138 0.0012408487 -0.00014108087 -235.19407 0 1516148 -235.19407 -235.19407 2.1727463e-06 6.1048722e-07 2.9992298e-06 2.9085218e-06 -235.19407 0 Loop time of 0.760408 on 1 procs for 795 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.19385439 -235.194071916 -235.194071916 Force two-norm initial, final = 0.305823 1.9566e-08 Force max component initial, final = 0.24559 6.44545e-09 Final line search alpha, max atom move = 0.5 3.22272e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46314 | 0.46314 | 0.46314 | 0.0 | 60.91 Neigh | 0.19098 | 0.19098 | 0.19098 | 0.0 | 25.12 Comm | 0.044632 | 0.044632 | 0.044632 | 0.0 | 5.87 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.0607 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 374 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516148 -235.19311 -235.19311 -121.4767 -96.011072 -93.681296 -174.73772 -235.19311 0 1516200 -235.19337 -235.19337 -6.2360081 -15.337127 -14.653172 11.282275 -235.19337 0 1516300 -235.19351 -235.19351 6.4543608 8.7586756 8.5535117 2.0508952 -235.19351 0 1516400 -235.19355 -235.19355 -4.8283228 -4.2550155 -4.2724458 -5.957507 -235.19355 0 1516500 -235.19362 -235.19362 -1.274535 -1.6702827 -1.0765363 -1.0767859 -235.19362 0 1516600 -235.19363 -235.19363 -0.0087494926 0.0092130629 0.0031329529 -0.038594494 -235.19363 0 1516700 -235.19364 -235.19364 0.0011996533 0.024274031 0.033540322 -0.054215393 -235.19364 0 1516800 -235.19364 -235.19364 0.00011684916 0.003588277 -0.0025835803 -0.00065414922 -235.19364 0 1516900 -235.19364 -235.19364 0.0040647246 0.0094920581 0.0056648545 -0.0029627387 -235.19364 0 1516925 -235.19364 -235.19364 4.4783672e-06 -0.00020822699 0.00017460909 4.7053007e-05 -235.19364 0 Loop time of 0.43945 on 1 procs for 777 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193114279 -235.193635079 -235.193635079 Force two-norm initial, final = 0.475443 6.60707e-07 Force max component initial, final = 0.375518 4.4741e-07 Final line search alpha, max atom move = 1 4.4741e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2062 | 0.2062 | 0.2062 | 0.0 | 46.92 Neigh | 0.16777 | 0.16777 | 0.16777 | 0.0 | 38.18 Comm | 0.024221 | 0.024221 | 0.024221 | 0.0 | 5.51 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.15 Other | | 0.04049 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 632 Dangerous builds = 614 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516925 -235.19285 -235.19285 -185.22 -154.18525 -126.23699 -275.23777 -235.19285 0 1517000 -235.19395 -235.19395 -26.214746 -33.850676 -32.218477 -12.575084 -235.19395 0 1517100 -235.19435 -235.19435 -6.2835621 0.97157222 -0.42732872 -19.39493 -235.19435 0 1517200 -235.19449 -235.19449 8.9413859 4.9659602 5.7169415 16.141256 -235.19449 0 1517300 -235.19469 -235.19469 -26.695674 -29.764135 -28.271675 -22.051212 -235.19469 0 1517400 -235.19477 -235.19477 6.0785088 4.6456973 7.4476724 6.1421568 -235.19477 0 1517500 -235.19478 -235.19478 0.55630093 0.40423029 0.60957184 0.65510065 -235.19478 0 1517600 -235.19478 -235.19478 0.011776842 0.0091977061 0.012503995 0.013628824 -235.19478 0 1517700 -235.19478 -235.19478 6.9307187e-09 -2.5577122e-07 1.8772899e-06 -1.6007266e-06 -235.19478 0 1517709 -235.19478 -235.19478 2.2807577e-07 2.3248724e-07 2.2425326e-07 2.274868e-07 -235.19478 0 Loop time of 0.444978 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.192849085 -235.194781591 -235.194781591 Force two-norm initial, final = 0.734375 1.30996e-09 Force max component initial, final = 0.591398 4.99453e-10 Final line search alpha, max atom move = 0.5 2.49726e-10 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22115 | 0.22115 | 0.22115 | 0.0 | 49.70 Neigh | 0.1528 | 0.1528 | 0.1528 | 0.0 | 34.34 Comm | 0.0258 | 0.0258 | 0.0258 | 0.0 | 5.80 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.17 Other | | 0.04435 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 693 Dangerous builds = 610 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517709 -235.20441 -235.20441 -252.86312 -201.28242 -151.18475 -406.12218 -235.20441 0 1517800 -235.20775 -235.20775 -15.998231 4.2723863 -1.0946188 -51.172459 -235.20775 0 1517900 -235.20881 -235.20881 23.39126 14.27767 16.604852 39.291259 -235.20881 0 1518000 -235.20918 -235.20918 -13.663976 -17.876948 -16.668313 -6.4466656 -235.20918 0 1518100 -235.20955 -235.20955 -3.8773905 1.2194085 -0.16085471 -12.690725 -235.20955 0 1518200 -235.20959 -235.20959 3.4437891 1.52307 2.027994 6.7803032 -235.20959 0 1518300 -235.20963 -235.20963 -24.623169 -31.394374 -29.402603 -13.072531 -235.20963 0 1518400 -235.20986 -235.20986 2.6870032 3.7649169 1.5591874 2.7369053 -235.20986 0 1518500 -235.20987 -235.20987 -0.021604175 -0.20307963 -0.0575957 0.1958628 -235.20987 0 1518600 -235.20987 -235.20987 -0.11363052 -0.44905075 0.057926781 0.05023241 -235.20987 0 1518700 -235.20987 -235.20987 -0.23334648 -0.079025669 -0.4161823 -0.20483148 -235.20987 0 1518800 -235.20987 -235.20987 0.017052854 0.06173127 -0.067097008 0.0565243 -235.20987 0 1518900 -235.20987 -235.20987 -0.014513397 0.0074650246 -0.027539807 -0.023465409 -235.20987 0 1519000 -235.20987 -235.20987 -0.089451983 -0.064092092 -0.11494367 -0.089320189 -235.20987 0 1519100 -235.20987 -235.20987 0.00048591792 -0.0087449253 0.013564693 -0.0033620144 -235.20987 0 1519105 -235.20987 -235.20987 -0.0030489309 -0.0068284946 0.0024893665 -0.0048076645 -235.20987 0 Loop time of 0.820601 on 1 procs for 1396 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204410526 -235.209867975 -235.209867975 Force two-norm initial, final = 1.0351 2.03725e-05 Force max component initial, final = 0.872369 1.46644e-05 Final line search alpha, max atom move = 1 1.46644e-05 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40295 | 0.40295 | 0.40295 | 0.0 | 49.10 Neigh | 0.28266 | 0.28266 | 0.28266 | 0.0 | 34.45 Comm | 0.042271 | 0.042271 | 0.042271 | 0.0 | 5.15 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.03 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.14 Other | | 0.09126 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1071 Dangerous builds = 948 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519105 -235.23457 -235.23457 -215.89668 -139.07505 -144.62769 -363.98729 -235.23457 0 1519200 -235.23702 -235.23702 29.551635 15.696884 18.426376 54.531646 -235.23702 0 1519300 -235.23756 -235.23756 -18.041143 -23.768453 -22.441952 -7.9130232 -235.23756 0 1519400 -235.23775 -235.23775 -3.4572029 0.79306926 -0.066750098 -11.097928 -235.23775 0 1519500 -235.23809 -235.23809 -1.6067403 -3.2558237 -1.7015304 0.13713311 -235.23809 0 1519600 -235.23817 -235.23817 -3.742897 -4.3870287 -7.9348795 1.0932173 -235.23817 0 1519700 -235.23818 -235.23818 0.38115946 0.50722667 0.7701331 -0.1338814 -235.23818 0 1519800 -235.23818 -235.23818 -0.0063523688 0.0029053025 -0.014439611 -0.007522798 -235.23818 0 1519814 -235.23818 -235.23818 -0.00019653576 -0.00030634499 0.00050519446 -0.00078845674 -235.23818 0 Loop time of 0.491777 on 1 procs for 709 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.234572456 -235.238177744 -235.238177744 Force two-norm initial, final = 0.900002 3.19019e-06 Force max component initial, final = 0.781509 1.69314e-06 Final line search alpha, max atom move = 1 1.69314e-06 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25206 | 0.25206 | 0.25206 | 0.0 | 51.25 Neigh | 0.16244 | 0.16244 | 0.16244 | 0.0 | 33.03 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 5.16 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.13 Other | | 0.05113 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 731 Dangerous builds = 641 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519814 -235.26639 -235.26639 -180.51831 -102.91568 -140.80169 -297.83756 -235.26639 0 1519900 -235.26767 -235.26767 16.626886 23.734176 22.850051 3.2964308 -235.26767 0 1520000 -235.268 -235.268 -11.805353 -10.392825 -10.456928 -14.566305 -235.268 0 1520100 -235.26812 -235.26812 -3.3764574 -8.9143349 -8.4169982 7.2019607 -235.26812 0 1520200 -235.26833 -235.26833 2.0073087 -23.037092 13.456542 15.602476 -235.26833 0 1520300 -235.2684 -235.2684 0.57271025 0.99918792 0.78627661 -0.067333793 -235.2684 0 1520400 -235.26841 -235.26841 0.018672275 0.064652083 0.040903336 -0.049538594 -235.26841 0 1520500 -235.26841 -235.26841 -0.0056323468 -0.033488392 0.013509959 0.0030813924 -235.26841 0 1520600 -235.26841 -235.26841 5.0032741e-06 0.00029749239 -0.00015860244 -0.00012388012 -235.26841 0 1520700 -235.26841 -235.26841 -2.5433915e-07 1.4592986e-05 -2.4937091e-05 9.5810878e-06 -235.26841 0 1520800 -235.26841 -235.26841 -2.1962333e-06 -2.6853029e-06 -2.9920626e-06 -9.1133425e-07 -235.26841 0 1520820 -235.26841 -235.26841 1.9303864e-07 1.8365792e-07 1.605009e-07 2.3495711e-07 -235.26841 0 Loop time of 0.804415 on 1 procs for 1006 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.266391141 -235.268407443 -235.268407443 Force two-norm initial, final = 0.745937 7.63554e-10 Force max component initial, final = 0.639244 5.04344e-10 Final line search alpha, max atom move = 1 5.04344e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39393 | 0.39393 | 0.39393 | 0.0 | 48.97 Neigh | 0.3301 | 0.3301 | 0.3301 | 0.0 | 41.04 Comm | 0.02857 | 0.02857 | 0.02857 | 0.0 | 3.55 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.11 Other | | 0.05079 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 749 Dangerous builds = 709 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520820 -235.29121 -235.29121 -167.77627 -98.00841 -143.672 -261.64841 -235.29121 0 1520900 -235.29259 -235.29259 0.83458817 -0.082896996 0.18636435 2.4002972 -235.29259 0 1521000 -235.29264 -235.29264 0.059831164 -0.095241923 -0.042219636 0.31695505 -235.29264 0 1521100 -235.29264 -235.29264 0.18438129 0.084096006 0.087170299 0.38187757 -235.29264 0 1521200 -235.29264 -235.29264 0.092054627 0.040914978 0.24420216 -0.0089532581 -235.29264 0 1521300 -235.29264 -235.29264 -0.0064419214 0.034816903 0.028996153 -0.083138821 -235.29264 0 1521400 -235.29264 -235.29264 0.0033137403 0.038170186 0.0071375975 -0.035366563 -235.29264 0 1521500 -235.29264 -235.29264 0.040661442 0.029916615 0.043940982 0.04812673 -235.29264 0 1521571 -235.29264 -235.29264 0.00025183826 0.0023343107 0.0023798105 -0.0039586064 -235.29264 0 Loop time of 0.273332 on 1 procs for 751 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.291205502 -235.292643286 -235.292643286 Force two-norm initial, final = 0.677579 1.19554e-05 Force max component initial, final = 0.561406 8.49432e-06 Final line search alpha, max atom move = 1 8.49432e-06 Iterations, force evaluations = 751 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18973 | 0.18973 | 0.18973 | 0.0 | 69.41 Neigh | 0.033342 | 0.033342 | 0.033342 | 0.0 | 12.20 Comm | 0.013546 | 0.013546 | 0.013546 | 0.0 | 4.96 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.23 Other | | 0.03597 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 154 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 : 1521571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521571 -235.30753 -235.30753 -161.33554 -99.340318 -138.08158 -246.5847 -235.30753 0 1521600 -235.30849 -235.30849 -17.251063 -14.407054 -13.706508 -23.639628 -235.30849 0 1521700 -235.30864 -235.30864 -3.6059091 -8.3399206 -9.0960603 6.6182536 -235.30864 0 1521800 -235.30871 -235.30871 6.5317689 8.4492205 8.7553943 2.390692 -235.30871 0 1521900 -235.30876 -235.30876 -6.0519509 -5.4561783 -5.3607668 -7.3389075 -235.30876 0 1522000 -235.30895 -235.30895 0.8118485 2.2161864 0.164907 0.054452062 -235.30895 0 1522100 -235.30896 -235.30896 0.44698443 0.56138636 0.23228631 0.54728062 -235.30896 0 1522200 -235.30896 -235.30896 -0.0062573684 -0.016221296 -0.0014404782 -0.0011103312 -235.30896 0 1522300 -235.30896 -235.30896 0.020708881 0.025991284 0.016941948 0.019193411 -235.30896 0 1522400 -235.30896 -235.30896 0.0012756769 2.8511213e-05 0.0026737076 0.0011248118 -235.30896 0 1522500 -235.30896 -235.30896 5.4096476e-05 2.5852213e-05 9.0365848e-05 4.6071367e-05 -235.30896 0 1522600 -235.30896 -235.30896 2.0771557e-05 2.2416013e-05 1.8214367e-05 2.1684291e-05 -235.30896 0 1522694 -235.30896 -235.30896 3.4544228e-08 7.2857448e-07 -5.9640997e-07 -2.853183e-08 -235.30896 0 Loop time of 0.734069 on 1 procs for 1123 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30753089 -235.308957352 -235.308957352 Force two-norm initial, final = 0.645637 2.03704e-09 Force max component initial, final = 0.528933 1.56199e-09 Final line search alpha, max atom move = 1 1.56199e-09 Iterations, force evaluations = 1123 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36728 | 0.36728 | 0.36728 | 0.0 | 50.03 Neigh | 0.23342 | 0.23342 | 0.23342 | 0.0 | 31.80 Comm | 0.030822 | 0.030822 | 0.030822 | 0.0 | 4.20 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.03 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.14 Other | | 0.1013 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 712 Dangerous builds = 651 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522694 -235.31754 -235.31754 -152.18211 -92.997904 -121.8945 -241.65393 -235.31754 0 1522700 -235.31774 -235.31774 -49.439632 -37.583239 -38.28734 -72.448317 -235.31774 0 1522800 -235.31858 -235.31858 -8.7071422 -19.003675 -21.538099 14.420347 -235.31858 0 1522900 -235.31889 -235.31889 10.781459 14.258639 15.168374 2.9173654 -235.31889 0 1523000 -235.31904 -235.31904 -10.137448 -9.1880243 -9.0051179 -12.219201 -235.31904 0 1523100 -235.31929 -235.31929 -3.8044283 -7.0036625 -7.8748955 3.4652731 -235.31929 0 1523200 -235.31944 -235.31944 -0.50912765 0.055916114 -1.1177948 -0.46550431 -235.31944 0 1523300 -235.31944 -235.31944 0.11084719 0.13441894 0.15045965 0.047662982 -235.31944 0 1523400 -235.31944 -235.31944 0.00070088042 0.0039858565 -0.004457728 0.0025745127 -235.31944 0 1523500 -235.31945 -235.31945 0.0019895983 0.00023210272 0.0032728355 0.0024638566 -235.31945 0 1523600 -235.31945 -235.31945 0.0036901526 -0.0021586894 0.0081014064 0.0051277408 -235.31945 0 1523700 -235.31945 -235.31945 0.0020086256 0.0010539023 0.0027396143 0.0022323603 -235.31945 0 1523768 -235.31945 -235.31945 1.6898884e-05 0.00010223102 -3.6674737e-05 -1.4859632e-05 -235.31945 0 Loop time of 0.618978 on 1 procs for 1074 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.317542637 -235.319445005 -235.319445005 Force two-norm initial, final = 0.617327 8.90395e-07 Force max component initial, final = 0.5182 2.191e-07 Final line search alpha, max atom move = 0.5 1.0955e-07 Iterations, force evaluations = 1074 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32376 | 0.32376 | 0.32376 | 0.0 | 52.30 Neigh | 0.19106 | 0.19106 | 0.19106 | 0.0 | 30.87 Comm | 0.030763 | 0.030763 | 0.030763 | 0.0 | 4.97 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.16 Other | | 0.07223 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 742 Dangerous builds = 651 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523768 -235.32597 -235.32597 -152.56263 -80.313543 -115.45112 -261.92322 -235.32597 0 1523800 -235.32923 -235.32923 -12.234426 -6.0435053 -2.4493439 -28.210428 -235.32923 0 1523900 -235.3296 -235.3296 15.14506 11.192369 8.9301799 25.312632 -235.3296 0 1524000 -235.32983 -235.32983 -14.73508 -16.898145 -18.435058 -8.8720383 -235.32983 0 1524100 -235.32999 -235.32999 -3.4740632 -0.60919658 1.1840625 -10.997055 -235.32999 0 1524200 -235.3301 -235.3301 5.6432408 3.1625396 1.5945863 12.172596 -235.3301 0 1524300 -235.33018 -235.33018 -7.2169993 -8.7425559 -9.8339396 -3.0745024 -235.33018 0 1524400 -235.33025 -235.33025 -3.5517962 -0.49611377 1.5037836 -11.663058 -235.33025 0 1524500 -235.33031 -235.33031 10.45724 6.5080045 3.9523589 20.911357 -235.33031 0 1524600 -235.33077 -235.33077 4.6795811 4.6134449 3.2530131 6.1722852 -235.33077 0 1524700 -235.33079 -235.33079 -0.16008857 -0.5090776 -0.19831625 0.22712815 -235.33079 0 1524800 -235.33079 -235.33079 0.003103417 -0.0081705238 -0.095700007 0.11318078 -235.33079 0 1524900 -235.33079 -235.33079 0.0098278978 0.035079034 0.024595243 -0.030190584 -235.33079 0 1525000 -235.33079 -235.33079 0.0027572877 -0.0076535873 0.023658784 -0.0077333338 -235.33079 0 1525100 -235.33079 -235.33079 0.0011510607 -0.0065633733 0.010029673 -1.3118187e-05 -235.33079 0 1525192 -235.33079 -235.33079 -4.3402815e-05 -7.7238251e-05 -7.1256034e-05 1.8285839e-05 -235.33079 0 Loop time of 1.1865 on 1 procs for 1424 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.325969094 -235.330792198 -235.330792198 Force two-norm initial, final = 0.643486 1.34303e-06 Force max component initial, final = 0.561474 4.11338e-07 Final line search alpha, max atom move = 0.5 2.05669e-07 Iterations, force evaluations = 1424 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61832 | 0.61832 | 0.61832 | 0.0 | 52.11 Neigh | 0.41028 | 0.41028 | 0.41028 | 0.0 | 34.58 Comm | 0.049994 | 0.049994 | 0.049994 | 0.0 | 4.21 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.11 Other | | 0.1063 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 1360 Dangerous builds = 1211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525192 -235.34626 -235.34626 -137.65292 -77.933336 -86.303884 -248.72154 -235.34626 0 1525200 -235.34973 -235.34973 12.530384 -31.419822 56.608154 12.40282 -235.34973 0 1525300 -235.3505 -235.3505 6.9363624 7.8000406 8.7362672 4.2727795 -235.3505 0 1525400 -235.35062 -235.35062 -14.788297 -15.955719 -17.369153 -11.040017 -235.35062 0 1525500 -235.35079 -235.35079 -0.22840233 -1.3727236 1.1094677 -0.42195103 -235.35079 0 1525600 -235.35079 -235.35079 -1.0191097 -0.44491246 -1.7691328 -0.84328403 -235.35079 0 1525700 -235.3508 -235.3508 0.12538295 0.084333601 0.10698535 0.1848299 -235.3508 0 1525800 -235.3508 -235.3508 -0.1294962 -0.058968438 -0.010803549 -0.3187166 -235.3508 0 1525900 -235.3508 -235.3508 -0.006458162 0.053523641 0.0030755789 -0.075973706 -235.3508 0 1526000 -235.3508 -235.3508 -0.027231778 -0.021046797 -0.024686936 -0.035961602 -235.3508 0 1526007 -235.3508 -235.3508 0.0002336049 -0.00087642744 0.00052772179 0.0010495204 -235.3508 0 Loop time of 0.420296 on 1 procs for 815 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.34625825 -235.350795668 -235.350795668 Force two-norm initial, final = 0.598789 5.22321e-06 Force max component initial, final = 0.53286 2.24887e-06 Final line search alpha, max atom move = 1 2.24887e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26661 | 0.26661 | 0.26661 | 0.0 | 63.43 Neigh | 0.087333 | 0.087333 | 0.087333 | 0.0 | 20.78 Comm | 0.020341 | 0.020341 | 0.020341 | 0.0 | 4.84 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.18 Other | | 0.0451 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 422 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526007 -235.36443 -235.36443 -3.8145308 4.2091409 18.120987 -33.77372 -235.36443 0 1526100 -235.36468 -235.36468 -0.82056439 -0.87539481 -0.99362425 -0.5926741 -235.36468 0 1526200 -235.36468 -235.36468 -0.00041129486 -0.030033906 0.010531667 0.018268354 -235.36468 0 1526300 -235.36468 -235.36468 4.0985334e-05 0.0001695223 -0.00040298733 0.00035642104 -235.36468 0 1526400 -235.36468 -235.36468 1.0289237e-05 1.9072118e-05 9.0438553e-06 2.7517373e-06 -235.36468 0 1526500 -235.36468 -235.36468 9.1463936e-09 1.2982907e-08 2.8455124e-08 -1.399885e-08 -235.36468 0 1526523 -235.36468 -235.36468 1.0191335e-09 1.1875586e-10 2.9573806e-09 -1.8735872e-11 -235.36468 0 Loop time of 0.165295 on 1 procs for 516 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.364433589 -235.364680498 -235.364680498 Force two-norm initial, final = 0.0898962 1.49434e-11 Force max component initial, final = 0.0723244 6.33258e-12 Final line search alpha, max atom move = 1 6.33258e-12 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12762 | 0.12762 | 0.12762 | 0.0 | 77.21 Neigh | 0.0053806 | 0.0053806 | 0.0053806 | 0.0 | 3.26 Comm | 0.0073256 | 0.0073256 | 0.0073256 | 0.0 | 4.43 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.05 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.26 Other | | 0.02447 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526523 -235.36514 -235.36514 91.822407 56.200423 71.799642 147.46716 -235.36514 0 1526600 -235.36581 -235.36581 -1.668913 0.93673107 4.9572105 -10.900681 -235.36581 0 1526700 -235.36583 -235.36583 0.003945822 0.24374199 0.060441797 -0.29234632 -235.36583 0 1526800 -235.36583 -235.36583 0.0035463508 0.0075169878 0.011834426 -0.008712361 -235.36583 0 1526900 -235.36583 -235.36583 -0.007820781 -0.0080369072 -0.0095673812 -0.0058580545 -235.36583 0 1526916 -235.36583 -235.36583 3.1061206e-05 2.5849922e-05 4.0474881e-05 2.6858815e-05 -235.36583 0 Loop time of 0.202075 on 1 procs for 393 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.365138408 -235.365829061 -235.365829061 Force two-norm initial, final = 0.374324 4.73285e-07 Force max component initial, final = 0.315785 8.71388e-08 Final line search alpha, max atom move = 0.5 4.35694e-08 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15388 | 0.15388 | 0.15388 | 0.0 | 76.15 Neigh | 0.02029 | 0.02029 | 0.02029 | 0.0 | 10.04 Comm | 0.0075564 | 0.0075564 | 0.0075564 | 0.0 | 3.74 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.15 Other | | 0.01999 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526916 -235.35742 -235.35742 170.05689 106.45527 110.49189 293.2235 -235.35742 0 1527000 -235.36058 -235.36058 -2.3567297 -2.7488497 -2.9224816 -1.3988579 -235.36058 0 1527100 -235.36069 -235.36069 -0.010576082 0.069355741 0.15224019 -0.25332418 -235.36069 0 1527200 -235.36069 -235.36069 -0.60943011 -0.45016584 -0.48734423 -0.89078024 -235.36069 0 1527300 -235.36069 -235.36069 0.0053450217 0.017128214 0.0036502896 -0.0047434389 -235.36069 0 1527400 -235.36069 -235.36069 0.00104672 -0.0010052281 0.0059860075 -0.0018406195 -235.36069 0 1527467 -235.36069 -235.36069 -2.444425e-05 -1.8045463e-05 -2.2144777e-05 -3.3142511e-05 -235.36069 0 Loop time of 0.24611 on 1 procs for 551 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.357416389 -235.360692038 -235.360692038 Force two-norm initial, final = 0.717767 8.83427e-07 Force max component initial, final = 0.628039 2.36639e-07 Final line search alpha, max atom move = 0.5 1.1832e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16708 | 0.16708 | 0.16708 | 0.0 | 67.89 Neigh | 0.038803 | 0.038803 | 0.038803 | 0.0 | 15.77 Comm | 0.011483 | 0.011483 | 0.011483 | 0.0 | 4.67 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.18 Other | | 0.02822 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 189 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527467 -235.35097 -235.35097 177.05922 110.9907 120.24322 299.94375 -235.35097 0 1527500 -235.35328 -235.35328 -5.253215 -12.279682 -14.554963 11.075 -235.35328 0 1527600 -235.35346 -235.35346 12.523562 14.947924 15.640119 6.9826433 -235.35346 0 1527700 -235.3538 -235.3538 17.909872 16.251856 15.577298 21.900461 -235.3538 0 1527800 -235.35387 -235.35387 -7.529855 -3.9589124 -5.7925457 -12.838107 -235.35387 0 1527900 -235.35388 -235.35388 0.14834382 0.14638781 0.22912657 0.069517066 -235.35388 0 1528000 -235.35388 -235.35388 0.16432501 -0.08170856 0.35063246 0.22405113 -235.35388 0 1528100 -235.35388 -235.35388 0.10557707 0.092649424 0.13142235 0.092659449 -235.35388 0 1528200 -235.35388 -235.35388 0.019007322 0.033597704 0.0072000468 0.016224216 -235.35388 0 1528300 -235.35388 -235.35388 0.004016114 0.023804809 -0.0063620145 -0.0053944525 -235.35388 0 1528400 -235.35388 -235.35388 0.0031754842 0.0027090683 0.0041778167 0.0026395676 -235.35388 0 1528484 -235.35388 -235.35388 0.0012365854 0.0022612088 0.0010431071 0.00040544017 -235.35388 0 Loop time of 0.642886 on 1 procs for 1017 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.350973341 -235.353878463 -235.353878463 Force two-norm initial, final = 0.740355 5.4346e-06 Force max component initial, final = 0.642682 4.84775e-06 Final line search alpha, max atom move = 1 4.84775e-06 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38937 | 0.38937 | 0.38937 | 0.0 | 60.57 Neigh | 0.13334 | 0.13334 | 0.13334 | 0.0 | 20.74 Comm | 0.02303 | 0.02303 | 0.02303 | 0.0 | 3.58 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.12 Other | | 0.09619 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 472 Dangerous builds = 430 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528484 -235.33996 -235.33996 138.54598 74.694906 104.88006 236.06298 -235.33996 0 1528500 -235.34116 -235.34116 0.044494887 0.84359965 2.9507789 -3.6608939 -235.34116 0 1528600 -235.34134 -235.34134 -1.580452 -1.5916812 -1.6689147 -1.48076 -235.34134 0 1528700 -235.34136 -235.34136 0.10940925 0.070236066 0.23005253 0.027939163 -235.34136 0 1528800 -235.34136 -235.34136 -0.015212417 0.046622022 0.12538176 -0.21764104 -235.34136 0 1528900 -235.34136 -235.34136 0.029107436 0.028628388 0.060304325 -0.0016104037 -235.34136 0 1529000 -235.34136 -235.34136 0.00070552345 0.00075342818 0.00050165071 0.00086149145 -235.34136 0 1529043 -235.34136 -235.34136 -0.00073663738 -0.00086291527 -0.00074073573 -0.00060626113 -235.34136 0 Loop time of 0.218413 on 1 procs for 559 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339962369 -235.34135636 -235.34135636 Force two-norm initial, final = 0.581524 2.8516e-06 Force max component initial, final = 0.506001 1.85056e-06 Final line search alpha, max atom move = 1 1.85056e-06 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15198 | 0.15198 | 0.15198 | 0.0 | 69.58 Neigh | 0.025923 | 0.025923 | 0.025923 | 0.0 | 11.87 Comm | 0.010661 | 0.010661 | 0.010661 | 0.0 | 4.88 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.05 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.23 Other | | 0.02925 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 118 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529043 -235.31885 -235.31885 104.77464 33.117942 88.575634 192.63034 -235.31885 0 1529100 -235.31971 -235.31971 -4.0832822 -5.7986637 -2.4508599 -4.0003229 -235.31971 0 1529200 -235.31973 -235.31973 0.088251281 0.017057632 0.19210731 0.055588901 -235.31973 0 1529300 -235.31973 -235.31973 -0.087524554 -0.024130035 -0.13571613 -0.1027275 -235.31973 0 1529400 -235.31973 -235.31973 -0.011052371 -0.011183596 -0.0096652725 -0.012308246 -235.31973 0 1529462 -235.31973 -235.31973 -1.8640718e-05 -1.6931914e-06 -1.5866744e-05 -3.8362218e-05 -235.31973 0 Loop time of 0.289294 on 1 procs for 419 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318851567 -235.319730519 -235.319730519 Force two-norm initial, final = 0.464348 3.20443e-07 Force max component initial, final = 0.413016 8.22439e-08 Final line search alpha, max atom move = 1 8.22439e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22258 | 0.22258 | 0.22258 | 0.0 | 76.94 Neigh | 0.033473 | 0.033473 | 0.033473 | 0.0 | 11.57 Comm | 0.0083072 | 0.0083072 | 0.0083072 | 0.0 | 2.87 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.14 Other | | 0.02446 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 72 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 : 1529462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529462 -235.34874 -235.34874 -61.035869 -33.046934 -0.93216488 -149.12851 -235.34874 0 1529500 -235.34943 -235.34943 -4.252561 -4.3770231 -2.7731825 -5.6074775 -235.34943 0 1529600 -235.34946 -235.34946 -0.046246392 -0.54590325 0.26395946 0.14320461 -235.34946 0 1529700 -235.34946 -235.34946 0.029863223 -0.19129691 -0.27719119 0.55807776 -235.34946 0 1529800 -235.34946 -235.34946 0.0033114777 -0.0080338889 0.017931179 3.714284e-05 -235.34946 0 1529900 -235.34946 -235.34946 -0.0020548355 -0.0017860589 -0.002245833 -0.0021326146 -235.34946 0 1530000 -235.34946 -235.34946 -0.00057293832 -0.00019135739 -0.00062542728 -0.00090203029 -235.34946 0 1530100 -235.34946 -235.34946 -1.6023756e-06 1.067218e-07 -2.3594555e-06 -2.5543931e-06 -235.34946 0 1530185 -235.34946 -235.34946 -9.8842088e-09 -4.189537e-08 1.4000992e-08 -1.7582485e-09 -235.34946 0 Loop time of 0.263135 on 1 procs for 723 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.34873546 -235.349464871 -235.349464871 Force two-norm initial, final = 0.333241 2.94245e-10 Force max component initial, final = 0.319807 8.98361e-11 Final line search alpha, max atom move = 0.5 4.4918e-11 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17693 | 0.17693 | 0.17693 | 0.0 | 67.24 Neigh | 0.035115 | 0.035115 | 0.035115 | 0.0 | 13.35 Comm | 0.011238 | 0.011238 | 0.011238 | 0.0 | 4.27 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.20 Other | | 0.03921 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 90 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530185 -235.32069 -235.32069 68.486372 -16.091712 64.522175 157.02865 -235.32069 0 1530200 -235.32124 -235.32124 -10.496989 -8.2755205 -8.2581559 -14.957291 -235.32124 0 1530300 -235.32131 -235.32131 -1.8022802 -5.9265037 -4.7127997 5.2324629 -235.32131 0 1530400 -235.32139 -235.32139 1.1602403 4.1271946 4.5392934 -5.1857672 -235.32139 0 1530500 -235.32141 -235.32141 -0.12917425 -0.43391159 0.84900655 -0.8026177 -235.32141 0 1530600 -235.32141 -235.32141 0.036119503 0.11941182 0.084508648 -0.095561962 -235.32141 0 1530700 -235.32141 -235.32141 0.0041859977 0.011280492 -0.010188338 0.011465839 -235.32141 0 1530800 -235.32141 -235.32141 0.0003231965 -0.00358832 0.0024142892 0.0021436203 -235.32141 0 1530897 -235.32141 -235.32141 4.899667e-07 3.3988438e-06 -7.521553e-06 5.5926093e-06 -235.32141 0 Loop time of 0.582825 on 1 procs for 712 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.32069279 -235.321408178 -235.321408178 Force two-norm initial, final = 0.370614 6.10879e-07 Force max component initial, final = 0.336715 1.69839e-07 Final line search alpha, max atom move = 0.5 8.49195e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34314 | 0.34314 | 0.34314 | 0.0 | 58.88 Neigh | 0.11624 | 0.11624 | 0.11624 | 0.0 | 19.94 Comm | 0.034962 | 0.034962 | 0.034962 | 0.0 | 6.00 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.11 Other | | 0.08774 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 356 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530897 -235.28853 -235.28853 76.525294 -1.9798728 48.030984 183.52477 -235.28853 0 1530900 -235.2887 -235.2887 -43.077932 -40.774823 -40.79681 -47.662163 -235.2887 0 1531000 -235.28956 -235.28956 -5.4163247 -6.6657768 -6.1455864 -3.4376108 -235.28956 0 1531100 -235.28965 -235.28965 2.2766201 -0.18616522 2.0178688 4.9981567 -235.28965 0 1531200 -235.28968 -235.28968 -0.12213775 -0.19616152 -0.18695059 0.016698847 -235.28968 0 1531300 -235.28968 -235.28968 0.010737204 0.06597917 -0.043372135 0.0096045756 -235.28968 0 1531400 -235.28968 -235.28968 0.023937701 0.0402241 0.011250805 0.0203382 -235.28968 0 1531488 -235.28968 -235.28968 0.0046260026 -0.0017702682 0.0083428572 0.0073054188 -235.28968 0 Loop time of 0.61862 on 1 procs for 591 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.288530176 -235.289680008 -235.289680008 Force two-norm initial, final = 0.414303 2.42181e-05 Force max component initial, final = 0.393577 1.7894e-05 Final line search alpha, max atom move = 1 1.7894e-05 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31589 | 0.31589 | 0.31589 | 0.0 | 51.06 Neigh | 0.18669 | 0.18669 | 0.18669 | 0.0 | 30.18 Comm | 0.050454 | 0.050454 | 0.050454 | 0.0 | 8.16 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.10 Other | | 0.06488 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 341 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531488 -235.26165 -235.26165 114.56582 64.603958 38.54443 240.54908 -235.26165 0 1531500 -235.26375 -235.26375 5.6680872 -9.6900237 21.210401 5.4838844 -235.26375 0 1531600 -235.26409 -235.26409 -1.8419006 -1.8714954 -4.6732835 1.0190771 -235.26409 0 1531700 -235.2641 -235.2641 -0.011927494 -0.50711313 0.35637706 0.11495359 -235.2641 0 1531800 -235.2641 -235.2641 0.052446116 -0.12690254 0.15434121 0.12989968 -235.2641 0 1531900 -235.2641 -235.2641 -0.027941597 -0.054036267 -0.0427127 0.012924176 -235.2641 0 1532000 -235.2641 -235.2641 -0.013294467 -0.011922634 -0.033254061 0.0052932946 -235.2641 0 1532100 -235.2641 -235.2641 -0.0051425441 -0.0046905892 -0.0035006876 -0.0072363555 -235.2641 0 1532118 -235.2641 -235.2641 -0.00063826572 0.0003990183 0.0013668508 -0.0036806663 -235.2641 0 Loop time of 0.252958 on 1 procs for 630 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.261652737 -235.264095234 -235.264095234 Force two-norm initial, final = 0.551687 9.34639e-06 Force max component initial, final = 0.515939 7.89312e-06 Final line search alpha, max atom move = 1 7.89312e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18334 | 0.18334 | 0.18334 | 0.0 | 72.48 Neigh | 0.02072 | 0.02072 | 0.02072 | 0.0 | 8.19 Comm | 0.012002 | 0.012002 | 0.012002 | 0.0 | 4.74 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.05 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.23 Other | | 0.03619 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 92 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532118 -235.2514 -235.2514 129.81058 116.76996 27.696784 244.96499 -235.2514 0 1532200 -235.25407 -235.25407 0.41072475 -0.14542326 0.039119652 1.3384779 -235.25407 0 1532300 -235.2541 -235.2541 0.045509497 -0.049714354 0.089665568 0.096577278 -235.2541 0 1532400 -235.2541 -235.2541 0.02120945 -0.41170199 0.20334328 0.27198707 -235.2541 0 1532500 -235.2541 -235.2541 0.030428573 -0.1914648 0.15075868 0.13199184 -235.2541 0 1532600 -235.2541 -235.2541 -0.0027914906 -0.0029250313 -0.01300809 0.0075586496 -235.2541 0 1532700 -235.2541 -235.2541 -0.01295968 -0.010132768 -0.014922329 -0.013823943 -235.2541 0 1532800 -235.2541 -235.2541 -0.0038149513 -0.0026749958 -0.0039926135 -0.0047772447 -235.2541 0 1532856 -235.2541 -235.2541 0.016130914 0.012753933 0.014383046 0.021255764 -235.2541 0 Loop time of 0.449532 on 1 procs for 738 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.251401557 -235.254098234 -235.254098234 Force two-norm initial, final = 0.596382 6.19256e-05 Force max component initial, final = 0.525533 4.55966e-05 Final line search alpha, max atom move = 1 4.55966e-05 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29014 | 0.29014 | 0.29014 | 0.0 | 64.54 Neigh | 0.07364 | 0.07364 | 0.07364 | 0.0 | 16.38 Comm | 0.01321 | 0.01321 | 0.01321 | 0.0 | 2.94 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.15 Other | | 0.07175 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532856 -235.25272 -235.25272 32.596328 18.681885 11.113953 67.993147 -235.25272 0 1532900 -235.25288 -235.25288 0.51843447 1.5672675 -0.24846077 0.23649668 -235.25288 0 1533000 -235.25289 -235.25289 -1.4476038 -1.4162913 -1.6073214 -1.3191988 -235.25289 0 1533100 -235.25289 -235.25289 -0.0067447055 -0.018646222 0.021173077 -0.022760971 -235.25289 0 1533200 -235.25289 -235.25289 -0.029025494 -0.013675213 -0.010165019 -0.063236249 -235.25289 0 1533300 -235.25289 -235.25289 2.4816835e-05 -0.00024357613 0.00023671826 8.1308376e-05 -235.25289 0 1533400 -235.25289 -235.25289 1.7391917e-05 -1.1399681e-05 -6.5648512e-06 7.0140283e-05 -235.25289 0 1533500 -235.25289 -235.25289 0.00010424269 0.00010424466 0.00011039044 9.8092986e-05 -235.25289 0 1533564 -235.25289 -235.25289 -2.374861e-07 -4.0618316e-07 -2.3679841e-08 -2.825953e-07 -235.25289 0 Loop time of 0.204073 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.252719631 -235.252887061 -235.252887061 Force two-norm initial, final = 0.156056 1.36376e-08 Force max component initial, final = 0.145906 2.82798e-09 Final line search alpha, max atom move = 0.5 1.41399e-09 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15791 | 0.15791 | 0.15791 | 0.0 | 77.38 Neigh | 0.0076826 | 0.0076826 | 0.0076826 | 0.0 | 3.76 Comm | 0.0091336 | 0.0091336 | 0.0091336 | 0.0 | 4.48 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.05 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.25 Other | | 0.02873 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533564 -235.25257 -235.25257 6.1849666 1.0594312 3.0101917 14.485277 -235.25257 0 1533600 -235.25258 -235.25258 -0.11388109 0.64569224 -0.80918726 -0.17814824 -235.25258 0 1533700 -235.25258 -235.25258 -0.22136517 -0.45650774 0.070550448 -0.27813823 -235.25258 0 1533800 -235.25258 -235.25258 0.077874576 0.086826052 0.02787936 0.11891832 -235.25258 0 1533900 -235.25258 -235.25258 -0.0011360404 -0.0094851137 -0.0042088421 0.010285835 -235.25258 0 1534000 -235.25258 -235.25258 6.1141445e-05 0.0002158933 0.00048882826 -0.00052129722 -235.25258 0 1534100 -235.25258 -235.25258 -0.0034744324 -0.0037702675 -0.0041157352 -0.0025372945 -235.25258 0 1534200 -235.25258 -235.25258 0.0002782374 -2.8086103e-05 -3.2035488e-05 0.0008948338 -235.25258 0 1534300 -235.25258 -235.25258 4.5757014e-05 5.0691894e-05 5.6253224e-05 3.0325923e-05 -235.25258 0 1534400 -235.25258 -235.25258 -3.0779927e-05 -4.0680023e-05 -3.1316374e-05 -2.0343384e-05 -235.25258 0 1534447 -235.25258 -235.25258 1.7727012e-06 2.1271548e-06 3.4581163e-06 -2.6716762e-07 -235.25258 0 Loop time of 0.268628 on 1 procs for 883 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 = -235.252572648 -235.252579755 -235.252579755 Force two-norm initial, final = 0.0323956 9.58684e-09 Force max component initial, final = 0.0310853 7.42121e-09 Final line search alpha, max atom move = 1 7.42121e-09 Iterations, force evaluations = 883 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2114 | 0.2114 | 0.2114 | 0.0 | 78.70 Neigh | 0.0059769 | 0.0059769 | 0.0059769 | 0.0 | 2.22 Comm | 0.011638 | 0.011638 | 0.011638 | 0.0 | 4.33 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.06 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.25 Other | | 0.03879 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 22 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 : 1534447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534447 -235.25298 -235.25298 -8.2120967 -1.3741153 -3.9678243 -19.294351 -235.25298 0 1534500 -235.25299 -235.25299 0.66133915 0.53667578 -0.50102586 1.9483675 -235.25299 0 1534600 -235.25299 -235.25299 0.01245147 0.0024752598 0.041764116 -0.0068849651 -235.25299 0 1534700 -235.25299 -235.25299 -0.01109295 -0.010410428 -0.015789954 -0.0070784675 -235.25299 0 1534800 -235.25299 -235.25299 -0.002689789 0.0070994044 0.00019161533 -0.015360387 -235.25299 0 1534832 -235.25299 -235.25299 1.7728385e-06 0.00011161326 -0.00010545965 -8.3509332e-07 -235.25299 0 Loop time of 0.196245 on 1 procs for 385 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.252981124 -235.252993939 -235.252993939 Force two-norm initial, final = 0.0431277 6.14489e-07 Force max component initial, final = 0.0414059 2.39516e-07 Final line search alpha, max atom move = 0.5 1.19758e-07 Iterations, force evaluations = 385 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16936 | 0.16936 | 0.16936 | 0.0 | 86.30 Neigh | 0.004034 | 0.004034 | 0.004034 | 0.0 | 2.06 Comm | 0.0053463 | 0.0053463 | 0.0053463 | 0.0 | 2.72 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.14 Other | | 0.01716 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 22 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 : 1534832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534832 -235.25437 -235.25437 -37.852202 -24.241197 -11.398606 -77.916804 -235.25437 0 1534900 -235.25455 -235.25455 -9.5289402 -12.629602 -12.204423 -3.7527951 -235.25455 0 1535000 -235.2546 -235.2546 -0.99348655 1.1910534 0.89492412 -5.0664372 -235.2546 0 1535100 -235.25463 -235.25463 -0.53417376 -0.82242121 -0.68816351 -0.091936556 -235.25463 0 1535200 -235.25464 -235.25464 -0.090866279 -0.1424706 -0.09201861 -0.038109627 -235.25464 0 1535300 -235.25464 -235.25464 -0.00042234682 0.019099073 -0.024250207 0.0038840931 -235.25464 0 1535400 -235.25464 -235.25464 -1.5799407e-05 -0.00040020365 -0.00077665418 0.0011294596 -235.25464 0 1535500 -235.25464 -235.25464 0.00048996031 0.00054053813 0.0006100837 0.00031925909 -235.25464 0 1535585 -235.25464 -235.25464 -4.1180693e-08 1.9166055e-07 8.0041985e-08 -3.9524462e-07 -235.25464 0 Loop time of 0.321931 on 1 procs for 753 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.254369938 -235.254636719 -235.254636719 Force two-norm initial, final = 0.180143 3.35838e-08 Force max component initial, final = 0.167208 7.67091e-09 Final line search alpha, max atom move = 0.5 3.83545e-09 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18544 | 0.18544 | 0.18544 | 0.0 | 57.60 Neigh | 0.082056 | 0.082056 | 0.082056 | 0.0 | 25.49 Comm | 0.017631 | 0.017631 | 0.017631 | 0.0 | 5.48 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.18 Other | | 0.03609 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 374 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535585 -235.26427 -235.26427 -120.7054 -109.25296 -22.230287 -230.63295 -235.26427 0 1535600 -235.26578 -235.26578 -188.47597 -229.16187 -210.04525 -126.22078 -235.26578 0 1535700 -235.26702 -235.26702 -3.6061769 -3.7805385 -0.12163791 -6.9163542 -235.26702 0 1535800 -235.26704 -235.26704 -0.18054321 -0.66366841 0.45618207 -0.33414328 -235.26704 0 1535900 -235.26704 -235.26704 0.19818009 0.23830141 0.40696532 -0.050726474 -235.26704 0 1536000 -235.26704 -235.26704 -0.0015851945 0.00051797481 -0.0052767524 3.1939937e-06 -235.26704 0 1536100 -235.26704 -235.26704 -0.0002292497 0.00037391292 -0.00039201402 -0.00066964802 -235.26704 0 1536200 -235.26704 -235.26704 -0.0019314584 -0.00033416408 -0.0029515783 -0.0025086327 -235.26704 0 1536300 -235.26704 -235.26704 0.00084575263 0.00043871438 0.00055490375 0.0015436398 -235.26704 0 1536330 -235.26704 -235.26704 5.9751951e-06 -2.2538676e-06 1.6693135e-05 3.4863179e-06 -235.26704 0 Loop time of 0.265197 on 1 procs for 745 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.264265294 -235.267040279 -235.267040279 Force two-norm initial, final = 0.560122 1.12008e-07 Force max component initial, final = 0.494899 3.57894e-08 Final line search alpha, max atom move = 0.5 1.78947e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18774 | 0.18774 | 0.18774 | 0.0 | 70.79 Neigh | 0.02853 | 0.02853 | 0.02853 | 0.0 | 10.76 Comm | 0.012529 | 0.012529 | 0.012529 | 0.0 | 4.72 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.05 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.23 Other | | 0.03566 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 131 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 : 1536330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536330 -235.29193 -235.29193 -110.4843 -66.38524 -31.120265 -233.9474 -235.29193 0 1536400 -235.29364 -235.29364 26.965312 17.771137 20.802835 42.321965 -235.29364 0 1536500 -235.29403 -235.29403 -11.832772 -14.839577 -13.637259 -7.0214811 -235.29403 0 1536600 -235.29411 -235.29411 -1.5296321 1.8439713 0.61653868 -7.0494062 -235.29411 0 1536700 -235.29424 -235.29424 -3.7156274 -12.605831 -4.9223046 6.3812532 -235.29424 0 1536800 -235.29427 -235.29427 -0.016346056 0.42458704 0.26170032 -0.73532553 -235.29427 0 1536900 -235.29427 -235.29427 0.10594642 0.12726596 0.08483568 0.10573761 -235.29427 0 1537000 -235.29427 -235.29427 -0.014139871 0.029283618 0.031985005 -0.10368824 -235.29427 0 1537100 -235.29427 -235.29427 0.00021087366 0.0013199052 0.00091892711 -0.0016062114 -235.29427 0 1537200 -235.29427 -235.29427 -2.2121396e-05 -7.60947e-05 -0.00018222762 0.00019195814 -235.29427 0 1537300 -235.29427 -235.29427 -7.3916338e-06 3.8455421e-05 0.00010893141 -0.00016956173 -235.29427 0 1537392 -235.29427 -235.29427 -4.6933889e-06 2.021675e-06 -5.4157195e-07 -1.556027e-05 -235.29427 0 Loop time of 0.660752 on 1 procs for 1062 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.291934099 -235.29426985 -235.29426985 Force two-norm initial, final = 0.536713 5.94447e-08 Force max component initial, final = 0.501876 3.33866e-08 Final line search alpha, max atom move = 0.5 1.66933e-08 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33826 | 0.33826 | 0.33826 | 0.0 | 51.19 Neigh | 0.20171 | 0.20171 | 0.20171 | 0.0 | 30.53 Comm | 0.052906 | 0.052906 | 0.052906 | 0.0 | 8.01 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.14 Other | | 0.0668 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 631 Dangerous builds = 567 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537392 -235.32496 -235.32496 -70.801026 2.2319076 -42.059182 -172.5758 -235.32496 0 1537400 -235.32521 -235.32521 -13.002117 -26.356392 -22.811639 10.161681 -235.32521 0 1537500 -235.32599 -235.32599 0.56397066 0.95276208 1.3092704 -0.57012051 -235.32599 0 1537600 -235.326 -235.326 -0.49199579 -0.41683901 -0.56389144 -0.49525694 -235.326 0 1537700 -235.326 -235.326 0.0094922113 -0.0029916559 0.01924501 0.012223279 -235.326 0 1537759 -235.326 -235.326 -0.010233452 -0.011482434 -0.010364531 -0.0088533897 -235.326 0 Loop time of 0.154592 on 1 procs for 367 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 = -235.324959453 -235.325996624 -235.325996624 Force two-norm initial, final = 0.387976 4.18037e-05 Force max component initial, final = 0.370138 2.46176e-05 Final line search alpha, max atom move = 1 2.46176e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10184 | 0.10184 | 0.10184 | 0.0 | 65.88 Neigh | 0.02546 | 0.02546 | 0.02546 | 0.0 | 16.47 Comm | 0.0076482 | 0.0076482 | 0.0076482 | 0.0 | 4.95 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.05 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.22 Other | | 0.01922 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 110 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 : 1537759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537759 -235.35224 -235.35224 -70.187288 6.8782653 -65.686742 -151.75339 -235.35224 0 1537800 -235.35287 -235.35287 -3.4100421 -2.9809969 -3.5756295 -3.6735 -235.35287 0 1537900 -235.35292 -235.35292 0.32954984 0.36872573 0.33662524 0.28329856 -235.35292 0 1538000 -235.35292 -235.35292 -0.10413896 -0.15328429 -0.1178663 -0.041266291 -235.35292 0 1538100 -235.35292 -235.35292 -0.016132776 0.029916119 0.011508506 -0.089822954 -235.35292 0 1538200 -235.35292 -235.35292 -0.029981182 -0.036696228 -0.02901818 -0.024229139 -235.35292 0 1538300 -235.35292 -235.35292 -0.0007657824 -0.00026936298 0.0016267873 -0.0036547716 -235.35292 0 1538400 -235.35292 -235.35292 0.0060683019 0.0060064999 0.0074341891 0.0047642167 -235.35292 0 1538500 -235.35292 -235.35292 -0.0015899535 -0.0012414618 -0.0015240832 -0.0020043155 -235.35292 0 1538545 -235.35292 -235.35292 -5.6612997e-06 -4.0179821e-06 -7.0831025e-06 -5.8828146e-06 -235.35292 0 Loop time of 0.272457 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.352238187 -235.352922817 -235.352922817 Force two-norm initial, final = 0.359359 8.68687e-08 Force max component initial, final = 0.325437 2.77431e-08 Final line search alpha, max atom move = 0.5 1.38716e-08 Iterations, force evaluations = 786 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19958 | 0.19958 | 0.19958 | 0.0 | 73.25 Neigh | 0.021405 | 0.021405 | 0.021405 | 0.0 | 7.86 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 4.71 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.05 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.24 Other | | 0.03787 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538545 -235.36966 -235.36966 -104.69516 -36.10245 -96.629481 -181.35355 -235.36966 0 1538600 -235.3705 -235.3705 -1.4132227 -1.2061662 -1.1592672 -1.8742346 -235.3705 0 1538700 -235.37055 -235.37055 -1.1015171 -1.9058735 -1.1034161 -0.29526167 -235.37055 0 1538800 -235.37055 -235.37055 0.21561033 0.2090653 0.20507882 0.23268689 -235.37055 0 1538900 -235.37055 -235.37055 0.0017711891 0.00094693309 0.0024861828 0.0018804513 -235.37055 0 1539000 -235.37055 -235.37055 0.00025456247 0.00027513765 0.00050176317 -1.3213401e-05 -235.37055 0 1539100 -235.37055 -235.37055 6.2897196e-07 6.9869935e-05 -4.240366e-05 -2.5579359e-05 -235.37055 0 Loop time of 0.206531 on 1 procs for 555 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 = -235.369663286 -235.370550529 -235.370550529 Force two-norm initial, final = 0.451199 2.83958e-07 Force max component initial, final = 0.388865 1.4974e-07 Final line search alpha, max atom move = 1 1.4974e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14895 | 0.14895 | 0.14895 | 0.0 | 72.12 Neigh | 0.019068 | 0.019068 | 0.019068 | 0.0 | 9.23 Comm | 0.009753 | 0.009753 | 0.009753 | 0.0 | 4.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.05 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.24 Other | | 0.02816 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 96 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 : 1539100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539100 -235.37846 -235.37846 -143.76581 -78.589099 -123.03846 -229.66986 -235.37846 0 1539200 -235.37958 -235.37958 -7.0072397 -16.220511 -17.988498 13.18729 -235.37958 0 1539300 -235.37983 -235.37983 6.4793094 8.9896811 9.4467896 1.0014574 -235.37983 0 1539400 -235.37992 -235.37992 -7.8564722 -6.6162923 -6.3378345 -10.61529 -235.37992 0 1539500 -235.38013 -235.38013 -16.474488 -21.593988 -8.9486792 -18.880798 -235.38013 0 1539600 -235.38016 -235.38016 -0.77848752 -0.79073822 -0.74410754 -0.80061679 -235.38016 0 1539700 -235.38016 -235.38016 0.072579586 0.004417441 0.010564564 0.20275675 -235.38016 0 1539800 -235.38016 -235.38016 0.061073302 -0.034894421 0.050173374 0.16794095 -235.38016 0 1539900 -235.38016 -235.38016 0.0013889002 -0.016506897 0.030627306 -0.0099537084 -235.38016 0 1540000 -235.38016 -235.38016 -0.00057665519 -0.00083971859 -0.00029157953 -0.00059866744 -235.38016 0 1540100 -235.38016 -235.38016 1.2847654e-08 2.8942006e-07 5.2185415e-07 -7.7273125e-07 -235.38016 0 1540200 -235.38016 -235.38016 1.819364e-08 -1.0059185e-08 3.4685161e-09 6.1171589e-08 -235.38016 0 1540278 -235.38016 -235.38016 1.7864461e-08 8.2446187e-09 2.6620477e-08 1.8728287e-08 -235.38016 0 Loop time of 0.630954 on 1 procs for 1178 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.378461881 -235.380162644 -235.380162644 Force two-norm initial, final = 0.588543 8.53903e-11 Force max component initial, final = 0.492365 5.7063e-11 Final line search alpha, max atom move = 1 5.7063e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31176 | 0.31176 | 0.31176 | 0.0 | 49.41 Neigh | 0.22193 | 0.22193 | 0.22193 | 0.0 | 35.17 Comm | 0.032981 | 0.032981 | 0.032981 | 0.0 | 5.23 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.17 Other | | 0.06305 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 741 Dangerous builds = 688 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540278 -235.38328 -235.38328 -162.15243 -100.0931 -120.3847 -265.97949 -235.38328 0 1540300 -235.3841 -235.3841 -16.331061 -37.328367 -42.699705 31.034887 -235.3841 0 1540400 -235.38539 -235.38539 21.623785 30.160167 32.786164 1.9250248 -235.38539 0 1540500 -235.38574 -235.38574 -12.287419 -11.545137 -11.312553 -14.004568 -235.38574 0 1540600 -235.38587 -235.38587 -2.694351 -7.0743641 -8.492835 7.484146 -235.38587 0 1540700 -235.38614 -235.38614 -3.2165806 -4.420474 -4.8522 -0.37706771 -235.38614 0 1540800 -235.38623 -235.38623 -2.6325964 -5.5872286 -6.6058329 4.2952725 -235.38623 0 1540900 -235.38623 -235.38623 0.1242402 0.42946081 -0.034917174 -0.021823039 -235.38623 0 1541000 -235.38624 -235.38624 -0.047453837 -0.15811241 -0.10304351 0.11879441 -235.38624 0 1541100 -235.38624 -235.38624 -0.041490552 -0.15855427 -0.020756632 0.054839243 -235.38624 0 1541200 -235.38624 -235.38624 -0.01602684 -0.021522909 -0.011311397 -0.015246213 -235.38624 0 1541300 -235.38624 -235.38624 -0.019032598 -0.012858827 -0.019124012 -0.025114956 -235.38624 0 1541400 -235.38624 -235.38624 -0.0071524557 0.0063134262 -0.042117535 0.014346742 -235.38624 0 1541500 -235.38624 -235.38624 -0.0040803239 -0.0044990118 -0.0054938217 -0.0022481383 -235.38624 0 1541600 -235.38624 -235.38624 -7.7438165e-05 -0.00040319671 0.00040188199 -0.00023099978 -235.38624 0 1541602 -235.38624 -235.38624 -2.4440155e-05 -6.8089918e-05 -6.4025314e-05 5.8794768e-05 -235.38624 0 Loop time of 0.795158 on 1 procs for 1324 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.383282923 -235.386235497 -235.386235497 Force two-norm initial, final = 0.668823 4.33779e-07 Force max component initial, final = 0.57003 1.45843e-07 Final line search alpha, max atom move = 1 1.45843e-07 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46281 | 0.46281 | 0.46281 | 0.0 | 58.20 Neigh | 0.17122 | 0.17122 | 0.17122 | 0.0 | 21.53 Comm | 0.034151 | 0.034151 | 0.034151 | 0.0 | 4.29 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.15 Other | | 0.1256 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 808 Dangerous builds = 709 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541602 -235.38718 -235.38718 -141.61468 -84.049028 -106.04072 -234.75428 -235.38718 0 1541700 -235.38884 -235.38884 24.017712 27.986087 30.398452 13.668596 -235.38884 0 1541800 -235.38911 -235.38911 -11.288231 -10.316808 -9.7618487 -13.786036 -235.38911 0 1541900 -235.3892 -235.3892 -2.0447278 -4.0018655 -5.289329 3.1570111 -235.3892 0 1542000 -235.38938 -235.38938 -1.6923394 -2.0390446 -2.2848027 -0.75317086 -235.38938 0 1542100 -235.38942 -235.38942 -2.8264971 -4.1619151 -1.2557394 -3.0618368 -235.38942 0 1542200 -235.38943 -235.38943 -0.098615927 0.06992913 -0.13328975 -0.23248716 -235.38943 0 1542300 -235.38943 -235.38943 0.016065922 -0.042123016 0.25177956 -0.16145878 -235.38943 0 1542400 -235.38943 -235.38943 0.019450048 0.027719511 0.017243895 0.013386738 -235.38943 0 1542460 -235.38943 -235.38943 0.0058557952 0.0026496162 0.0077733206 0.0071444487 -235.38943 0 Loop time of 0.510656 on 1 procs for 858 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.387175128 -235.389425757 -235.389425757 Force two-norm initial, final = 0.587478 2.50242e-05 Force max component initial, final = 0.502924 1.665e-05 Final line search alpha, max atom move = 1 1.665e-05 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27708 | 0.27708 | 0.27708 | 0.0 | 54.26 Neigh | 0.15401 | 0.15401 | 0.15401 | 0.0 | 30.16 Comm | 0.025744 | 0.025744 | 0.025744 | 0.0 | 5.04 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.14 Other | | 0.05297 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 713 Dangerous builds = 640 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542460 -235.38115 -235.38115 -64.953703 -34.39074 -75.63616 -84.834208 -235.38115 0 1542500 -235.38131 -235.38131 4.036237 -1.4505905 2.4761276 11.083174 -235.38131 0 1542600 -235.38133 -235.38133 -0.0801482 -0.37791497 0.44913919 -0.31166882 -235.38133 0 1542700 -235.38133 -235.38133 -0.077598867 -0.0032739946 -0.37544544 0.14592283 -235.38133 0 1542800 -235.38133 -235.38133 -0.10656462 -0.040431337 -0.20225723 -0.077005288 -235.38133 0 1542900 -235.38133 -235.38133 -0.0011464811 -0.004346177 0.0021255795 -0.0012188458 -235.38133 0 1542909 -235.38133 -235.38133 0.0056949613 0.0070555421 0.0039845495 0.0060447921 -235.38133 0 Loop time of 0.365076 on 1 procs for 449 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381146448 -235.381330823 -235.381330823 Force two-norm initial, final = 0.255279 2.57176e-05 Force max component initial, final = 0.181688 1.51061e-05 Final line search alpha, max atom move = 1 1.51061e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27083 | 0.27083 | 0.27083 | 0.0 | 74.18 Neigh | 0.038886 | 0.038886 | 0.038886 | 0.0 | 10.65 Comm | 0.022079 | 0.022079 | 0.022079 | 0.0 | 6.05 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.13 Other | | 0.0327 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 71 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542909 -235.35737 -235.35737 25.845161 7.5690496 -21.761112 91.727544 -235.35737 0 1543000 -235.35809 -235.35809 -1.0143923 -0.89474113 -1.1819241 -0.96651175 -235.35809 0 1543100 -235.35809 -235.35809 -0.082862429 -0.045370866 0.059046936 -0.26226336 -235.35809 0 1543200 -235.35809 -235.35809 -0.040015646 -0.057029006 0.042418198 -0.10543613 -235.35809 0 1543300 -235.35809 -235.35809 -0.058625005 -0.055340972 -0.054648986 -0.065885058 -235.35809 0 1543400 -235.35809 -235.35809 -0.0003933892 -0.00021721522 0.0020829931 -0.0030459454 -235.35809 0 1543500 -235.35809 -235.35809 -1.8436398e-05 5.3204467e-06 -0.00013719693 7.6567285e-05 -235.35809 0 1543600 -235.35809 -235.35809 -1.2342241e-06 -2.1774666e-06 3.1607537e-06 -4.6859595e-06 -235.35809 0 1543616 -235.35809 -235.35809 5.6020135e-07 6.2415819e-07 5.2788612e-07 5.2855974e-07 -235.35809 0 Loop time of 0.50388 on 1 procs for 707 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.357365357 -235.35809007 -235.35809007 Force two-norm initial, final = 0.210972 4.49182e-09 Force max component initial, final = 0.196424 1.33676e-09 Final line search alpha, max atom move = 0.5 6.6838e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33523 | 0.33523 | 0.33523 | 0.0 | 66.53 Neigh | 0.055497 | 0.055497 | 0.055497 | 0.0 | 11.01 Comm | 0.029647 | 0.029647 | 0.029647 | 0.0 | 5.88 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.12 Other | | 0.08278 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1543616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543616 -235.32431 -235.32431 162.73896 84.6148 87.522391 316.07968 -235.32431 0 1543700 -235.33013 -235.33013 -3.0859499 -4.3857942 -5.7098078 0.83775238 -235.33013 0 1543800 -235.33047 -235.33047 -0.58769306 0.92481573 -1.6491982 -1.0386967 -235.33047 0 1543900 -235.33048 -235.33048 -0.15747572 0.036717932 -0.42262298 -0.086522105 -235.33048 0 1544000 -235.33048 -235.33048 -0.022077686 0.04831349 -0.022615319 -0.091931229 -235.33048 0 1544100 -235.33048 -235.33048 -0.081210597 -0.12429432 -0.05421477 -0.065122699 -235.33048 0 1544200 -235.33048 -235.33048 -0.017414838 -1.1485473e-05 -0.037095276 -0.015137753 -235.33048 0 1544300 -235.33048 -235.33048 -0.0016567451 0.0024689539 0.00063010823 -0.0080692976 -235.33048 0 1544349 -235.33048 -235.33048 -5.7133323e-05 -9.7281852e-05 -0.00010856557 3.4447458e-05 -235.33048 0 Loop time of 0.472656 on 1 procs for 733 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.324305122 -235.330484756 -235.330484756 Force two-norm initial, final = 0.739573 4.93675e-07 Force max component initial, final = 0.676894 2.32595e-07 Final line search alpha, max atom move = 1 2.32595e-07 Iterations, force evaluations = 733 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2639 | 0.2639 | 0.2639 | 0.0 | 55.83 Neigh | 0.13484 | 0.13484 | 0.13484 | 0.0 | 28.53 Comm | 0.023376 | 0.023376 | 0.023376 | 0.0 | 4.95 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.12 Other | | 0.04984 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 250 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544349 -235.30625 -235.30625 248.35895 132.99361 175.67728 436.40597 -235.30625 0 1544400 -235.31497 -235.31497 -19.769572 -25.832975 -26.652037 -6.8237043 -235.31497 0 1544500 -235.31501 -235.31501 -0.20488687 1.9383529 2.7998521 -5.3528656 -235.31501 0 1544600 -235.31536 -235.31536 2.7585465 2.925956 2.4056264 2.9440573 -235.31536 0 1544700 -235.31538 -235.31538 0.001846058 -0.045865753 0.037453441 0.013950486 -235.31538 0 1544800 -235.31538 -235.31538 -0.098413961 -0.3135566 -0.21619637 0.23451109 -235.31538 0 1544900 -235.31538 -235.31538 -0.084499347 -0.12993465 -0.016137106 -0.10742629 -235.31538 0 1545000 -235.31538 -235.31538 -0.096700265 -0.05059566 -0.071965201 -0.16753993 -235.31538 0 1545100 -235.31538 -235.31538 0.06007786 0.017878259 0.061795427 0.1005599 -235.31538 0 1545200 -235.31538 -235.31538 0.00038556466 7.9159096e-05 6.7217486e-06 0.0010708131 -235.31538 0 1545300 -235.31538 -235.31538 6.8431642e-06 5.2622284e-05 5.8982481e-05 -9.1075272e-05 -235.31538 0 1545400 -235.31538 -235.31538 -2.7289159e-05 -0.00013524444 3.9612787e-05 1.3764174e-05 -235.31538 0 1545421 -235.31538 -235.31538 -1.8103488e-07 -1.5771616e-07 -2.4336637e-07 -1.4202211e-07 -235.31538 0 Loop time of 0.444325 on 1 procs for 1072 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.306253791 -235.315380121 -235.315380121 Force two-norm initial, final = 1.062 1.47709e-08 Force max component initial, final = 0.935065 3.5085e-09 Final line search alpha, max atom move = 0.5 1.75425e-09 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28677 | 0.28677 | 0.28677 | 0.0 | 64.54 Neigh | 0.082615 | 0.082615 | 0.082615 | 0.0 | 18.59 Comm | 0.022202 | 0.022202 | 0.022202 | 0.0 | 5.00 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.04 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.19 Other | | 0.0517 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 372 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545421 -235.29964 -235.29964 179.70772 104.70915 135.755 298.65902 -235.29964 0 1545500 -235.30189 -235.30189 -5.5747143 -5.2783904 -5.3850409 -6.0607116 -235.30189 0 1545600 -235.30195 -235.30195 3.4615559 3.350487 3.6194156 3.4147651 -235.30195 0 1545700 -235.30195 -235.30195 0.013295907 -0.17345693 0.015466975 0.19787768 -235.30195 0 1545800 -235.30195 -235.30195 -0.11140276 -0.047661199 -0.10972483 -0.17682226 -235.30195 0 1545900 -235.30195 -235.30195 0.045551801 0.048219156 0.017198522 0.071237726 -235.30195 0 1546000 -235.30195 -235.30195 0.0097879521 -0.00039771968 0.011911178 0.017850398 -235.30195 0 1546093 -235.30195 -235.30195 0.0006420257 -0.0021186121 0.0013778955 0.0026667937 -235.30195 0 Loop time of 0.280808 on 1 procs for 672 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.299644882 -235.301954707 -235.301954707 Force two-norm initial, final = 0.74429 1.07237e-05 Force max component initial, final = 0.640328 5.71691e-06 Final line search alpha, max atom move = 1 5.71691e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1869 | 0.1869 | 0.1869 | 0.0 | 66.56 Neigh | 0.045598 | 0.045598 | 0.045598 | 0.0 | 16.24 Comm | 0.012437 | 0.012437 | 0.012437 | 0.0 | 4.43 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.04 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.22 Other | | 0.03516 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 139 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546093 -235.27986 -235.27986 174.60878 98.633363 140.91913 284.27385 -235.27986 0 1546100 -235.28108 -235.28108 71.739771 104.26314 41.553671 69.402501 -235.28108 0 1546200 -235.28151 -235.28151 -0.36028405 0.053819568 0.086984065 -1.2216558 -235.28151 0 1546300 -235.28156 -235.28156 -0.30935133 -0.87217994 0.43375189 -0.48962592 -235.28156 0 1546400 -235.28157 -235.28157 -0.1000262 -0.073347297 -0.12398346 -0.10274785 -235.28157 0 1546500 -235.28157 -235.28157 0.0084072974 0.0086696022 0.0083188083 0.0082334817 -235.28157 0 1546557 -235.28157 -235.28157 0.0089434064 0.0065436139 0.009361112 0.010925493 -235.28157 0 Loop time of 0.200038 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.279858317 -235.281567298 -235.281567298 Force two-norm initial, final = 0.717292 3.48584e-05 Force max component initial, final = 0.609684 2.34301e-05 Final line search alpha, max atom move = 1 2.34301e-05 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12115 | 0.12115 | 0.12115 | 0.0 | 60.57 Neigh | 0.044808 | 0.044808 | 0.044808 | 0.0 | 22.40 Comm | 0.010643 | 0.010643 | 0.010643 | 0.0 | 5.32 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.19 Other | | 0.02297 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 212 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 : 1546557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546557 -235.25182 -235.25182 179.8593 95.073665 143.52682 300.97742 -235.25182 0 1546600 -235.25365 -235.25365 0.61102634 1.0135458 3.3177917 -2.4982585 -235.25365 0 1546700 -235.25374 -235.25374 0.026289014 -0.060082226 -0.042229837 0.18117911 -235.25374 0 1546800 -235.25375 -235.25375 -0.95832329 -0.86764613 -0.86156121 -1.1457625 -235.25375 0 1546900 -235.25375 -235.25375 0.16597106 -0.079219476 0.23497496 0.3421577 -235.25375 0 1547000 -235.25375 -235.25375 -0.11457027 -0.034673899 -0.1419415 -0.16709542 -235.25375 0 1547100 -235.25375 -235.25375 -0.0027436962 -0.00056076039 0.00015125272 -0.0078215811 -235.25375 0 1547200 -235.25375 -235.25375 -0.007441682 0.012906277 -0.018749535 -0.016481788 -235.25375 0 1547300 -235.25375 -235.25375 0.045357202 0.022956022 0.028445685 0.084669898 -235.25375 0 1547400 -235.25375 -235.25375 -2.6266877e-05 0.00014632197 7.0617429e-05 -0.00029574003 -235.25375 0 1547500 -235.25375 -235.25375 -3.2731127e-07 -7.1486141e-07 -5.0207379e-07 2.3500139e-07 -235.25375 0 1547503 -235.25375 -235.25375 6.6663273e-08 4.9834446e-07 3.7958371e-07 -6.7793835e-07 -235.25375 0 Loop time of 0.422569 on 1 procs for 946 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.251821027 -235.25375003 -235.25375003 Force two-norm initial, final = 0.749235 3.2415e-09 Force max component initial, final = 0.645698 1.45427e-09 Final line search alpha, max atom move = 1 1.45427e-09 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3125 | 0.3125 | 0.3125 | 0.0 | 73.95 Neigh | 0.024337 | 0.024337 | 0.024337 | 0.0 | 5.76 Comm | 0.026879 | 0.026879 | 0.026879 | 0.0 | 6.36 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.04 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.18 Other | | 0.0579 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 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 : 1547503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547503 -235.22023 -235.22023 199.68172 104.19497 147.93104 346.91914 -235.22023 0 1547600 -235.22299 -235.22299 10.622991 18.424455 16.82369 -3.3791719 -235.22299 0 1547700 -235.22306 -235.22306 -2.1192633 -1.6088547 -2.9328906 -1.8160445 -235.22306 0 1547800 -235.22307 -235.22307 -3.9392948 -3.5831061 -4.311547 -3.9232312 -235.22307 0 1547900 -235.22307 -235.22307 -0.0040722824 -0.0023538658 0.027402307 -0.037265289 -235.22307 0 1548000 -235.22307 -235.22307 -0.0046381051 -0.013545181 -0.0413113 0.040942165 -235.22307 0 1548100 -235.22307 -235.22307 -0.019138799 -0.0033339782 -0.033407915 -0.020674504 -235.22307 0 1548200 -235.22307 -235.22307 -0.00058928928 0.0050533754 0.018647099 -0.025468342 -235.22307 0 1548261 -235.22307 -235.22307 -0.01595012 -0.027107129 -0.010222756 -0.010520476 -235.22307 0 Loop time of 0.313384 on 1 procs for 758 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.220234317 -235.223074217 -235.223074217 Force two-norm initial, final = 0.846866 6.73745e-05 Force max component initial, final = 0.744482 5.82046e-05 Final line search alpha, max atom move = 1 5.82046e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2035 | 0.2035 | 0.2035 | 0.0 | 64.94 Neigh | 0.054149 | 0.054149 | 0.054149 | 0.0 | 17.28 Comm | 0.016031 | 0.016031 | 0.016031 | 0.0 | 5.12 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.04 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.21 Other | | 0.03892 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 234 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 : 1548261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548261 -235.19465 -235.19465 258.15916 170.77579 170.40673 433.29495 -235.19465 0 1548300 -235.19912 -235.19912 -9.575527 -27.993294 -24.042163 23.308877 -235.19912 0 1548400 -235.19945 -235.19945 -3.7663361 -0.65875281 -1.3510247 -9.2892308 -235.19945 0 1548500 -235.19978 -235.19978 -31.748654 -32.057269 -32.131783 -31.056912 -235.19978 0 1548600 -235.19982 -235.19982 0.045341577 -0.59824953 -0.74212258 1.4763968 -235.19982 0 1548700 -235.19983 -235.19983 -0.0014471382 -0.0087201094 -0.0033242218 0.0077029165 -235.19983 0 1548738 -235.19983 -235.19983 -0.015613007 -0.017116242 -0.015607463 -0.014115315 -235.19983 0 Loop time of 0.262868 on 1 procs for 477 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 = -235.194652055 -235.199825343 -235.199825343 Force two-norm initial, final = 1.07467 6.66367e-05 Force max component initial, final = 0.930152 3.67587e-05 Final line search alpha, max atom move = 1 3.67587e-05 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13055 | 0.13055 | 0.13055 | 0.0 | 49.66 Neigh | 0.090844 | 0.090844 | 0.090844 | 0.0 | 34.56 Comm | 0.01512 | 0.01512 | 0.01512 | 0.0 | 5.75 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.16 Other | | 0.02584 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 413 Dangerous builds = 365 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548738 -235.18754 -235.18754 285.59981 225.07019 176.12485 455.60439 -235.18754 0 1548800 -235.19296 -235.19296 -4.6039935 -11.963216 -8.2235654 6.3748009 -235.19296 0 1548900 -235.19309 -235.19309 -2.0044029 -3.4085352 0.091969995 -2.6966434 -235.19309 0 1549000 -235.19311 -235.19311 2.8346876 3.976465 2.6887313 1.8388664 -235.19311 0 1549100 -235.19312 -235.19312 0.030780607 -0.13227227 0.22120053 0.0034135586 -235.19312 0 1549200 -235.19312 -235.19312 -9.3222775e-05 0.00057428964 -0.005010035 0.0041560771 -235.19312 0 1549300 -235.19312 -235.19312 0.0005306184 0.00066992147 0.00089079345 3.1140278e-05 -235.19312 0 1549370 -235.19312 -235.19312 1.7844091e-05 5.8525368e-05 -2.3846065e-05 1.8852971e-05 -235.19312 0 Loop time of 0.253676 on 1 procs for 632 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 = -235.187544532 -235.19311607 -235.19311607 Force two-norm initial, final = 1.16542 2.35161e-07 Force max component initial, final = 0.978475 1.25722e-07 Final line search alpha, max atom move = 1 1.25722e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16656 | 0.16656 | 0.16656 | 0.0 | 65.66 Neigh | 0.04168 | 0.04168 | 0.04168 | 0.0 | 16.43 Comm | 0.012781 | 0.012781 | 0.012781 | 0.0 | 5.04 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.04 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.21 Other | | 0.03204 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 201 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 : 1549370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549370 -235.19305 -235.19305 188.72098 150.80711 142.57634 272.77949 -235.19305 0 1549400 -235.19413 -235.19413 17.911395 31.265706 30.622611 -8.1541334 -235.19413 0 1549500 -235.19434 -235.19434 1.785633 5.2913024 -2.5266088 2.5922053 -235.19434 0 1549600 -235.19435 -235.19435 -0.19909534 -0.2418952 -0.044550608 -0.31084022 -235.19435 0 1549700 -235.19435 -235.19435 -0.060205038 -0.069076317 -0.053399338 -0.058139458 -235.19435 0 1549800 -235.19435 -235.19435 0.03881012 0.06095329 -0.065325873 0.12080294 -235.19435 0 1549900 -235.19435 -235.19435 0.0012876751 0.0010378548 -0.00012912687 0.0029542974 -235.19435 0 1550000 -235.19435 -235.19435 1.8469696e-05 -2.9246342e-05 3.8592542e-05 4.6062888e-05 -235.19435 0 1550089 -235.19435 -235.19435 -3.1498212e-08 3.5778647e-08 -1.3582137e-08 -1.1669115e-07 -235.19435 0 Loop time of 0.296609 on 1 procs for 719 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193050264 -235.194354601 -235.194354601 Force two-norm initial, final = 0.740187 1.3779e-08 Force max component initial, final = 0.586086 3.1292e-09 Final line search alpha, max atom move = 0.5 1.5646e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20775 | 0.20775 | 0.20775 | 0.0 | 70.04 Neigh | 0.036616 | 0.036616 | 0.036616 | 0.0 | 12.34 Comm | 0.013875 | 0.013875 | 0.013875 | 0.0 | 4.68 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.21 Other | | 0.03766 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 172 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550089 -235.19473 -235.19473 136.1536 107.38786 107.11222 193.96073 -235.19473 0 1550100 -235.19491 -235.19491 -32.280682 -42.52577 -41.888602 -12.427674 -235.19491 0 1550200 -235.19532 -235.19532 -1.8873822 -4.2893265 -0.52807049 -0.84474948 -235.19532 0 1550300 -235.19533 -235.19533 0.52663222 0.84973738 0.061079974 0.6690793 -235.19533 0 1550400 -235.19533 -235.19533 0.062210861 -0.16826671 0.21837057 0.13652873 -235.19533 0 1550500 -235.19533 -235.19533 -0.0011218428 -0.00083110289 -0.0012814578 -0.0012529676 -235.19533 0 1550585 -235.19533 -235.19533 0.0019418134 0.0011243909 0.0052242035 -0.00052315429 -235.19533 0 Loop time of 0.254763 on 1 procs for 496 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194729791 -235.195329712 -235.195329712 Force two-norm initial, final = 0.531541 1.16094e-05 Force max component initial, final = 0.416846 1.12293e-05 Final line search alpha, max atom move = 1 1.12293e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13593 | 0.13593 | 0.13593 | 0.0 | 53.36 Neigh | 0.081098 | 0.081098 | 0.081098 | 0.0 | 31.83 Comm | 0.010623 | 0.010623 | 0.010623 | 0.0 | 4.17 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.17 Other | | 0.02658 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 158 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 : 1550585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550585 -235.1955 -235.1955 84.275368 65.060004 66.105742 121.66036 -235.1955 0 1550600 -235.19558 -235.19558 -3.3248272 5.0822967 4.5950525 -19.651831 -235.19558 0 1550700 -235.19573 -235.19573 -2.1660232 -2.0896315 -2.1613734 -2.2470647 -235.19573 0 1550800 -235.19573 -235.19573 0.00062315011 -0.042622648 -0.12159008 0.16608218 -235.19573 0 1550900 -235.19573 -235.19573 -0.020064678 -0.0073816169 0.00063871856 -0.053451136 -235.19573 0 1550913 -235.19573 -235.19573 0.00038782301 0.0019443591 0.002442102 -0.0032229921 -235.19573 0 Loop time of 0.145248 on 1 procs for 328 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195502278 -235.195730493 -235.195730493 Force two-norm initial, final = 0.33033 1.26852e-05 Force max component initial, final = 0.261511 6.92789e-06 Final line search alpha, max atom move = 1 6.92789e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090993 | 0.090993 | 0.090993 | 0.0 | 62.65 Neigh | 0.028992 | 0.028992 | 0.028992 | 0.0 | 19.96 Comm | 0.0075552 | 0.0075552 | 0.0075552 | 0.0 | 5.20 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.05 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.19 Other | | 0.01736 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 118 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 : 1550913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550913 -235.19578 -235.19578 40.151719 30.931007 31.162595 58.361553 -235.19578 0 1551000 -235.19583 -235.19583 -0.59276604 -0.22342226 -1.4459112 -0.10896462 -235.19583 0 1551100 -235.19583 -235.19583 -0.075695374 -0.15595815 0.053710001 -0.12483798 -235.19583 0 1551200 -235.19583 -235.19583 -0.012152591 -0.018047872 -0.015311945 -0.0030979551 -235.19583 0 1551300 -235.19583 -235.19583 -0.018955506 -0.038215632 -0.0087474419 -0.0099034453 -235.19583 0 1551400 -235.19583 -235.19583 -0.0013863225 0.0034595229 -0.0042760125 -0.0033424779 -235.19583 0 1551449 -235.19583 -235.19583 0.00097983322 0.00059916625 0.00067435473 0.0016659787 -235.19583 0 Loop time of 0.27342 on 1 procs for 536 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195779006 -235.195832919 -235.195832919 Force two-norm initial, final = 0.157776 4.11219e-06 Force max component initial, final = 0.125462 3.58143e-06 Final line search alpha, max atom move = 1 3.58143e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20128 | 0.20128 | 0.20128 | 0.0 | 73.61 Neigh | 0.0096116 | 0.0096116 | 0.0096116 | 0.0 | 3.52 Comm | 0.0088212 | 0.0088212 | 0.0088212 | 0.0 | 3.23 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.17 Other | | 0.05315 | | | 19.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551449 -235.19582 -235.19582 -4.6634746 -3.6198048 -3.6244413 -6.7461778 -235.19582 0 1551500 -235.19582 -235.19582 -0.0044016529 -0.028753256 0.0042718808 0.011276416 -235.19582 0 1551600 -235.19582 -235.19582 9.2554228e-05 0.00022733009 -1.9183498e-05 6.9516096e-05 -235.19582 0 1551700 -235.19582 -235.19582 -1.2801765e-05 -1.9568546e-05 -1.3602037e-05 -5.2347121e-06 -235.19582 0 1551800 -235.19582 -235.19582 3.855901e-07 6.1337008e-08 6.1578817e-07 4.7964513e-07 -235.19582 0 1551900 -235.19582 -235.19582 -1.6649067e-07 -9.0748728e-07 5.6658091e-07 -1.5856564e-07 -235.19582 0 1552000 -235.19582 -235.19582 -4.4116214e-08 -1.1579614e-07 -4.0385073e-08 2.3832574e-08 -235.19582 0 1552008 -235.19582 -235.19582 3.4118453e-08 1.1051334e-07 7.0041536e-09 -1.5162136e-08 -235.19582 0 Loop time of 0.178615 on 1 procs for 559 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195819768 -235.195820488 -235.195820488 Force two-norm initial, final = 0.0182991 2.41009e-10 Force max component initial, final = 0.0145033 2.37586e-10 Final line search alpha, max atom move = 1 2.37586e-10 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14254 | 0.14254 | 0.14254 | 0.0 | 79.80 Neigh | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.42 Comm | 0.0077803 | 0.0077803 | 0.0077803 | 0.0 | 4.36 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.06 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.26 Other | | 0.02697 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552008 -235.19561 -235.19561 -49.348748 -38.388048 -38.447792 -71.210406 -235.19561 0 1552100 -235.19567 -235.19567 3.8116189 5.00886 4.904042 1.5219548 -235.19567 0 1552200 -235.19569 -235.19569 -1.6317126 -2.1500903 -2.2565564 -0.48849119 -235.19569 0 1552300 -235.19569 -235.19569 0.094382334 0.16381485 -0.03340167 0.15273382 -235.19569 0 1552400 -235.19569 -235.19569 -0.042183888 -0.05732903 -0.029581151 -0.039641483 -235.19569 0 1552500 -235.19569 -235.19569 -0.013246172 -0.014544905 -0.017623674 -0.0075699379 -235.19569 0 1552600 -235.19569 -235.19569 -0.019258884 -0.015002753 -0.02492588 -0.017848018 -235.19569 0 1552670 -235.19569 -235.19569 -0.0099041142 -0.0093772549 -0.008072038 -0.01226305 -235.19569 0 Loop time of 0.258242 on 1 procs for 662 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195613964 -235.195693944 -235.195693944 Force two-norm initial, final = 0.193472 3.75574e-05 Force max component initial, final = 0.153091 2.63636e-05 Final line search alpha, max atom move = 1 2.63636e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16335 | 0.16335 | 0.16335 | 0.0 | 63.26 Neigh | 0.050382 | 0.050382 | 0.050382 | 0.0 | 19.51 Comm | 0.013407 | 0.013407 | 0.013407 | 0.0 | 5.19 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.04 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.20 Other | | 0.03047 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 232 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552670 -235.19489 -235.19489 -94.554944 -74.670805 -74.872495 -134.12153 -235.19489 0 1552700 -235.19501 -235.19501 -13.929754 -12.109265 -12.169597 -17.510399 -235.19501 0 1552800 -235.1951 -235.1951 -2.7451746 -6.896668 -6.633849 5.2949932 -235.1951 0 1552900 -235.19516 -235.19516 -2.1427039 -3.4894457 -3.4066264 0.4679602 -235.19516 0 1553000 -235.19517 -235.19517 0.098978734 0.26895456 0.19233411 -0.16435247 -235.19517 0 1553100 -235.19517 -235.19517 -0.08901228 -0.15535041 -0.034801375 -0.076885053 -235.19517 0 1553200 -235.19517 -235.19517 -0.036444012 -0.028737283 -0.047884839 -0.032709914 -235.19517 0 1553270 -235.19517 -235.19517 -0.0014775138 -0.0026342881 -0.0014994124 -0.00029884078 -235.19517 0 Loop time of 0.286429 on 1 procs for 600 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194894698 -235.195171485 -235.195171485 Force two-norm initial, final = 0.368673 9.154e-06 Force max component initial, final = 0.288322 5.66224e-06 Final line search alpha, max atom move = 1 5.66224e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14934 | 0.14934 | 0.14934 | 0.0 | 52.14 Neigh | 0.091141 | 0.091141 | 0.091141 | 0.0 | 31.82 Comm | 0.016758 | 0.016758 | 0.016758 | 0.0 | 5.85 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.16 Other | | 0.02862 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 450 Dangerous builds = 435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553270 -235.19343 -235.19343 -146.62664 -119.0335 -116.606 -204.24041 -235.19343 0 1553300 -235.19369 -235.19369 -21.539621 -20.058847 -20.050435 -24.509581 -235.19369 0 1553400 -235.19392 -235.19392 -3.6774939 -9.304162 -9.0077197 7.2794 -235.19392 0 1553500 -235.19399 -235.19399 5.0921746 6.6499419 6.5412716 2.0853101 -235.19399 0 1553600 -235.19407 -235.19407 -2.4739539 -6.6235272 -4.2845693 3.486235 -235.19407 0 1553700 -235.1941 -235.1941 -9.2288542 -6.0502336 -10.600707 -11.035623 -235.1941 0 1553800 -235.1941 -235.1941 0.013405948 0.044774323 0.04441647 -0.048972948 -235.1941 0 1553900 -235.1941 -235.1941 -0.012790123 -0.11338584 -0.0065270039 0.081542479 -235.1941 0 1554000 -235.1941 -235.1941 -0.0027840173 -0.0028699837 -0.0036624154 -0.0018196528 -235.1941 0 1554024 -235.1941 -235.1941 -0.0029644556 -0.0089095827 -0.0003655163 0.00038173234 -235.1941 0 Loop time of 0.439768 on 1 procs for 754 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19343026 -235.194098064 -235.194098064 Force two-norm initial, final = 0.568831 2.0609e-05 Force max component initial, final = 0.439004 1.91471e-05 Final line search alpha, max atom move = 1 1.91471e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19853 | 0.19853 | 0.19853 | 0.0 | 45.14 Neigh | 0.16525 | 0.16525 | 0.16525 | 0.0 | 37.58 Comm | 0.023647 | 0.023647 | 0.023647 | 0.0 | 5.38 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.15 Other | | 0.05154 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 655 Dangerous builds = 631 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554024 -235.19177 -235.19177 -192.16396 -156.26008 -148.4024 -271.8294 -235.19177 0 1554100 -235.19259 -235.19259 -8.988329 -21.992791 -20.378062 15.405867 -235.19259 0 1554200 -235.19291 -235.19291 10.540983 14.573765 14.051722 2.9974622 -235.19291 0 1554300 -235.19302 -235.19302 -8.3638496 -7.5221961 -7.6198921 -9.9494607 -235.19302 0 1554400 -235.19315 -235.19315 9.1840132 6.8755022 7.1428951 13.533642 -235.19315 0 1554500 -235.19324 -235.19324 0.56922393 0.3320388 1.5861041 -0.21047112 -235.19324 0 1554600 -235.19326 -235.19326 0.091215886 0.2456173 -0.488211 0.51624136 -235.19326 0 1554700 -235.19326 -235.19326 0.0067399115 0.004558116 0.011888317 0.0037733014 -235.19326 0 1554800 -235.19326 -235.19326 0.00081227073 -0.0041329185 0.0012219144 0.0053478163 -235.19326 0 1554900 -235.19326 -235.19326 -0.00024585424 0.00030866514 -0.00048886562 -0.00055736225 -235.19326 0 1554917 -235.19326 -235.19326 0.00030618237 0.00027130595 0.00015419713 0.00049304404 -235.19326 0 Loop time of 0.510183 on 1 procs for 893 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191765166 -235.193257782 -235.193257782 Force two-norm initial, final = 0.748751 1.54164e-06 Force max component initial, final = 0.584169 1.05956e-06 Final line search alpha, max atom move = 1 1.05956e-06 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25799 | 0.25799 | 0.25799 | 0.0 | 50.57 Neigh | 0.17894 | 0.17894 | 0.17894 | 0.0 | 35.07 Comm | 0.028385 | 0.028385 | 0.028385 | 0.0 | 5.56 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.14 Other | | 0.04398 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 835 Dangerous builds = 795 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554917 -235.19805 -235.19805 -265.01289 -210.99739 -170.56579 -413.4755 -235.19805 0 1555000 -235.20111 -235.20111 35.143109 18.545439 22.198394 64.685493 -235.20111 0 1555100 -235.20226 -235.20226 -25.344322 -32.557538 -30.831292 -12.644135 -235.20226 0 1555200 -235.20266 -235.20266 -6.1796563 1.8155205 0.066199229 -20.420689 -235.20266 0 1555300 -235.20307 -235.20307 5.168508 7.7484193 7.1478029 0.60930196 -235.20307 0 1555400 -235.20312 -235.20312 -6.1154382 -5.5986907 -5.7021496 -7.0454744 -235.20312 0 1555500 -235.20315 -235.20315 -3.935139 -7.2498435 -6.4971694 1.9415958 -235.20315 0 1555600 -235.20337 -235.20337 2.3282938 6.3223279 -0.31317115 0.97572464 -235.20337 0 1555700 -235.20341 -235.20341 -0.20300408 -0.54941736 -0.43336399 0.37376911 -235.20341 0 1555800 -235.20341 -235.20341 0.30288426 0.46513211 0.0081027541 0.43541793 -235.20341 0 1555900 -235.20341 -235.20341 0.0093551087 0.0012467516 0.020113345 0.0067052292 -235.20341 0 1556000 -235.20341 -235.20341 -0.0057371338 -0.0060597921 -0.0038641784 -0.007287431 -235.20341 0 1556058 -235.20341 -235.20341 -0.00010187227 -0.00053201916 -0.00018406254 0.0004104649 -235.20341 0 Loop time of 0.657363 on 1 procs for 1141 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198054498 -235.203406358 -235.203406358 Force two-norm initial, final = 1.07054 1.57644e-06 Force max component initial, final = 0.888315 1.1427e-06 Final line search alpha, max atom move = 1 1.1427e-06 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31064 | 0.31064 | 0.31064 | 0.0 | 47.26 Neigh | 0.24293 | 0.24293 | 0.24293 | 0.0 | 36.95 Comm | 0.039769 | 0.039769 | 0.039769 | 0.0 | 6.05 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.16 Other | | 0.0628 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1097 Dangerous builds = 977 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556058 -235.22451 -235.22451 -246.33659 -166.13544 -165.95267 -406.92165 -235.22451 0 1556100 -235.22651 -235.22651 -55.539275 -50.39711 -51.11166 -65.109053 -235.22651 0 1556200 -235.22802 -235.22802 -10.65936 -25.300216 -22.570607 15.892744 -235.22802 0 1556300 -235.22847 -235.22847 10.983453 15.358539 14.50819 3.0836294 -235.22847 0 1556400 -235.22865 -235.22865 -10.61185 -9.8520633 -9.9490407 -12.034447 -235.22865 0 1556500 -235.22903 -235.22903 -1.1641561 1.0318198 0.66115796 -5.1854461 -235.22903 0 1556600 -235.22914 -235.22914 -1.1271439 -0.86020173 -1.1956118 -1.3256182 -235.22914 0 1556700 -235.22915 -235.22915 0.10491552 0.23523626 0.09196314 -0.012452853 -235.22915 0 1556800 -235.22915 -235.22915 -0.025402652 0.013383899 -0.15366889 0.064077036 -235.22915 0 1556900 -235.22915 -235.22915 -0.0046999004 0.001084501 -0.0055694484 -0.0096147538 -235.22915 0 1556950 -235.22915 -235.22915 -0.00038993032 -0.00051554343 0.00036215884 -0.0010164064 -235.22915 0 Loop time of 0.544743 on 1 procs for 892 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.224514426 -235.22915371 -235.22915371 Force two-norm initial, final = 1.0173 4.5264e-06 Force max component initial, final = 0.873836 2.183e-06 Final line search alpha, max atom move = 1 2.183e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2586 | 0.2586 | 0.2586 | 0.0 | 47.47 Neigh | 0.20555 | 0.20555 | 0.20555 | 0.0 | 37.73 Comm | 0.029613 | 0.029613 | 0.029613 | 0.0 | 5.44 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.15 Other | | 0.04999 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 818 Dangerous builds = 728 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556950 -235.25741 -235.25741 -197.93442 -113.02661 -150.6236 -330.15305 -235.25741 0 1557000 -235.25869 -235.25869 25.685753 36.320078 35.430404 5.3067777 -235.25869 0 1557100 -235.25936 -235.25936 -17.074804 -15.395747 -15.450201 -20.378463 -235.25936 0 1557200 -235.25956 -235.25956 -4.8903279 -11.749847 -11.382448 8.4613108 -235.25956 0 1557300 -235.25966 -235.25966 5.6924142 8.2637731 8.1062076 0.70726194 -235.25966 0 1557400 -235.25993 -235.25993 -7.446724 0.21316115 -3.456941 -19.096392 -235.25993 0 1557500 -235.25995 -235.25995 -0.97741221 -0.86374441 -0.13695948 -1.9315327 -235.25995 0 1557600 -235.25995 -235.25995 0.0014521287 -0.044579145 -0.072462535 0.12139807 -235.25995 0 1557700 -235.25995 -235.25995 0.024890971 0.024478735 0.024841473 0.025352703 -235.25995 0 1557747 -235.25995 -235.25995 0.018956651 0.0021980266 0.011279011 0.043392915 -235.25995 0 Loop time of 0.508613 on 1 procs for 797 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.257408017 -235.259949821 -235.259949821 Force two-norm initial, final = 0.821912 9.77654e-05 Force max component initial, final = 0.708683 9.31575e-05 Final line search alpha, max atom move = 1 9.31575e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21954 | 0.21954 | 0.21954 | 0.0 | 43.16 Neigh | 0.20838 | 0.20838 | 0.20838 | 0.0 | 40.97 Comm | 0.027616 | 0.027616 | 0.027616 | 0.0 | 5.43 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.14 Other | | 0.05225 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 798 Dangerous builds = 748 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557747 -235.28471 -235.28471 -177.92849 -101.85666 -148.92415 -283.00466 -235.28471 0 1557800 -235.28556 -235.28556 25.657751 16.691504 15.934758 44.34699 -235.28556 0 1557900 -235.28598 -235.28598 -15.506307 -18.991262 -19.314778 -8.2128809 -235.28598 0 1558000 -235.28612 -235.28612 -3.4615083 -0.031348813 0.29136677 -10.644543 -235.28612 0 1558100 -235.28619 -235.28619 -8.2135338 -12.329748 -12.730963 0.42010909 -235.28619 0 1558200 -235.2864 -235.2864 0.75924062 -0.026675925 1.212557 1.0918408 -235.2864 0 1558300 -235.28642 -235.28642 -0.24097844 -0.65852428 -1.0131466 0.94873554 -235.28642 0 1558400 -235.28642 -235.28642 -0.1371383 -0.15652581 -0.078752346 -0.17613675 -235.28642 0 1558500 -235.28642 -235.28642 0.001004526 -0.1433869 0.071754843 0.074645635 -235.28642 0 1558600 -235.28642 -235.28642 0.0014510068 -0.0042202262 0.0061900662 0.0023831803 -235.28642 0 1558700 -235.28642 -235.28642 0.0013908002 -0.0018280356 0.00016596633 0.0058344698 -235.28642 0 1558800 -235.28642 -235.28642 0.0034356425 0.0038679405 0.0030312237 0.0034077633 -235.28642 0 1558812 -235.28642 -235.28642 0.0016061347 0.00172831 0.0015724211 0.0015176732 -235.28642 0 Loop time of 0.524174 on 1 procs for 1065 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 = -235.284707651 -235.286417545 -235.286417545 Force two-norm initial, final = 0.724324 6.53563e-06 Force max component initial, final = 0.607284 3.70658e-06 Final line search alpha, max atom move = 1 3.70658e-06 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27711 | 0.27711 | 0.27711 | 0.0 | 52.87 Neigh | 0.16183 | 0.16183 | 0.16183 | 0.0 | 30.87 Comm | 0.030405 | 0.030405 | 0.030405 | 0.0 | 5.80 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.04 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.17 Other | | 0.05375 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 773 Dangerous builds = 718 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558812 -235.3037 -235.3037 -164.4729 -96.599081 -140.73348 -256.08614 -235.3037 0 1558900 -235.30502 -235.30502 3.5035729 4.7933349 5.1130559 0.60432799 -235.30502 0 1559000 -235.30512 -235.30512 4.8700893 5.0609362 5.1231627 4.426169 -235.30512 0 1559100 -235.3052 -235.3052 -0.28940528 -0.24822222 -0.5177456 -0.10224801 -235.3052 0 1559200 -235.3052 -235.3052 -0.2285896 -0.15708364 -0.40289779 -0.12578738 -235.3052 0 1559300 -235.30521 -235.30521 -0.070342112 -0.1297573 0.031742708 -0.11301174 -235.30521 0 1559400 -235.30521 -235.30521 -0.02444077 0.089086037 -0.12104397 -0.041364376 -235.30521 0 1559500 -235.30521 -235.30521 -0.0038179001 0.0054505931 -0.018847673 0.00194338 -235.30521 0 1559600 -235.30521 -235.30521 0.00015687962 0.00012874823 0.00017524554 0.0001666451 -235.30521 0 1559700 -235.30521 -235.30521 4.0421615e-07 3.777917e-07 -8.3389775e-07 1.6687545e-06 -235.30521 0 1559800 -235.30521 -235.30521 3.8684753e-08 4.041385e-08 3.9274945e-08 3.6365464e-08 -235.30521 0 1559804 -235.30521 -235.30521 3.4947399e-10 2.1056508e-08 -8.1416235e-09 -1.1866463e-08 -235.30521 0 Loop time of 0.534851 on 1 procs for 992 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.303703611 -235.305205128 -235.305205128 Force two-norm initial, final = 0.66356 5.53709e-11 Force max component initial, final = 0.549358 4.51461e-11 Final line search alpha, max atom move = 1 4.51461e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32578 | 0.32578 | 0.32578 | 0.0 | 60.91 Neigh | 0.12503 | 0.12503 | 0.12503 | 0.0 | 23.38 Comm | 0.021165 | 0.021165 | 0.021165 | 0.0 | 3.96 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.15 Other | | 0.06188 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 380 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559804 -235.31572 -235.31572 -152.8688 -88.024249 -124.88161 -245.70055 -235.31572 0 1559900 -235.31677 -235.31677 -22.611776 -20.391313 -19.811516 -27.632499 -235.31677 0 1560000 -235.31714 -235.31714 -5.735689 -12.551093 -15.384047 10.728073 -235.31714 0 1560100 -235.31732 -235.31732 8.3273319 10.427174 11.381791 3.1730307 -235.31732 0 1560200 -235.31771 -235.31771 5.1936457 1.9587812 0.50700669 13.115149 -235.31771 0 1560300 -235.31777 -235.31777 -0.22724059 0.53750519 -1.0538362 -0.16539078 -235.31777 0 1560400 -235.31777 -235.31777 -0.46749912 -0.36258178 -0.87822156 -0.16169401 -235.31777 0 1560500 -235.31777 -235.31777 -0.023439106 -0.045258121 -0.0027211149 -0.022338082 -235.31777 0 1560600 -235.31777 -235.31777 -0.0010778124 -0.0011264985 -0.00060813945 -0.0014987994 -235.31777 0 1560692 -235.31777 -235.31777 -0.00013554024 -0.0001019853 -0.00013880686 -0.00016582855 -235.31777 0 Loop time of 0.617029 on 1 procs for 888 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315724804 -235.317773062 -235.317773062 Force two-norm initial, final = 0.624277 5.12818e-07 Force max component initial, final = 0.526923 3.55684e-07 Final line search alpha, max atom move = 1 3.55684e-07 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34 | 0.34 | 0.34 | 0.0 | 55.10 Neigh | 0.19813 | 0.19813 | 0.19813 | 0.0 | 32.11 Comm | 0.028818 | 0.028818 | 0.028818 | 0.0 | 4.67 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.13 Other | | 0.04916 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 722 Dangerous builds = 632 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560692 -235.32799 -235.32799 -179.27092 -87.242572 -141.03184 -309.53833 -235.32799 0 1560700 -235.33185 -235.33185 -96.711294 -123.37248 -80.11941 -86.641994 -235.33185 0 1560800 -235.33466 -235.33466 -2.6888896 -0.72878502 0.99280186 -8.3306857 -235.33466 0 1560900 -235.33473 -235.33473 9.2327171 7.4700274 6.0349706 14.193153 -235.33473 0 1561000 -235.33478 -235.33478 -7.8079866 -8.8510107 -9.9520608 -4.6208884 -235.33478 0 1561100 -235.33525 -235.33525 4.5210554 7.5275986 6.7847842 -0.74921657 -235.33525 0 1561200 -235.33536 -235.33536 -0.62875606 -6.1785975 2.7999622 1.4923671 -235.33536 0 1561300 -235.33537 -235.33537 0.66495509 0.95399839 0.29939293 0.74147396 -235.33537 0 1561400 -235.33537 -235.33537 -0.0042233888 -0.033682834 -0.087417212 0.10842988 -235.33537 0 1561500 -235.33537 -235.33537 0.00022985204 0.00083338771 0.00022326586 -0.00036709746 -235.33537 0 1561528 -235.33537 -235.33537 0.00011514387 0.00012202731 9.2163133e-05 0.00013124117 -235.33537 0 Loop time of 0.494209 on 1 procs for 836 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.327993508 -235.335368229 -235.335368229 Force two-norm initial, final = 0.761249 4.38219e-07 Force max component initial, final = 0.66359 2.81431e-07 Final line search alpha, max atom move = 1 2.81431e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26105 | 0.26105 | 0.26105 | 0.0 | 52.82 Neigh | 0.15273 | 0.15273 | 0.15273 | 0.0 | 30.90 Comm | 0.026133 | 0.026133 | 0.026133 | 0.0 | 5.29 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.14 Other | | 0.05345 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 708 Dangerous builds = 609 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561528 -235.35885 -235.35885 -142.46806 -78.576814 -74.08422 -274.74314 -235.35885 0 1561600 -235.36206 -235.36206 44.160835 52.19955 60.538407 19.744548 -235.36206 0 1561700 -235.36309 -235.36309 -18.716813 -17.992691 -17.595709 -20.56204 -235.36309 0 1561800 -235.36338 -235.36338 -4.0868715 -8.8951725 -14.433488 11.068046 -235.36338 0 1561900 -235.36351 -235.36351 8.0422225 10.275121 12.995094 0.85645303 -235.36351 0 1562000 -235.36358 -235.36358 -5.5058981 -4.8988559 -4.2696368 -7.3492015 -235.36358 0 1562100 -235.36363 -235.36363 -1.3883385 -3.0282905 -4.9999891 3.8632642 -235.36363 0 1562200 -235.36388 -235.36388 -4.5252877 -3.2422789 -7.5339907 -2.7995933 -235.36388 0 1562300 -235.36391 -235.36391 -0.025371575 -0.04737272 -0.11235945 0.083617447 -235.36391 0 1562400 -235.36391 -235.36391 0.06986046 -0.11501195 0.085192935 0.2394004 -235.36391 0 1562500 -235.36391 -235.36391 0.0089020116 0.030865866 0.013497549 -0.017657381 -235.36391 0 1562600 -235.36391 -235.36391 -7.1006421e-05 0.00020625071 -5.5734312e-05 -0.00036353566 -235.36391 0 1562649 -235.36391 -235.36391 -3.051336e-06 1.9437687e-06 -1.2128751e-05 1.0309746e-06 -235.36391 0 Loop time of 0.783426 on 1 procs for 1121 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.358849174 -235.36390848 -235.36390848 Force two-norm initial, final = 0.645281 1.03741e-06 Force max component initial, final = 0.588583 1.97013e-07 Final line search alpha, max atom move = 0.5 9.85064e-08 Iterations, force evaluations = 1121 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41116 | 0.41116 | 0.41116 | 0.0 | 52.48 Neigh | 0.24643 | 0.24643 | 0.24643 | 0.0 | 31.46 Comm | 0.049132 | 0.049132 | 0.049132 | 0.0 | 6.27 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.12 Other | | 0.07555 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 1091 Dangerous builds = 963 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562649 -235.38391 -235.38391 -10.31558 -4.0786273 31.239635 -58.107748 -235.38391 0 1562700 -235.38429 -235.38429 -0.61442866 -0.036065157 -0.92162335 -0.88559746 -235.38429 0 1562800 -235.38429 -235.38429 -0.015154211 -0.023546359 -0.045600441 0.023684167 -235.38429 0 1562900 -235.38429 -235.38429 0.0068588569 0.015829621 -0.017502816 0.022249766 -235.38429 0 1563000 -235.38429 -235.38429 -0.0044235314 -0.0028670955 0.00058660865 -0.010990107 -235.38429 0 1563100 -235.38429 -235.38429 -0.01257911 -0.012154748 -0.011906943 -0.013675641 -235.38429 0 1563200 -235.38429 -235.38429 -0.0011136462 0.001500223 0.00025153353 -0.0050926953 -235.38429 0 1563300 -235.38429 -235.38429 -0.00021126491 -0.00011708673 -0.00016217645 -0.00035453155 -235.38429 0 1563400 -235.38429 -235.38429 0.00071997992 0.00042278602 0.00073348389 0.0010036699 -235.38429 0 1563500 -235.38429 -235.38429 4.6486501e-05 5.9450467e-05 -0.00016138816 0.00024139719 -235.38429 0 1563600 -235.38429 -235.38429 1.2956417e-07 1.7438837e-08 7.9985497e-07 -4.286013e-07 -235.38429 0 1563700 -235.38429 -235.38429 6.8607842e-09 -1.1624524e-08 -5.0158154e-09 3.7222692e-08 -235.38429 0 1563726 -235.38429 -235.38429 2.7964428e-08 5.9617383e-08 1.0644748e-08 1.3631152e-08 -235.38429 0 Loop time of 0.709429 on 1 procs for 1077 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.383912687 -235.384294256 -235.384294256 Force two-norm initial, final = 0.148489 1.38653e-10 Force max component initial, final = 0.124435 1.27664e-10 Final line search alpha, max atom move = 1 1.27664e-10 Iterations, force evaluations = 1077 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54789 | 0.54789 | 0.54789 | 0.0 | 77.23 Neigh | 0.017852 | 0.017852 | 0.017852 | 0.0 | 2.52 Comm | 0.017567 | 0.017567 | 0.017567 | 0.0 | 2.48 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.14 Other | | 0.1249 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1563726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563726 -235.38893 -235.38893 88.943842 48.281139 91.701937 126.84845 -235.38893 0 1563800 -235.38936 -235.38936 7.0442777 9.2679277 6.3930814 5.4718241 -235.38936 0 1563900 -235.38937 -235.38937 -0.086977867 -0.035263537 -0.34187964 0.11620958 -235.38937 0 1564000 -235.38937 -235.38937 -0.01071458 -0.010671351 -0.010724704 -0.010747686 -235.38937 0 1564100 -235.38937 -235.38937 -0.00011687378 -0.00031979396 0.00010130033 -0.00013212771 -235.38937 0 1564197 -235.38937 -235.38937 -7.1682196e-09 -5.2500327e-08 -5.8172762e-08 8.9168431e-08 -235.38937 0 Loop time of 0.179594 on 1 procs for 471 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.388925229 -235.389372238 -235.389372238 Force two-norm initial, final = 0.353038 1.19569e-09 Force max component initial, final = 0.271635 2.4757e-10 Final line search alpha, max atom move = 0.5 1.23785e-10 Iterations, force evaluations = 471 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12951 | 0.12951 | 0.12951 | 0.0 | 72.11 Neigh | 0.0159 | 0.0159 | 0.0159 | 0.0 | 8.85 Comm | 0.0085905 | 0.0085905 | 0.0085905 | 0.0 | 4.78 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.04 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.25 Other | | 0.02509 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 76 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564197 -235.38221 -235.38221 164.68268 92.498735 123.58157 277.96773 -235.38221 0 1564200 -235.38248 -235.38248 -26.630553 -22.400597 -19.729669 -37.761394 -235.38248 0 1564300 -235.38508 -235.38508 -0.9500774 -0.78011362 -0.45631658 -1.613802 -235.38508 0 1564400 -235.38509 -235.38509 2.0895258 2.4944455 1.7864558 1.987676 -235.38509 0 1564500 -235.38509 -235.38509 0.023154439 0.0091198525 0.024491948 0.035851517 -235.38509 0 1564600 -235.38509 -235.38509 0.00033814899 0.0010179687 0.0069376862 -0.0069412079 -235.38509 0 1564700 -235.38509 -235.38509 -6.255013e-06 5.5260468e-06 -2.0576684e-05 -3.7144016e-06 -235.38509 0 1564800 -235.38509 -235.38509 -2.2507276e-06 -3.8187712e-05 -2.0213883e-05 5.1649413e-05 -235.38509 0 1564900 -235.38509 -235.38509 -3.2842515e-07 -6.4935696e-07 -9.8626098e-07 6.5034249e-07 -235.38509 0 1564999 -235.38509 -235.38509 1.1644083e-09 2.3734918e-08 1.4732989e-08 -3.4974683e-08 -235.38509 0 Loop time of 0.278031 on 1 procs for 802 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.382214689 -235.385086698 -235.385086698 Force two-norm initial, final = 0.689932 9.62555e-11 Force max component initial, final = 0.595349 7.48983e-11 Final line search alpha, max atom move = 1 7.48983e-11 Iterations, force evaluations = 802 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20208 | 0.20208 | 0.20208 | 0.0 | 72.68 Neigh | 0.024487 | 0.024487 | 0.024487 | 0.0 | 8.81 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 4.67 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.04 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.23 Other | | 0.03772 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 122 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 : 1564999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564999 -235.37535 -235.37535 179.88864 102.04025 128.67266 308.95301 -235.37535 0 1565000 -235.3755 -235.3755 -22.674361 -89.674933 -65.777103 87.428954 -235.3755 0 1565100 -235.37857 -235.37857 4.4846424 7.2428964 6.2190941 -0.0080634364 -235.37857 0 1565200 -235.37861 -235.37861 -0.051457636 0.048224883 0.0051346659 -0.20773246 -235.37861 0 1565300 -235.37862 -235.37862 0.11847416 0.22651066 0.082243135 0.046668681 -235.37862 0 1565400 -235.37862 -235.37862 0.019700539 -0.096282491 0.21678291 -0.061398803 -235.37862 0 1565500 -235.37862 -235.37862 0.028019591 0.032965517 0.023056456 0.0280368 -235.37862 0 1565515 -235.37862 -235.37862 -0.0012682388 -0.00098056615 -0.0014275506 -0.0013965998 -235.37862 0 Loop time of 0.414486 on 1 procs for 516 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.375353687 -235.378620725 -235.378620725 Force two-norm initial, final = 0.759578 4.95709e-06 Force max component initial, final = 0.661935 3.05936e-06 Final line search alpha, max atom move = 1 3.05936e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23485 | 0.23485 | 0.23485 | 0.0 | 56.66 Neigh | 0.067532 | 0.067532 | 0.067532 | 0.0 | 16.29 Comm | 0.024625 | 0.024625 | 0.024625 | 0.0 | 5.94 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.11 Other | | 0.08689 | | | 20.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 208 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565515 -235.36596 -235.36596 148.71251 72.443209 122.80771 250.88661 -235.36596 0 1565600 -235.36766 -235.36766 -4.1990006 -1.4763734 -6.3714653 -4.7491631 -235.36766 0 1565700 -235.36768 -235.36768 -1.1979363 -0.85453735 -1.3592591 -1.3800124 -235.36768 0 1565800 -235.3677 -235.3677 -0.72524049 -1.011256 0.075246047 -1.2397115 -235.3677 0 1565900 -235.3677 -235.3677 0.018555084 0.00059532402 0.0162678 0.038802129 -235.3677 0 1565941 -235.3677 -235.3677 0.00077036681 0.00053475349 0.002161028 -0.00038468106 -235.3677 0 Loop time of 0.351014 on 1 procs for 426 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.365961037 -235.367696607 -235.367696607 Force two-norm initial, final = 0.625108 1.56519e-05 Force max component initial, final = 0.537722 4.632e-06 Final line search alpha, max atom move = 1 4.632e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25579 | 0.25579 | 0.25579 | 0.0 | 72.87 Neigh | 0.046412 | 0.046412 | 0.046412 | 0.0 | 13.22 Comm | 0.0091829 | 0.0091829 | 0.0091829 | 0.0 | 2.62 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.11 Other | | 0.03919 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 127 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 : 1565941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565941 -235.3472 -235.3472 101.48773 24.018684 93.120832 187.32367 -235.3472 0 1566000 -235.34803 -235.34803 0.73212854 0.59867235 -0.78218765 2.3799009 -235.34803 0 1566100 -235.34807 -235.34807 6.3924312 8.9534278 6.48282 3.7410458 -235.34807 0 1566200 -235.34808 -235.34808 -0.020579472 0.075950479 -0.038909888 -0.098779008 -235.34808 0 1566300 -235.34808 -235.34808 -0.032349212 -0.038248267 0.083823943 -0.14262331 -235.34808 0 1566400 -235.34808 -235.34808 0.001491568 -0.039074485 0.0050998196 0.038449369 -235.34808 0 1566500 -235.34808 -235.34808 -0.005603724 -0.0075338272 -0.0038661581 -0.0054111868 -235.34808 0 1566516 -235.34808 -235.34808 -0.004872715 -0.0062163005 -0.0063225042 -0.0020793403 -235.34808 0 Loop time of 0.242996 on 1 procs for 575 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.347197004 -235.348075614 -235.348075614 Force two-norm initial, final = 0.456062 2.17372e-05 Force max component initial, final = 0.401604 1.35541e-05 Final line search alpha, max atom move = 1 1.35541e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16493 | 0.16493 | 0.16493 | 0.0 | 67.87 Neigh | 0.032756 | 0.032756 | 0.032756 | 0.0 | 13.48 Comm | 0.011963 | 0.011963 | 0.011963 | 0.0 | 4.92 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.22 Other | | 0.03271 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 148 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566516 -235.37457 -235.37457 -57.032537 -33.693492 -4.8694775 -132.53464 -235.37457 0 1566600 -235.37511 -235.37511 -2.2718273 -0.9758424 -3.2713078 -2.5683318 -235.37511 0 1566700 -235.37512 -235.37512 -0.030703185 -0.06080181 0.085607073 -0.11691482 -235.37512 0 1566800 -235.37512 -235.37512 0.37716939 0.339672 0.78289998 0.0089361879 -235.37512 0 1566900 -235.37512 -235.37512 1.0266656 0.98281859 1.0524693 1.0447089 -235.37512 0 1567000 -235.37512 -235.37512 0.062615164 0.083372296 0.072524137 0.031949058 -235.37512 0 1567100 -235.37512 -235.37512 -0.039705903 -0.054919752 -0.058481506 -0.0057164521 -235.37512 0 1567200 -235.37512 -235.37512 0.0023835373 0.013626099 0.0085069888 -0.014982476 -235.37512 0 1567300 -235.37512 -235.37512 -0.0026089302 -0.0023366325 -0.0027734515 -0.0027167067 -235.37512 0 1567400 -235.37512 -235.37512 -7.11689e-06 -3.9494317e-07 -9.9808714e-05 7.8852988e-05 -235.37512 0 1567500 -235.37512 -235.37512 -4.7298547e-08 -2.1287949e-07 7.3434625e-08 -2.4507737e-09 -235.37512 0 1567600 -235.37512 -235.37512 1.2814898e-09 1.3215122e-09 2.5786258e-09 -5.5668463e-11 -235.37512 0 1567638 -235.37512 -235.37512 8.510112e-11 -1.9126762e-09 3.7839976e-11 2.1301396e-09 -235.37512 0 Loop time of 0.383494 on 1 procs for 1122 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.374570769 -235.375118877 -235.375118877 Force two-norm initial, final = 0.298079 7.61041e-12 Force max component initial, final = 0.284195 4.56853e-12 Final line search alpha, max atom move = 1 4.56853e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29386 | 0.29386 | 0.29386 | 0.0 | 76.63 Neigh | 0.013515 | 0.013515 | 0.013515 | 0.0 | 3.52 Comm | 0.017308 | 0.017308 | 0.017308 | 0.0 | 4.51 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.06 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.25 Other | | 0.05761 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 66 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567638 -235.34775 -235.34775 58.60012 -27.518084 65.786409 137.53204 -235.34775 0 1567700 -235.34831 -235.34831 1.8333872 3.6061446 2.9486764 -1.0546594 -235.34831 0 1567800 -235.34833 -235.34833 -0.06982618 0.021044592 -0.036906666 -0.19361647 -235.34833 0 1567900 -235.34834 -235.34834 0.050375093 0.044900539 0.10624094 -1.619925e-05 -235.34834 0 1568000 -235.34834 -235.34834 -0.12220568 -0.096588967 -0.1089629 -0.16106518 -235.34834 0 1568100 -235.34834 -235.34834 -0.011124841 0.0080838108 -0.01873687 -0.022721464 -235.34834 0 1568200 -235.34834 -235.34834 0.0010408356 0.0017511658 0.00074713555 0.00062420536 -235.34834 0 1568206 -235.34834 -235.34834 0.00031743884 0.00031386289 0.00065902022 -2.0566599e-05 -235.34834 0 Loop time of 0.211517 on 1 procs for 568 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.347747945 -235.348336666 -235.348336666 Force two-norm initial, final = 0.336654 1.76178e-06 Force max component initial, final = 0.294883 1.41279e-06 Final line search alpha, max atom move = 1 1.41279e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14658 | 0.14658 | 0.14658 | 0.0 | 69.30 Neigh | 0.025695 | 0.025695 | 0.025695 | 0.0 | 12.15 Comm | 0.010448 | 0.010448 | 0.010448 | 0.0 | 4.94 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.05 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.21 Other | | 0.02823 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 126 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 : 1568206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568206 -235.31543 -235.31543 50.774966 -30.588761 37.513102 145.40056 -235.31543 0 1568300 -235.31622 -235.31622 -2.3891453 -5.8487166 -3.9266758 2.6079565 -235.31622 0 1568400 -235.31624 -235.31624 -0.24215358 -0.1371689 -0.23722693 -0.3520649 -235.31624 0 1568500 -235.31624 -235.31624 -0.049229256 -0.03225504 0.026908962 -0.14234169 -235.31624 0 1568600 -235.31624 -235.31624 0.022924604 0.029343483 0.022518854 0.016911475 -235.31624 0 1568700 -235.31624 -235.31624 0.00029278307 0.00073612891 9.4898111e-05 4.7322205e-05 -235.31624 0 1568710 -235.31624 -235.31624 0.0042105363 0.0018397152 0.0064943544 0.0042975395 -235.31624 0 Loop time of 0.175495 on 1 procs for 504 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315427452 -235.3162365 -235.3162365 Force two-norm initial, final = 0.335281 1.73005e-05 Force max component initial, final = 0.311785 1.39263e-05 Final line search alpha, max atom move = 1 1.39263e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12199 | 0.12199 | 0.12199 | 0.0 | 69.51 Neigh | 0.021545 | 0.021545 | 0.021545 | 0.0 | 12.28 Comm | 0.0086138 | 0.0086138 | 0.0086138 | 0.0 | 4.91 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.05 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.21 Other | | 0.0229 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568710 -235.2861 -235.2861 90.412774 35.688575 29.907335 205.64241 -235.2861 0 1568800 -235.28779 -235.28779 7.1150784 9.8555724 8.5453219 2.9443409 -235.28779 0 1568900 -235.28786 -235.28786 -4.6560457 -3.8569706 -4.2212119 -5.8899547 -235.28786 0 1569000 -235.28797 -235.28797 -4.4201393 0.46597662 -2.9511729 -10.775222 -235.28797 0 1569100 -235.28799 -235.28799 -0.076840671 0.94763442 0.92648559 -2.104642 -235.28799 0 1569200 -235.28799 -235.28799 0.54318013 0.83036135 0.42420739 0.37497164 -235.28799 0 1569300 -235.28799 -235.28799 -0.0020706734 0.027924903 -0.039588457 0.0054515339 -235.28799 0 1569400 -235.28799 -235.28799 0.0021199879 -0.0043689214 0.0025120614 0.0082168237 -235.28799 0 1569500 -235.28799 -235.28799 0.0026932734 0.0029151657 0.0023163749 0.0028482795 -235.28799 0 1569600 -235.28799 -235.28799 2.1466194e-05 0.0001539164 -8.7362548e-05 -2.1552656e-06 -235.28799 0 1569700 -235.28799 -235.28799 0.00020887006 0.00023420459 0.00017010579 0.00022229979 -235.28799 0 1569800 -235.28799 -235.28799 1.9665741e-06 8.4240183e-06 -1.4765714e-06 -1.0477247e-06 -235.28799 0 1569900 -235.28799 -235.28799 -3.7279163e-06 -2.0523775e-06 -4.5640035e-06 -4.567368e-06 -235.28799 0 1569984 -235.28799 -235.28799 -3.1902895e-07 -3.7224635e-07 -2.810127e-07 -3.0382781e-07 -235.28799 0 Loop time of 0.67381 on 1 procs for 1274 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.286097155 -235.287994328 -235.287994328 Force two-norm initial, final = 0.462847 1.21441e-09 Force max component initial, final = 0.440999 7.98304e-10 Final line search alpha, max atom move = 1 7.98304e-10 Iterations, force evaluations = 1274 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47345 | 0.47345 | 0.47345 | 0.0 | 70.26 Neigh | 0.10308 | 0.10308 | 0.10308 | 0.0 | 15.30 Comm | 0.028224 | 0.028224 | 0.028224 | 0.0 | 4.19 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.03 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.16 Other | | 0.06773 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 496 Dangerous builds = 427 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569984 -235.27156 -235.27156 123.11351 108.51469 22.348229 238.47762 -235.27156 0 1570000 -235.27414 -235.27414 6.1111754 16.193218 13.184611 -11.044303 -235.27414 0 1570100 -235.2742 -235.2742 -5.4659879 -4.2878268 -4.6220507 -7.4880861 -235.2742 0 1570200 -235.2743 -235.2743 3.5258501 3.6557626 3.6941334 3.2276543 -235.2743 0 1570300 -235.27435 -235.27435 0.36216242 0.15372697 0.80503915 0.12772115 -235.27435 0 1570400 -235.27435 -235.27435 0.018763593 -0.032463324 0.035450571 0.053303533 -235.27435 0 1570500 -235.27435 -235.27435 0.0007058027 0.0049362127 -0.0029140792 9.5274562e-05 -235.27435 0 1570600 -235.27435 -235.27435 -3.732946e-06 -0.00023471567 3.65602e-05 0.00018695664 -235.27435 0 1570672 -235.27435 -235.27435 -4.6478222e-05 -0.00023915348 -8.3544697e-05 0.00018326352 -235.27435 0 Loop time of 0.338445 on 1 procs for 688 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 = -235.271560417 -235.27434775 -235.27434775 Force two-norm initial, final = 0.575814 6.80119e-07 Force max component initial, final = 0.511504 5.12799e-07 Final line search alpha, max atom move = 1 5.12799e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19238 | 0.19238 | 0.19238 | 0.0 | 56.84 Neigh | 0.088543 | 0.088543 | 0.088543 | 0.0 | 26.16 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 5.55 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.18 Other | | 0.03804 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 391 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570672 -235.27209 -235.27209 43.986503 34.661555 8.6364945 88.661458 -235.27209 0 1570700 -235.27236 -235.27236 -8.843437 -8.216769 -8.1931637 -10.120378 -235.27236 0 1570800 -235.27242 -235.27242 0.35130312 0.37677593 0.15981146 0.51732197 -235.27242 0 1570900 -235.27242 -235.27242 0.0034548045 -0.017772996 0.00783799 0.020299419 -235.27242 0 1570984 -235.27242 -235.27242 3.3829539e-05 0.00031840914 0.00042834152 -0.00064526204 -235.27242 0 Loop time of 0.232388 on 1 procs for 312 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.272090625 -235.272418507 -235.272418507 Force two-norm initial, final = 0.209428 3.40254e-06 Force max component initial, final = 0.190215 1.38425e-06 Final line search alpha, max atom move = 0.5 6.92125e-07 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16776 | 0.16776 | 0.16776 | 0.0 | 72.19 Neigh | 0.02695 | 0.02695 | 0.02695 | 0.0 | 11.60 Comm | 0.0068698 | 0.0068698 | 0.0068698 | 0.0 | 2.96 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.11 Other | | 0.03052 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 132 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 : 1570984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570984 -235.27209 -235.27209 4.0474713 -0.73047309 1.6715433 11.201344 -235.27209 0 1571000 -235.27209 -235.27209 0.35139955 0.82782415 -0.014664497 0.24103898 -235.27209 0 1571100 -235.27209 -235.27209 -0.023813828 0.002742077 -0.037856785 -0.036326774 -235.27209 0 1571200 -235.27209 -235.27209 -0.011953539 -0.016403463 -0.01647498 -0.0029821734 -235.27209 0 1571300 -235.27209 -235.27209 -0.026280576 -0.0035875739 -0.023093295 -0.052160858 -235.27209 0 1571330 -235.27209 -235.27209 -0.011840904 -0.0044574851 -0.0048872769 -0.02617795 -235.27209 0 Loop time of 0.162429 on 1 procs for 346 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.272086007 -235.272091043 -235.272091043 Force two-norm initial, final = 0.0248969 6.37825e-05 Force max component initial, final = 0.0240331 5.61651e-05 Final line search alpha, max atom move = 1 5.61651e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1171 | 0.1171 | 0.1171 | 0.0 | 72.09 Neigh | 0.0014627 | 0.0014627 | 0.0014627 | 0.0 | 0.90 Comm | 0.020025 | 0.020025 | 0.020025 | 0.0 | 12.33 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.05 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.17 Other | | 0.02348 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 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 : 1571330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571330 -235.27264 -235.27264 -6.8259338 1.3128315 -2.7458758 -19.044757 -235.27264 0 1571400 -235.27265 -235.27265 0.30716573 0.27988309 0.26307856 0.37853554 -235.27265 0 1571500 -235.27265 -235.27265 -0.0091497092 -0.028500773 0.013196024 -0.012144379 -235.27265 0 1571600 -235.27265 -235.27265 -0.00045300864 -0.0018987583 0.00046486401 7.4868353e-05 -235.27265 0 1571608 -235.27265 -235.27265 -0.00059542677 0.00044783242 -0.0012606544 -0.00097345833 -235.27265 0 Loop time of 0.102174 on 1 procs for 278 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.272639029 -235.272653747 -235.272653747 Force two-norm initial, final = 0.0423095 6.29158e-06 Force max component initial, final = 0.0408618 2.70477e-06 Final line search alpha, max atom move = 1 2.70477e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079381 | 0.079381 | 0.079381 | 0.0 | 77.69 Neigh | 0.0033164 | 0.0033164 | 0.0033164 | 0.0 | 3.25 Comm | 0.0044031 | 0.0044031 | 0.0044031 | 0.0 | 4.31 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.05 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.23 Other | | 0.01478 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571608 -235.27556 -235.27556 -58.041832 -49.998052 -8.5360511 -115.59139 -235.27556 0 1571700 -235.2761 -235.2761 -11.883304 -16.271433 -14.839583 -4.5388964 -235.2761 0 1571800 -235.2762 -235.2762 -2.7153358 0.8547163 -0.3018208 -8.6989029 -235.2762 0 1571900 -235.27627 -235.27627 1.0538482 -0.50858556 1.5780706 2.0920596 -235.27627 0 1572000 -235.27628 -235.27628 -0.37892389 -0.049893387 -0.57176231 -0.51511598 -235.27628 0 1572100 -235.27628 -235.27628 -0.031677323 -0.044235564 -0.22600027 0.17520386 -235.27628 0 1572200 -235.27628 -235.27628 -0.00030262253 0.0006505061 -0.00099834545 -0.00056002826 -235.27628 0 1572300 -235.27628 -235.27628 -0.00010636434 0.00011396441 -9.7983991e-05 -0.00033507344 -235.27628 0 1572400 -235.27628 -235.27628 -2.2705199e-05 -6.0274994e-06 -1.8523879e-05 -4.356422e-05 -235.27628 0 1572489 -235.27628 -235.27628 1.3490808e-07 7.9154605e-07 -1.2334724e-06 8.4665055e-07 -235.27628 0 Loop time of 0.388971 on 1 procs for 881 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 = -235.275561565 -235.276278439 -235.276278439 Force two-norm initial, final = 0.276524 3.64823e-09 Force max component initial, final = 0.248007 2.64526e-09 Final line search alpha, max atom move = 1 2.64526e-09 Iterations, force evaluations = 881 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22568 | 0.22568 | 0.22568 | 0.0 | 58.02 Neigh | 0.098975 | 0.098975 | 0.098975 | 0.0 | 25.45 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 5.36 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.18 Other | | 0.04262 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 468 Dangerous builds = 421 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572489 -235.29153 -235.29153 -117.16889 -100.86654 -17.151318 -233.4888 -235.29153 0 1572500 -235.29229 -235.29229 -67.148926 -66.669275 -68.025869 -66.751632 -235.29229 0 1572600 -235.29393 -235.29393 -8.3621425 -20.915651 -15.261536 11.090759 -235.29393 0 1572700 -235.29418 -235.29418 11.06031 14.157503 12.720312 6.3031149 -235.29418 0 1572800 -235.29426 -235.29426 -4.095432 -2.0781552 -2.9838891 -7.2242517 -235.29426 0 1572900 -235.2944 -235.2944 -7.8660854 -17.55227 -12.792962 6.7469753 -235.2944 0 1573000 -235.29442 -235.29442 0.31480402 0.37347052 0.23777741 0.33316412 -235.29442 0 1573100 -235.29442 -235.29442 0.065217392 -0.0047230934 0.081860542 0.11851473 -235.29442 0 1573200 -235.29442 -235.29442 0.0029939477 0.032116663 -0.0095453372 -0.013589483 -235.29442 0 1573300 -235.29442 -235.29442 0.0023238895 0.0023600817 0.0044090161 0.00020257075 -235.29442 0 1573400 -235.29442 -235.29442 7.4603242e-05 6.6254824e-05 0.00010182369 5.573121e-05 -235.29442 0 1573500 -235.29442 -235.29442 6.827628e-06 1.0402811e-05 6.0543936e-06 4.0256792e-06 -235.29442 0 1573589 -235.29442 -235.29442 2.7800082e-08 3.7511025e-08 4.8529444e-08 -2.6402225e-09 -235.29442 0 Loop time of 0.509702 on 1 procs for 1100 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.291534204 -235.294417834 -235.294417834 Force two-norm initial, final = 0.55858 1.95423e-10 Force max component initial, final = 0.500899 1.04015e-10 Final line search alpha, max atom move = 1 1.04015e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28239 | 0.28239 | 0.28239 | 0.0 | 55.40 Neigh | 0.14315 | 0.14315 | 0.14315 | 0.0 | 28.08 Comm | 0.02826 | 0.02826 | 0.02826 | 0.0 | 5.54 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.04 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.18 Other | | 0.0548 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 633 Dangerous builds = 557 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573589 -235.32319 -235.32319 -80.71403 -25.499861 -24.412343 -192.22988 -235.32319 0 1573600 -235.32358 -235.32358 -40.101849 -34.00318 -35.933926 -50.368441 -235.32358 0 1573700 -235.32459 -235.32459 -3.4037262 -14.04749 -9.523032 13.359344 -235.32459 0 1573800 -235.32469 -235.32469 4.3041625 6.9899433 5.8048329 0.1177114 -235.32469 0 1573900 -235.32479 -235.32479 1.8783515 -0.10358116 -1.4054126 7.1440481 -235.32479 0 1574000 -235.3248 -235.3248 -0.011400825 -0.010522506 -0.021433658 -0.0022463103 -235.3248 0 1574100 -235.3248 -235.3248 -0.10901056 -0.04425165 -0.16908014 -0.11369987 -235.3248 0 1574200 -235.3248 -235.3248 -0.051686977 -0.010880174 -0.049255728 -0.094925028 -235.3248 0 1574300 -235.3248 -235.3248 0.0018510751 -0.023707365 0.011417283 0.017843308 -235.3248 0 1574397 -235.3248 -235.3248 -8.6659108e-05 0.0013122392 -0.00036637039 -0.0012058462 -235.3248 0 Loop time of 0.453176 on 1 procs for 808 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.323193455 -235.324800816 -235.324800816 Force two-norm initial, final = 0.429282 7.10198e-06 Force max component initial, final = 0.412284 2.81401e-06 Final line search alpha, max atom move = 1 2.81401e-06 Iterations, force evaluations = 808 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26111 | 0.26111 | 0.26111 | 0.0 | 57.62 Neigh | 0.10704 | 0.10704 | 0.10704 | 0.0 | 23.62 Comm | 0.020967 | 0.020967 | 0.020967 | 0.0 | 4.63 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.14 Other | | 0.06326 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 481 Dangerous builds = 422 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574397 -235.35553 -235.35553 -48.427202 30.195756 -39.462987 -136.01437 -235.35553 0 1574400 -235.35564 -235.35564 -23.699928 -34.328609 -30.658268 -6.1129062 -235.35564 0 1574500 -235.35615 -235.35615 -5.8605523 -7.8970443 -7.2074426 -2.4771699 -235.35615 0 1574600 -235.35622 -235.35622 7.3893453 5.288184 9.2963388 7.5835132 -235.35622 0 1574700 -235.35622 -235.35622 -0.2807607 -0.070294594 -0.44285626 -0.32913123 -235.35622 0 1574800 -235.35622 -235.35622 -0.00019653985 0.019290007 -0.01470479 -0.005174836 -235.35622 0 1574900 -235.35622 -235.35622 0.0029645243 0.0018412339 0.00090230937 0.0061500295 -235.35622 0 1575000 -235.35622 -235.35622 5.5915666e-07 1.1887326e-05 -8.3346181e-07 -9.3763946e-06 -235.35622 0 1575100 -235.35622 -235.35622 7.5728428e-09 2.6833667e-07 4.3561511e-07 -6.8123326e-07 -235.35622 0 1575196 -235.35622 -235.35622 4.6888209e-10 8.9219853e-10 1.1270279e-09 -6.1258019e-10 -235.35622 0 Loop time of 0.694402 on 1 procs for 799 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.355526805 -235.356222998 -235.356222998 Force two-norm initial, final = 0.316482 4.77202e-12 Force max component initial, final = 0.291674 2.41697e-12 Final line search alpha, max atom move = 1 2.41697e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40004 | 0.40004 | 0.40004 | 0.0 | 57.61 Neigh | 0.16875 | 0.16875 | 0.16875 | 0.0 | 24.30 Comm | 0.030254 | 0.030254 | 0.030254 | 0.0 | 4.36 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.09456 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 295 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575196 -235.38012 -235.38012 -64.831551 15.139256 -72.237644 -137.39627 -235.38012 0 1575200 -235.38023 -235.38023 2.1419479 -7.4716284 -3.1879538 17.085426 -235.38023 0 1575300 -235.38069 -235.38069 0.9254943 3.8115968 3.496884 -4.5319979 -235.38069 0 1575400 -235.3807 -235.3807 0.2791154 0.5559747 0.54362188 -0.26225038 -235.3807 0 1575500 -235.3807 -235.3807 0.1508034 0.17595018 0.22926732 0.047192708 -235.3807 0 1575600 -235.3807 -235.3807 -0.060146657 -0.0064040586 -0.041355141 -0.13268077 -235.3807 0 1575700 -235.3807 -235.3807 0.10379822 0.10000679 0.083392367 0.12799551 -235.3807 0 1575800 -235.3807 -235.3807 -0.0069427978 -0.027029678 -0.013335243 0.019536527 -235.3807 0 1575900 -235.3807 -235.3807 0.003867536 -0.048227408 0.085094344 -0.025264328 -235.3807 0 1576000 -235.3807 -235.3807 6.6613131e-06 -2.8626623e-05 5.0686133e-05 -2.0755707e-06 -235.3807 0 1576060 -235.3807 -235.3807 6.670231e-08 3.9284742e-07 -3.6178241e-07 1.6904192e-07 -235.3807 0 Loop time of 0.726619 on 1 procs for 864 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.380120642 -235.38070395 -235.38070395 Force two-norm initial, final = 0.338369 1.2379e-09 Force max component initial, final = 0.294615 8.41913e-10 Final line search alpha, max atom move = 1 8.41913e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49852 | 0.49852 | 0.49852 | 0.0 | 68.61 Neigh | 0.071494 | 0.071494 | 0.071494 | 0.0 | 9.84 Comm | 0.046999 | 0.046999 | 0.046999 | 0.0 | 6.47 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.11 Other | | 0.1086 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 173 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 : 1576060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576060 -235.39497 -235.39497 -106.60925 -31.982182 -107.53269 -180.31288 -235.39497 0 1576100 -235.39578 -235.39578 -9.3117082 -11.385946 -11.304619 -5.2445597 -235.39578 0 1576200 -235.39583 -235.39583 -2.1969254 0.5488961 0.52122276 -7.660895 -235.39583 0 1576300 -235.39593 -235.39593 -6.2265388 -3.7449589 -7.8952922 -7.0393655 -235.39593 0 1576400 -235.39595 -235.39595 -0.11912612 0.36883141 -0.20254149 -0.52366828 -235.39595 0 1576500 -235.39595 -235.39595 0.012251696 0.038827315 -0.46882487 0.46675264 -235.39595 0 1576600 -235.39595 -235.39595 0.010390451 0.013700959 0.056341767 -0.038871372 -235.39595 0 1576700 -235.39595 -235.39595 0.0021712336 0.0080969714 -0.0025710717 0.00098780119 -235.39595 0 1576791 -235.39595 -235.39595 5.2247182e-06 -7.24261e-06 4.7877735e-06 1.8128991e-05 -235.39595 0 Loop time of 0.757646 on 1 procs for 731 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.39497078 -235.395954645 -235.395954645 Force two-norm initial, final = 0.459773 4.68842e-07 Force max component initial, final = 0.386594 8.87622e-08 Final line search alpha, max atom move = 0.5 4.43811e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47137 | 0.47137 | 0.47137 | 0.0 | 62.21 Neigh | 0.19441 | 0.19441 | 0.19441 | 0.0 | 25.66 Comm | 0.036182 | 0.036182 | 0.036182 | 0.0 | 4.78 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.09 Other | | 0.05485 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 403 Dangerous builds = 375 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576791 -235.40243 -235.40243 -138.69499 -68.662322 -118.98589 -228.43676 -235.40243 0 1576800 -235.40307 -235.40307 -118.30514 -131.71686 -140.79768 -82.400879 -235.40307 0 1576900 -235.40412 -235.40412 -2.7418093 0.23566746 0.51705483 -8.9781501 -235.40412 0 1577000 -235.40416 -235.40416 5.4304386 3.8546204 3.6958644 8.7408311 -235.40416 0 1577100 -235.4043 -235.4043 -2.0590499 -2.191868 -1.8067569 -2.1785248 -235.4043 0 1577200 -235.40434 -235.40434 0.13928136 0.0080247348 0.29971957 0.11009978 -235.40434 0 1577300 -235.40434 -235.40434 0.3354215 0.20664288 0.54876418 0.25085743 -235.40434 0 1577400 -235.40434 -235.40434 0.26592446 0.33756016 0.20049015 0.25972307 -235.40434 0 1577500 -235.40434 -235.40434 -0.40843675 -0.4606024 -0.43240202 -0.33230582 -235.40434 0 1577600 -235.40434 -235.40434 -0.0062464199 0.0080744208 0.0088074586 -0.035621139 -235.40434 0 1577700 -235.40434 -235.40434 -0.0041284755 -0.0018055312 0.0030995071 -0.013679402 -235.40434 0 1577800 -235.40434 -235.40434 -0.021726772 -0.023118824 -0.026139507 -0.015921985 -235.40434 0 1577900 -235.40434 -235.40434 0.0016988488 -0.0038865869 0.011766252 -0.0027831183 -235.40434 0 1577966 -235.40434 -235.40434 0.00059379513 0.00045028447 0.00085841684 0.00047268409 -235.40434 0 Loop time of 0.626769 on 1 procs for 1175 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.402429867 -235.404341073 -235.404341073 Force two-norm initial, final = 0.577722 2.3569e-06 Force max component initial, final = 0.489671 1.83984e-06 Final line search alpha, max atom move = 1 1.83984e-06 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38372 | 0.38372 | 0.38372 | 0.0 | 61.22 Neigh | 0.14431 | 0.14431 | 0.14431 | 0.0 | 23.02 Comm | 0.027368 | 0.027368 | 0.027368 | 0.0 | 4.37 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.16 Other | | 0.07015 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 562 Dangerous builds = 514 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577966 -235.40704 -235.40704 -155.25845 -87.234428 -117.7572 -260.78372 -235.40704 0 1578000 -235.4097 -235.4097 4.5330485 2.8676378 2.3730367 8.3584711 -235.4097 0 1578100 -235.40977 -235.40977 -6.1054051 -7.4737752 -7.8085459 -3.0338942 -235.40977 0 1578200 -235.4098 -235.4098 -2.6545546 -0.63782953 -0.16662408 -7.1592103 -235.4098 0 1578300 -235.40999 -235.40999 0.99916907 1.611252 1.4207524 -0.034497202 -235.40999 0 1578400 -235.41001 -235.41001 0.3419209 0.3874762 0.33903375 0.29925275 -235.41001 0 1578500 -235.41002 -235.41002 -0.012190694 -0.0043009106 -0.016086319 -0.016184852 -235.41002 0 1578600 -235.41002 -235.41002 0.31166513 0.25211524 0.34394292 0.33893722 -235.41002 0 1578700 -235.41002 -235.41002 -0.0048640987 0.028886014 -0.0059667132 -0.037511597 -235.41002 0 1578785 -235.41002 -235.41002 0.00050305706 -0.0031094011 0.0023857002 0.0022328722 -235.41002 0 Loop time of 0.413255 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.407037571 -235.410023856 -235.410023856 Force two-norm initial, final = 0.649537 1.12613e-05 Force max component initial, final = 0.55885 6.65972e-06 Final line search alpha, max atom move = 1 6.65972e-06 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22427 | 0.22427 | 0.22427 | 0.0 | 54.27 Neigh | 0.12194 | 0.12194 | 0.12194 | 0.0 | 29.51 Comm | 0.023295 | 0.023295 | 0.023295 | 0.0 | 5.64 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.18 Other | | 0.04287 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 581 Dangerous builds = 527 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578785 -235.40907 -235.40907 -124.44167 -65.656449 -109.85368 -197.81489 -235.40907 0 1578800 -235.40945 -235.40945 -44.162617 -53.640905 -56.716761 -22.130185 -235.40945 0 1578900 -235.4102 -235.4102 -4.4042983 -0.41328876 1.9070549 -14.706661 -235.4102 0 1579000 -235.41034 -235.41034 9.8455326 7.1479111 5.5476956 16.840991 -235.41034 0 1579100 -235.41039 -235.41039 -3.8957249 -7.05419 -9.0508642 4.4178795 -235.41039 0 1579200 -235.4105 -235.4105 -0.06814836 -0.056793323 0.2716676 -0.41931936 -235.4105 0 1579300 -235.41051 -235.41051 0.010732384 -0.023683054 0.06908067 -0.013200463 -235.41051 0 1579400 -235.41051 -235.41051 -0.0093363714 -0.087663645 -0.018264492 0.077919023 -235.41051 0 1579500 -235.41051 -235.41051 0.0023364032 0.0093734561 0.049839025 -0.052203272 -235.41051 0 1579600 -235.41051 -235.41051 -0.0037600267 -0.010739396 0.00020517611 -0.00074586058 -235.41051 0 1579669 -235.41051 -235.41051 0.001631399 0.0015049849 0.00070255113 0.002686661 -235.41051 0 Loop time of 0.452358 on 1 procs for 884 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 = -235.409073091 -235.410510123 -235.410510123 Force two-norm initial, final = 0.510457 1.05808e-05 Force max component initial, final = 0.423773 5.75601e-06 Final line search alpha, max atom move = 1 5.75601e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2384 | 0.2384 | 0.2384 | 0.0 | 52.70 Neigh | 0.14143 | 0.14143 | 0.14143 | 0.0 | 31.27 Comm | 0.025386 | 0.025386 | 0.025386 | 0.0 | 5.61 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.17 Other | | 0.04623 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 646 Dangerous builds = 591 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579669 -235.39665 -235.39665 -51.018764 -24.553256 -84.122251 -44.380786 -235.39665 0 1579700 -235.3967 -235.3967 4.6940645 7.4332315 3.4092331 3.239729 -235.3967 0 1579800 -235.39671 -235.39671 0.037649272 0.1284461 -0.028731329 0.013233043 -235.39671 0 1579900 -235.39671 -235.39671 -0.053377446 -0.11013519 -0.01876525 -0.031231898 -235.39671 0 1580000 -235.39671 -235.39671 0.11212305 0.12773833 0.078867787 0.12976304 -235.39671 0 1580100 -235.39671 -235.39671 -0.00099297566 0.0007615429 -0.0027543891 -0.00098608077 -235.39671 0 1580169 -235.39671 -235.39671 -3.8817094e-05 -0.0010802466 0.0005802237 0.00038357159 -235.39671 0 Loop time of 0.239402 on 1 procs for 500 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.396652103 -235.39670636 -235.39670636 Force two-norm initial, final = 0.210519 2.82114e-06 Force max component initial, final = 0.18017 2.313e-06 Final line search alpha, max atom move = 1 2.313e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16611 | 0.16611 | 0.16611 | 0.0 | 69.39 Neigh | 0.0072196 | 0.0072196 | 0.0072196 | 0.0 | 3.02 Comm | 0.007628 | 0.007628 | 0.007628 | 0.0 | 3.19 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.19 Other | | 0.05791 | | | 24.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580169 -235.3656 -235.3656 40.460408 17.082559 -29.195121 133.49378 -235.3656 0 1580200 -235.36672 -235.36672 -2.2053839 -4.6666328 -8.2529341 6.3034153 -235.36672 0 1580300 -235.36683 -235.36683 -0.77438072 1.0269823 -1.3858178 -1.9643066 -235.36683 0 1580400 -235.36685 -235.36685 0.51890392 0.53039208 0.48207908 0.54424059 -235.36685 0 1580500 -235.36685 -235.36685 0.031798857 -0.01942401 0.0070322542 0.10778833 -235.36685 0 1580600 -235.36685 -235.36685 -0.0010922194 -0.009037541 0.00016287713 0.0055980055 -235.36685 0 1580699 -235.36685 -235.36685 7.6045343e-05 7.5639195e-05 1.8536679e-06 0.00015064316 -235.36685 0 Loop time of 0.221352 on 1 procs for 530 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 = -235.36559674 -235.366852427 -235.366852427 Force two-norm initial, final = 0.305116 7.35289e-07 Force max component initial, final = 0.285881 3.22505e-07 Final line search alpha, max atom move = 1 3.22505e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13111 | 0.13111 | 0.13111 | 0.0 | 59.23 Neigh | 0.052231 | 0.052231 | 0.052231 | 0.0 | 23.60 Comm | 0.011914 | 0.011914 | 0.011914 | 0.0 | 5.38 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.03 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.18 Other | | 0.02562 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 232 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580699 -235.3263 -235.3263 172.34529 87.424606 78.330762 351.28051 -235.3263 0 1580700 -235.3265 -235.3265 -64.1737 -133.622 -142.3108 83.411701 -235.3265 0 1580800 -235.33338 -235.33338 2.7813223 3.5278317 1.9601508 2.8559846 -235.33338 0 1580900 -235.33345 -235.33345 -0.99698699 -0.76215847 -0.033106111 -2.1956964 -235.33345 0 1581000 -235.33346 -235.33346 0.0066434062 0.094636498 0.070805221 -0.1455115 -235.33346 0 1581100 -235.33346 -235.33346 -0.050495148 -0.074195611 -0.004432338 -0.072857496 -235.33346 0 1581200 -235.33346 -235.33346 -0.0094926375 -0.011283146 -0.011336427 -0.0058583388 -235.33346 0 1581300 -235.33346 -235.33346 -0.0045362463 -0.0070294776 -0.0061244388 -0.0004548224 -235.33346 0 1581400 -235.33346 -235.33346 -0.00065416162 -0.0037684834 0.00034092317 0.0014650754 -235.33346 0 Loop time of 0.272388 on 1 procs for 701 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 = -235.326303338 -235.333455609 -235.333455609 Force two-norm initial, final = 0.809567 8.90127e-06 Force max component initial, final = 0.752346 8.07797e-06 Final line search alpha, max atom move = 1 8.07797e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18171 | 0.18171 | 0.18171 | 0.0 | 66.71 Neigh | 0.042139 | 0.042139 | 0.042139 | 0.0 | 15.47 Comm | 0.013509 | 0.013509 | 0.013509 | 0.0 | 4.96 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.05 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.20 Other | | 0.03434 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 184 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 : 1581400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581400 -235.30287 -235.30287 252.51756 130.23977 173.8618 453.45112 -235.30287 0 1581500 -235.31156 -235.31156 -6.0605608 -11.498282 -14.409986 7.7265854 -235.31156 0 1581600 -235.31168 -235.31168 7.6166614 8.6364254 9.225708 4.9878509 -235.31168 0 1581700 -235.31178 -235.31178 -8.3073844 -6.6817113 -5.9201194 -12.320323 -235.31178 0 1581800 -235.31226 -235.31226 0.46617281 0.77645597 -0.77818059 1.4002431 -235.31226 0 1581900 -235.31236 -235.31236 -0.31474286 -0.28001031 -0.27560997 -0.38860831 -235.31236 0 1582000 -235.31236 -235.31236 0.55881894 0.26310122 1.5176336 -0.10427797 -235.31236 0 1582100 -235.31236 -235.31236 0.078476407 0.044420808 0.091964365 0.099044049 -235.31236 0 1582200 -235.31236 -235.31236 -0.0093433415 0.0030715228 0.039343314 -0.070444862 -235.31236 0 1582300 -235.31236 -235.31236 -0.0004695498 -0.00041566392 0.0004203788 -0.0014133643 -235.31236 0 1582386 -235.31236 -235.31236 -0.0001199598 -0.00024487211 -0.00010757954 -7.4277439e-06 -235.31236 0 Loop time of 0.547941 on 1 procs for 986 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.302870261 -235.312364249 -235.312364249 Force two-norm initial, final = 1.09293 5.76543e-07 Force max component initial, final = 0.971665 5.25319e-07 Final line search alpha, max atom move = 1 5.25319e-07 Iterations, force evaluations = 986 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25482 | 0.25482 | 0.25482 | 0.0 | 46.50 Neigh | 0.20541 | 0.20541 | 0.20541 | 0.0 | 37.49 Comm | 0.040097 | 0.040097 | 0.040097 | 0.0 | 7.32 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.14 Other | | 0.04672 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 745 Dangerous builds = 672 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582386 -235.29209 -235.29209 203.54173 111.6614 156.47232 342.49146 -235.29209 0 1582400 -235.29482 -235.29482 -58.318004 -59.970053 -59.202981 -55.780977 -235.29482 0 1582500 -235.29517 -235.29517 0.94152557 3.1745825 3.7477103 -4.0977161 -235.29517 0 1582600 -235.29521 -235.29521 0.033289413 0.025554769 0.036142921 0.038170548 -235.29521 0 1582700 -235.29521 -235.29521 0.055406009 0.037069729 0.046805521 0.082342775 -235.29521 0 1582800 -235.29521 -235.29521 0.00096836393 -0.016271222 0.00046841133 0.018707903 -235.29521 0 1582900 -235.29521 -235.29521 -3.2688175e-05 -0.00010562334 -0.00020242581 0.00020998462 -235.29521 0 1582934 -235.29521 -235.29521 -2.1416915e-05 -1.6007065e-05 -4.0012971e-05 -8.2307075e-06 -235.29521 0 Loop time of 0.199101 on 1 procs for 548 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.292091905 -235.295210468 -235.295210468 Force two-norm initial, final = 0.849991 1.35825e-07 Force max component initial, final = 0.734366 8.58115e-08 Final line search alpha, max atom move = 1 8.58115e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12999 | 0.12999 | 0.12999 | 0.0 | 65.29 Neigh | 0.034941 | 0.034941 | 0.034941 | 0.0 | 17.55 Comm | 0.010025 | 0.010025 | 0.010025 | 0.0 | 5.04 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.04 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.22 Other | | 0.02363 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 172 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 : 1582934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582934 -235.26949 -235.26949 178.12158 95.521987 141.69689 297.14586 -235.26949 0 1583000 -235.27129 -235.27129 -0.87430514 2.3735078 0.93989848 -5.9363217 -235.27129 0 1583100 -235.27135 -235.27135 -11.776087 -13.546164 -8.6626274 -13.119469 -235.27135 0 1583200 -235.27136 -235.27136 -0.21312772 -0.24254725 -0.19729525 -0.19954066 -235.27136 0 1583300 -235.27136 -235.27136 0.024321252 -0.053330455 0.14269405 -0.016399838 -235.27136 0 1583400 -235.27136 -235.27136 0.019472734 0.025346771 -0.010776042 0.043847471 -235.27136 0 1583500 -235.27136 -235.27136 -0.011826352 0.018089558 -0.069888982 0.016320367 -235.27136 0 1583600 -235.27136 -235.27136 0.0035625503 0.02077494 -0.032374807 0.022287518 -235.27136 0 1583700 -235.27136 -235.27136 -0.0003490282 0.0040728436 -0.0055571608 0.00043723264 -235.27136 0 1583800 -235.27136 -235.27136 -1.2701614e-05 1.569947e-05 -7.8130629e-05 2.4326317e-05 -235.27136 0 1583900 -235.27136 -235.27136 -4.1151916e-07 -3.823372e-07 -4.1773622e-07 -4.3448406e-07 -235.27136 0 1583987 -235.27136 -235.27136 1.5432862e-09 2.1143634e-09 5.3764074e-10 1.9778545e-09 -235.27136 0 Loop time of 0.402248 on 1 procs for 1053 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 = -235.269485125 -235.271357764 -235.271357764 Force two-norm initial, final = 0.740467 1.28897e-11 Force max component initial, final = 0.637365 4.53779e-12 Final line search alpha, max atom move = 1 4.53779e-12 Iterations, force evaluations = 1053 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28979 | 0.28979 | 0.28979 | 0.0 | 72.04 Neigh | 0.036812 | 0.036812 | 0.036812 | 0.0 | 9.15 Comm | 0.019136 | 0.019136 | 0.019136 | 0.0 | 4.76 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.05 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.22 Other | | 0.05541 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 174 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583987 -235.23891 -235.23891 190.04648 96.028226 146.51863 327.5926 -235.23891 0 1584000 -235.24074 -235.24074 -10.234428 -14.345297 -14.812142 -1.5458455 -235.24074 0 1584100 -235.24127 -235.24127 -2.7913848 -2.363235 -3.2613052 -2.7496141 -235.24127 0 1584200 -235.2413 -235.2413 1.0827782 1.2184231 0.87804571 1.1518656 -235.2413 0 1584300 -235.2413 -235.2413 0.10183436 -0.0823909 0.34480096 0.043093011 -235.2413 0 1584400 -235.2413 -235.2413 0.015613055 0.025477477 0.032593721 -0.011232032 -235.2413 0 1584500 -235.2413 -235.2413 -7.8560742e-05 -0.0014137187 0.0089183915 -0.007740355 -235.2413 0 1584547 -235.2413 -235.2413 -0.00081279192 -0.00026671126 -0.0014573933 -0.00071427118 -235.2413 0 Loop time of 0.230264 on 1 procs for 560 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 = -235.23890893 -235.241297842 -235.241297842 Force two-norm initial, final = 0.803479 3.63605e-06 Force max component initial, final = 0.702878 3.1275e-06 Final line search alpha, max atom move = 1 3.1275e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15468 | 0.15468 | 0.15468 | 0.0 | 67.18 Neigh | 0.034063 | 0.034063 | 0.034063 | 0.0 | 14.79 Comm | 0.011268 | 0.011268 | 0.011268 | 0.0 | 4.89 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.21 Other | | 0.02967 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 168 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 : 1584547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584547 -235.20815 -235.20815 230.90989 129.07676 165.9147 397.73822 -235.20815 0 1584600 -235.21162 -235.21162 -8.5089663 -11.253926 -10.803242 -3.4697312 -235.21162 0 1584700 -235.2117 -235.2117 -3.8534691 -0.97485029 -1.4298868 -9.1556704 -235.2117 0 1584800 -235.2118 -235.2118 -4.6101817 -6.1437914 -5.8956834 -1.7910704 -235.2118 0 1584900 -235.21203 -235.21203 -1.5326031 -1.8627795 -2.1075943 -0.62743556 -235.21203 0 1585000 -235.21204 -235.21204 -0.084249829 -0.098256415 -0.13522642 -0.019266655 -235.21204 0 1585100 -235.21204 -235.21204 -0.1640737 -0.050662887 -0.19512605 -0.24643216 -235.21204 0 1585200 -235.21204 -235.21204 -0.015496452 -0.03476158 0.023363505 -0.035091281 -235.21204 0 1585300 -235.21204 -235.21204 -0.38089741 -0.21713871 -0.32135236 -0.60420116 -235.21204 0 1585400 -235.21204 -235.21204 0.0034219321 0.036631943 0.011768725 -0.038134871 -235.21204 0 1585500 -235.21204 -235.21204 0.0028004058 -0.0052288866 0.0021694866 0.011460617 -235.21204 0 1585600 -235.21204 -235.21204 -0.0021223289 -0.0017597374 -0.0020008106 -0.0026064387 -235.21204 0 1585700 -235.21204 -235.21204 7.3007259e-08 -5.5125186e-06 1.5936235e-06 4.1379169e-06 -235.21204 0 1585800 -235.21204 -235.21204 -7.0966469e-10 6.2076995e-10 2.4537045e-09 -5.2034685e-09 -235.21204 0 1585861 -235.21204 -235.21204 -4.1880702e-10 -5.9780385e-10 -4.9366988e-10 -1.6494732e-10 -235.21204 0 Loop time of 0.579423 on 1 procs for 1314 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 = -235.208154253 -235.212043613 -235.212043613 Force two-norm initial, final = 0.974176 1.93555e-12 Force max component initial, final = 0.853651 1.28378e-12 Final line search alpha, max atom move = 1 1.28378e-12 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35237 | 0.35237 | 0.35237 | 0.0 | 60.81 Neigh | 0.12715 | 0.12715 | 0.12715 | 0.0 | 21.94 Comm | 0.030082 | 0.030082 | 0.030082 | 0.0 | 5.19 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.04 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.20 Other | | 0.06846 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 581 Dangerous builds = 528 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585861 -235.18837 -235.18837 292.23755 205.0658 191.27765 480.36919 -235.18837 0 1585900 -235.19433 -235.19433 -0.7877725 3.2398084 2.5813151 -8.1844409 -235.19433 0 1586000 -235.19475 -235.19475 3.4769896 3.7116027 2.0539634 4.6654026 -235.19475 0 1586100 -235.1948 -235.1948 -0.80483609 0.45150483 0.6306189 -3.496632 -235.1948 0 1586200 -235.1948 -235.1948 -0.17050928 -0.22185122 -0.2381256 -0.051551006 -235.1948 0 1586300 -235.1948 -235.1948 -0.0089363464 0.015069393 0.010156226 -0.052034659 -235.1948 0 1586400 -235.1948 -235.1948 -0.039009349 -0.034717778 -0.035597166 -0.046713102 -235.1948 0 1586500 -235.1948 -235.1948 -0.00049110571 -0.0036766289 -0.0029656466 0.0051689583 -235.1948 0 1586523 -235.1948 -235.1948 0.00044654944 -0.0031645455 -0.0030783598 0.0075825537 -235.1948 0 Loop time of 0.276863 on 1 procs for 662 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 = -235.188372401 -235.194804016 -235.194804016 Force two-norm initial, final = 1.2054 2.20012e-05 Force max component initial, final = 1.03139 1.62778e-05 Final line search alpha, max atom move = 1 1.62778e-05 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17811 | 0.17811 | 0.17811 | 0.0 | 64.33 Neigh | 0.050286 | 0.050286 | 0.050286 | 0.0 | 18.16 Comm | 0.013875 | 0.013875 | 0.013875 | 0.0 | 5.01 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.05 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.20 Other | | 0.03392 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 230 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586523 -235.18932 -235.18932 281.74561 222.93717 189.51381 432.78585 -235.18932 0 1586600 -235.1933 -235.1933 -1.0306639 -3.9987306 -2.8379275 3.7446664 -235.1933 0 1586700 -235.19339 -235.19339 1.9284216 1.1509609 1.8912277 2.7430763 -235.19339 0 1586800 -235.19339 -235.19339 0.066247631 0.057266035 0.067831357 0.073645503 -235.19339 0 1586900 -235.19339 -235.19339 -0.5110491 -0.42855441 -0.26132381 -0.84326908 -235.19339 0 1587000 -235.19339 -235.19339 -0.03594478 -0.13084817 -0.02885137 0.051865199 -235.19339 0 1587100 -235.19339 -235.19339 -0.04271535 -0.052250054 0.013387986 -0.089283981 -235.19339 0 1587200 -235.19339 -235.19339 -0.034264825 -0.042085982 0.0070144707 -0.067722963 -235.19339 0 1587300 -235.19339 -235.19339 0.011607514 0.012216146 0.010675374 0.011931024 -235.19339 0 1587400 -235.19339 -235.19339 0.00063209583 0.00067289367 0.00053867945 0.00068471436 -235.19339 0 1587500 -235.19339 -235.19339 1.003307e-05 -1.2865856e-05 1.8913129e-05 2.4051937e-05 -235.19339 0 1587600 -235.19339 -235.19339 6.7444617e-06 2.3928155e-05 -2.04602e-05 1.676543e-05 -235.19339 0 1587700 -235.19339 -235.19339 2.9515238e-06 5.9334398e-06 -1.5425389e-06 4.4636706e-06 -235.19339 0 1587800 -235.19339 -235.19339 3.3862125e-07 5.0468066e-07 1.0615649e-07 4.050266e-07 -235.19339 0 1587900 -235.19339 -235.19339 -1.6393826e-09 -8.2968064e-09 -6.6515913e-09 1.003025e-08 -235.19339 0 1587911 -235.19339 -235.19339 6.7526058e-09 7.1823021e-09 6.4446028e-09 6.6309126e-09 -235.19339 0 Loop time of 0.477655 on 1 procs for 1388 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 = -235.18931744 -235.193392795 -235.193392795 Force two-norm initial, final = 1.13069 2.5331e-11 Force max component initial, final = 0.929678 1.54328e-11 Final line search alpha, max atom move = 1 1.54328e-11 Iterations, force evaluations = 1388 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35547 | 0.35547 | 0.35547 | 0.0 | 74.42 Neigh | 0.031075 | 0.031075 | 0.031075 | 0.0 | 6.51 Comm | 0.022095 | 0.022095 | 0.022095 | 0.0 | 4.63 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.05 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.24 Other | | 0.06763 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587911 -235.19413 -235.19413 197.038 156.78626 158.13481 276.19294 -235.19413 0 1588000 -235.19524 -235.19524 11.69036 4.0541265 2.8813513 28.135602 -235.19524 0 1588100 -235.19533 -235.19533 0.63853207 0.53831291 0.66300446 0.71427882 -235.19533 0 1588200 -235.19534 -235.19534 0.082770583 -0.017326341 0.13115377 0.13448432 -235.19534 0 1588300 -235.19534 -235.19534 0.0062483873 -0.0027895703 0.013932778 0.0076019537 -235.19534 0 1588400 -235.19534 -235.19534 0.0030927899 0.0024156488 0.0048058633 0.0020568576 -235.19534 0 1588500 -235.19534 -235.19534 0.00038616863 0.0024927727 -0.0031957392 0.0018614724 -235.19534 0 1588600 -235.19534 -235.19534 2.1721942e-05 1.3318904e-05 3.8228791e-05 1.3618131e-05 -235.19534 0 1588627 -235.19534 -235.19534 4.2998112e-09 -9.2862513e-06 9.0502066e-06 2.4894419e-07 -235.19534 0 Loop time of 0.344542 on 1 procs for 716 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194126755 -235.195338984 -235.195338984 Force two-norm initial, final = 0.765734 4.90515e-08 Force max component initial, final = 0.593525 1.99607e-08 Final line search alpha, max atom move = 0.5 9.98035e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25031 | 0.25031 | 0.25031 | 0.0 | 72.65 Neigh | 0.044951 | 0.044951 | 0.044951 | 0.0 | 13.05 Comm | 0.014118 | 0.014118 | 0.014118 | 0.0 | 4.10 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.04 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.16 Other | | 0.03446 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 232 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 : 1588627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588627 -235.19612 -235.19612 151.23274 121.24726 121.1758 211.27515 -235.19612 0 1588700 -235.1966 -235.1966 13.418258 9.8748994 9.9711941 20.408682 -235.1966 0 1588800 -235.1967 -235.1967 -6.8707517 -8.5934192 -8.4940724 -3.5247636 -235.1967 0 1588900 -235.1968 -235.1968 6.0784584 5.4427538 1.8441321 10.948489 -235.1968 0 1589000 -235.19681 -235.19681 -0.13931867 -0.21346972 -0.020513112 -0.18397318 -235.19681 0 1589100 -235.19681 -235.19681 0.014871044 -0.08399888 0.10330528 0.025306729 -235.19681 0 1589200 -235.19681 -235.19681 -0.21832779 -0.29643758 -0.18264944 -0.17589633 -235.19681 0 1589300 -235.19681 -235.19681 0.015004363 -0.035025529 0.054174354 0.025864265 -235.19681 0 1589400 -235.19681 -235.19681 0.0077850614 0.010672234 0.0079140241 0.0047689259 -235.19681 0 1589476 -235.19681 -235.19681 0.00053427011 0.0012505186 0.00049256617 -0.00014027442 -235.19681 0 Loop time of 0.440134 on 1 procs for 849 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 = -235.196124727 -235.196808279 -235.196808279 Force two-norm initial, final = 0.587334 4.1446e-06 Force max component initial, final = 0.454142 2.6885e-06 Final line search alpha, max atom move = 1 2.6885e-06 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24872 | 0.24872 | 0.24872 | 0.0 | 56.51 Neigh | 0.11684 | 0.11684 | 0.11684 | 0.0 | 26.55 Comm | 0.023726 | 0.023726 | 0.023726 | 0.0 | 5.39 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.20 Other | | 0.04984 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 526 Dangerous builds = 502 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589476 -235.19734 -235.19734 94.445777 74.615356 75.928861 132.79311 -235.19734 0 1589500 -235.19745 -235.19745 -4.0711908 -11.093584 -10.720819 9.60083 -235.19745 0 1589600 -235.19754 -235.19754 4.3210493 5.9913608 5.8922463 1.0795408 -235.19754 0 1589700 -235.19759 -235.19759 1.0888342 0.6819702 0.5820563 2.0024761 -235.19759 0 1589800 -235.19759 -235.19759 0.49473773 0.6947986 0.36541065 0.42400394 -235.19759 0 1589900 -235.19759 -235.19759 0.004210708 -0.056600391 0.073970268 -0.0047377523 -235.19759 0 1590000 -235.19759 -235.19759 0.01293792 0.011686356 0.016204177 0.010923227 -235.19759 0 1590100 -235.19759 -235.19759 0.00013572459 0.0013701291 -0.0011496246 0.00018666921 -235.19759 0 1590142 -235.19759 -235.19759 0.0015794018 0.0012438572 0.0017685377 0.0017258107 -235.19759 0 Loop time of 0.377034 on 1 procs for 666 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197337146 -235.19759466 -235.19759466 Force two-norm initial, final = 0.367457 6.70988e-06 Force max component initial, final = 0.285499 3.80266e-06 Final line search alpha, max atom move = 1 3.80266e-06 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23576 | 0.23576 | 0.23576 | 0.0 | 62.53 Neigh | 0.07231 | 0.07231 | 0.07231 | 0.0 | 19.18 Comm | 0.016926 | 0.016926 | 0.016926 | 0.0 | 4.49 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.15 Other | | 0.05137 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 349 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590142 -235.19777 -235.19777 41.875421 32.783278 33.184311 59.658674 -235.19777 0 1590200 -235.19782 -235.19782 -0.60798661 -0.70584877 -0.71107078 -0.40704029 -235.19782 0 1590300 -235.19782 -235.19782 -0.40466802 -0.47610122 -0.36900993 -0.36889291 -235.19782 0 1590400 -235.19782 -235.19782 -0.022183966 -0.020565656 -0.0045162965 -0.041469946 -235.19782 0 1590500 -235.19782 -235.19782 0.00011453623 0.00040356168 0.00060037791 -0.0006603309 -235.19782 0 1590600 -235.19782 -235.19782 -0.0069586299 -0.0068495896 -0.0089744592 -0.0050518411 -235.19782 0 1590680 -235.19782 -235.19782 -4.9738195e-05 0.00023940401 0.00051323404 -0.00090185263 -235.19782 0 Loop time of 0.194088 on 1 procs for 538 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 = -235.197770687 -235.197824086 -235.197824086 Force two-norm initial, final = 0.163587 2.48414e-06 Force max component initial, final = 0.128279 1.93919e-06 Final line search alpha, max atom move = 1 1.93919e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1431 | 0.1431 | 0.1431 | 0.0 | 73.73 Neigh | 0.014377 | 0.014377 | 0.014377 | 0.0 | 7.41 Comm | 0.0092754 | 0.0092754 | 0.0092754 | 0.0 | 4.78 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.06 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.23 Other | | 0.02678 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 70 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 : 1590680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590680 -235.19778 -235.19778 -8.1555741 -6.4338895 -6.462906 -11.569927 -235.19778 0 1590700 -235.19778 -235.19778 0.12724033 -0.57466634 0.69992362 0.25646369 -235.19778 0 1590800 -235.19778 -235.19778 0.14569729 0.36002541 0.089221074 -0.01215461 -235.19778 0 1590865 -235.19778 -235.19778 -0.030328273 -0.016330608 -0.031912629 -0.042741582 -235.19778 0 Loop time of 0.0588379 on 1 procs for 185 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19777838 -235.197780389 -235.197780389 Force two-norm initial, final = 0.0318238 0.000125315 Force max component initial, final = 0.0248791 9.19081e-05 Final line search alpha, max atom move = 1 9.19081e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045232 | 0.045232 | 0.045232 | 0.0 | 76.88 Neigh | 0.0026357 | 0.0026357 | 0.0026357 | 0.0 | 4.48 Comm | 0.0026133 | 0.0026133 | 0.0026133 | 0.0 | 4.44 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Modify | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.22 Other | | 0.008206 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1590865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590865 -235.19733 -235.19733 -57.631316 -45.456837 -46.155145 -81.281967 -235.19733 0 1590900 -235.19738 -235.19738 6.2875486 3.5181536 3.6281321 11.71636 -235.19738 0 1591000 -235.19742 -235.19742 -0.10298408 -0.30186512 -0.29107959 0.28399247 -235.19742 0 1591100 -235.19743 -235.19743 0.045665876 -0.30768003 0.60888812 -0.16421046 -235.19743 0 1591200 -235.19743 -235.19743 0.011438316 -0.019337859 -0.0012039922 0.054856798 -235.19743 0 1591287 -235.19743 -235.19743 0.0026275344 0.0029363649 0.0025897198 0.0023565185 -235.19743 0 Loop time of 0.201151 on 1 procs for 422 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 = -235.197329672 -235.197426235 -235.197426235 Force two-norm initial, final = 0.224451 9.83199e-06 Force max component initial, final = 0.174781 6.31362e-06 Final line search alpha, max atom move = 1 6.31362e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11365 | 0.11365 | 0.11365 | 0.0 | 56.50 Neigh | 0.053226 | 0.053226 | 0.053226 | 0.0 | 26.46 Comm | 0.011117 | 0.011117 | 0.011117 | 0.0 | 5.53 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.04 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.18 Other | | 0.02273 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 244 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591287 -235.19604 -235.19604 -114.46424 -92.767436 -92.85068 -157.77459 -235.19604 0 1591300 -235.19615 -235.19615 -7.0514113 -2.3307594 -2.5015459 -16.321929 -235.19615 0 1591400 -235.19631 -235.19631 8.6934231 6.0657576 6.1379795 13.876532 -235.19631 0 1591500 -235.19638 -235.19638 -2.4418493 3.394399 3.1619316 -13.881879 -235.19638 0 1591600 -235.1964 -235.1964 0.04448502 0.45241489 0.11179264 -0.43075247 -235.1964 0 1591700 -235.1964 -235.1964 -0.031793105 -0.06644276 -0.056730225 0.027793672 -235.1964 0 1591800 -235.1964 -235.1964 -0.078926193 -0.068070708 -0.090017396 -0.078690475 -235.1964 0 1591900 -235.1964 -235.1964 -0.017291518 -0.007000667 -0.019508757 -0.025365129 -235.1964 0 1592000 -235.1964 -235.1964 -0.0036374857 -0.0029658464 -0.0036147465 -0.0043318641 -235.1964 0 1592001 -235.1964 -235.1964 0.0047847649 0.0055603795 0.0049047175 0.0038891978 -235.1964 0 Loop time of 0.50149 on 1 procs for 714 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19603764 -235.196402938 -235.196402938 Force two-norm initial, final = 0.442989 2.36592e-05 Force max component initial, final = 0.339239 1.1954e-05 Final line search alpha, max atom move = 1 1.1954e-05 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25528 | 0.25528 | 0.25528 | 0.0 | 50.91 Neigh | 0.14086 | 0.14086 | 0.14086 | 0.0 | 28.09 Comm | 0.026663 | 0.026663 | 0.026663 | 0.0 | 5.32 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.12 Other | | 0.07792 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 458 Dangerous builds = 442 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592001 -235.19392 -235.19392 -171.29157 -141.45893 -138.9413 -233.47448 -235.19392 0 1592100 -235.19453 -235.19453 -13.08998 -16.824251 -16.676045 -5.7696435 -235.19453 0 1592200 -235.19462 -235.19462 -3.1970337 -0.029830516 -0.11485068 -9.4464199 -235.19462 0 1592300 -235.19466 -235.19466 18.520434 20.375765 20.255778 14.929757 -235.19466 0 1592400 -235.19474 -235.19474 -3.5080972 -4.9940573 -1.1194932 -4.4107411 -235.19474 0 1592500 -235.19475 -235.19475 0.020710261 0.026753294 0.013564312 0.021813177 -235.19475 0 1592600 -235.19475 -235.19475 0.076262739 0.087896546 0.050615617 0.090276054 -235.19475 0 1592660 -235.19475 -235.19475 0.0010920754 0.010976498 0.0029874799 -0.010687752 -235.19475 0 Loop time of 0.58068 on 1 procs for 659 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193920498 -235.19474922 -235.19474922 Force two-norm initial, final = 0.661017 3.81238e-05 Force max component initial, final = 0.501932 2.3593e-05 Final line search alpha, max atom move = 1 2.3593e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30974 | 0.30974 | 0.30974 | 0.0 | 53.34 Neigh | 0.15831 | 0.15831 | 0.15831 | 0.0 | 27.26 Comm | 0.038218 | 0.038218 | 0.038218 | 0.0 | 6.58 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.12 Other | | 0.0736 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 668 Dangerous builds = 639 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592660 -235.19154 -235.19154 -204.03483 -163.54652 -168.43111 -280.12686 -235.19154 0 1592700 -235.19214 -235.19214 -10.378204 -24.874156 -24.297253 18.036796 -235.19214 0 1592800 -235.19251 -235.19251 10.745295 14.699714 14.506208 3.029964 -235.19251 0 1592900 -235.19264 -235.19264 -8.5241605 -7.7012976 -7.7348344 -10.136349 -235.19264 0 1593000 -235.19269 -235.19269 -2.4891116 -6.120137 -5.9218522 4.5746545 -235.19269 0 1593100 -235.19285 -235.19285 -1.6838682 -1.108463 -2.1738496 -1.7692921 -235.19285 0 1593200 -235.19286 -235.19286 0.13957587 0.29688523 0.08237004 0.039472327 -235.19286 0 1593300 -235.19286 -235.19286 -0.078493924 -0.06267134 -0.17176718 -0.0010432544 -235.19286 0 1593400 -235.19286 -235.19286 0.0229792 0.022528179 0.023590328 0.022819094 -235.19286 0 1593500 -235.19286 -235.19286 -2.2193815e-05 0.0002831785 -3.5614537e-05 -0.00031414541 -235.19286 0 1593580 -235.19286 -235.19286 -3.2354459e-06 2.7605343e-07 -8.6511139e-06 -1.3312771e-06 -235.19286 0 Loop time of 0.553596 on 1 procs for 920 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191540013 -235.192861972 -235.192861972 Force two-norm initial, final = 0.788495 1.89663e-08 Force max component initial, final = 0.602092 1.85897e-08 Final line search alpha, max atom move = 1 1.85897e-08 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27995 | 0.27995 | 0.27995 | 0.0 | 50.57 Neigh | 0.18365 | 0.18365 | 0.18365 | 0.0 | 33.17 Comm | 0.031762 | 0.031762 | 0.031762 | 0.0 | 5.74 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.17 Other | | 0.05715 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 764 Dangerous builds = 736 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593580 -235.1937 -235.1937 -268.40895 -212.38017 -186.959 -405.88767 -235.1937 0 1593600 -235.19502 -235.19502 47.767015 60.024832 58.486973 24.78924 -235.19502 0 1593700 -235.19691 -235.19691 -32.013887 -29.018379 -29.481138 -37.542144 -235.19691 0 1593800 -235.19753 -235.19753 -7.7899298 -19.236246 -17.181143 13.0476 -235.19753 0 1593900 -235.19778 -235.19778 10.536917 14.525396 13.852427 3.2329281 -235.19778 0 1594000 -235.19825 -235.19825 -5.4100511 -7.1473749 -6.8548802 -2.227898 -235.19825 0 1594100 -235.19833 -235.19833 -6.2064098 -3.2239004 -3.5528015 -11.842527 -235.19833 0 1594200 -235.19838 -235.19838 -0.655871 -1.2302012 -0.85150712 0.11409537 -235.19838 0 1594300 -235.19839 -235.19839 0.18574867 0.24476006 0.2186423 0.093843648 -235.19839 0 1594400 -235.19839 -235.19839 0.067866934 0.12542927 0.053672606 0.024498928 -235.19839 0 1594465 -235.19839 -235.19839 -0.0045344088 -0.019057267 0.0072624811 -0.0018084403 -235.19839 0 Loop time of 0.726305 on 1 procs for 885 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193696704 -235.198386496 -235.198386496 Force two-norm initial, final = 1.07011 5.62045e-05 Force max component initial, final = 0.872146 4.09373e-05 Final line search alpha, max atom move = 1 4.09373e-05 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3637 | 0.3637 | 0.3637 | 0.0 | 50.08 Neigh | 0.22977 | 0.22977 | 0.22977 | 0.0 | 31.64 Comm | 0.046071 | 0.046071 | 0.046071 | 0.0 | 6.34 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.15 Other | | 0.08548 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 896 Dangerous builds = 779 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594465 -235.21505 -235.21505 -273.49893 -191.03399 -186.57446 -442.88833 -235.21505 0 1594500 -235.21709 -235.21709 50.566177 26.193575 29.873953 95.631003 -235.21709 0 1594600 -235.21918 -235.21918 -33.165695 -41.781724 -40.450118 -17.265243 -235.21918 0 1594700 -235.21981 -235.21981 -8.3761155 0.85656855 -0.50628199 -25.478633 -235.21981 0 1594800 -235.22006 -235.22006 11.00183 5.3421726 6.1760231 21.487294 -235.22006 0 1594900 -235.22037 -235.22037 5.703861 7.4876591 7.2473287 2.3765952 -235.22037 0 1595000 -235.22041 -235.22041 -5.0339901 -4.2625908 -4.3651445 -6.474235 -235.22041 0 1595100 -235.22051 -235.22051 -3.3006063 -4.3137948 -4.1821168 -1.4059074 -235.22051 0 1595200 -235.22064 -235.22064 -0.80124549 -0.26985458 -0.52632664 -1.6075552 -235.22064 0 1595300 -235.22069 -235.22069 1.6824696 6.2738019 -1.1870836 -0.039309504 -235.22069 0 1595400 -235.22069 -235.22069 0.51341884 0.43237124 1.0597021 0.048183161 -235.22069 0 1595500 -235.22069 -235.22069 0.098670657 0.20999196 -0.06593431 0.15195432 -235.22069 0 1595600 -235.22069 -235.22069 0.00012181574 -0.0048411431 -0.0023711471 0.0075777373 -235.22069 0 1595645 -235.22069 -235.22069 -2.7791902e-05 -0.0001518267 -5.8332073e-05 0.00012678307 -235.22069 0 Loop time of 1.03967 on 1 procs for 1180 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.215049896 -235.220693142 -235.220693142 Force two-norm initial, final = 1.11974 5.77516e-07 Force max component initial, final = 0.951228 3.25942e-07 Final line search alpha, max atom move = 1 3.25942e-07 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48821 | 0.48821 | 0.48821 | 0.0 | 46.96 Neigh | 0.44498 | 0.44498 | 0.44498 | 0.0 | 42.80 Comm | 0.042255 | 0.042255 | 0.042255 | 0.0 | 4.06 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.10 Other | | 0.06302 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1235 Dangerous builds = 1089 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595645 -235.24815 -235.24815 -217.18493 -125.04468 -162.31918 -364.19091 -235.24815 0 1595700 -235.24987 -235.24987 -16.694879 -0.12904639 -0.67264631 -49.282943 -235.24987 0 1595800 -235.25065 -235.25065 16.322557 9.6314568 9.7401291 29.596084 -235.25065 0 1595900 -235.25089 -235.25089 -13.010175 -16.57799 -16.525274 -5.9272624 -235.25089 0 1596000 -235.25108 -235.25108 -72.270832 -96.191305 -95.859219 -24.761972 -235.25108 0 1596100 -235.25131 -235.25131 -1.4233819 -1.5318623 -4.5675153 1.8292321 -235.25131 0 1596200 -235.25134 -235.25134 0.99654861 0.19463153 2.6264233 0.16859097 -235.25134 0 1596300 -235.25135 -235.25135 -0.16629449 -0.11943527 -0.2138689 -0.16557931 -235.25135 0 1596400 -235.25135 -235.25135 0.0081537262 -0.0052433754 0.025453718 0.004250836 -235.25135 0 1596500 -235.25135 -235.25135 0.00045741646 -0.0056475233 0.0021682561 0.0048515166 -235.25135 0 1596600 -235.25135 -235.25135 0.004471223 0.0040694382 0.0051123614 0.0042318695 -235.25135 0 1596700 -235.25135 -235.25135 -0.00011161966 0.0043975413 -0.0025955608 -0.0021368396 -235.25135 0 1596800 -235.25135 -235.25135 -2.8289106e-05 -1.484728e-05 -1.3104394e-05 -5.6915644e-05 -235.25135 0 1596900 -235.25135 -235.25135 -8.0165154e-07 -3.8693266e-06 -3.4015245e-06 4.8658964e-06 -235.25135 0 1597000 -235.25135 -235.25135 3.4336552e-08 4.810885e-08 4.9836138e-08 5.0646695e-09 -235.25135 0 1597023 -235.25135 -235.25135 1.0339964e-08 7.2892708e-09 7.5449863e-09 1.6185635e-08 -235.25135 0 Loop time of 0.746251 on 1 procs for 1378 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.248146771 -235.251352321 -235.251352321 Force two-norm initial, final = 0.904066 4.35115e-11 Force max component initial, final = 0.781841 3.47529e-11 Final line search alpha, max atom move = 1 3.47529e-11 Iterations, force evaluations = 1378 2755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43415 | 0.43415 | 0.43415 | 0.0 | 58.18 Neigh | 0.18019 | 0.18019 | 0.18019 | 0.0 | 24.15 Comm | 0.035568 | 0.035568 | 0.035568 | 0.0 | 4.77 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.16 Other | | 0.09489 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 859 Dangerous builds = 792 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597023 -235.27781 -235.27781 -187.84808 -105.54874 -152.84465 -305.15086 -235.27781 0 1597100 -235.27902 -235.27902 21.457361 13.557409 12.584618 38.230055 -235.27902 0 1597200 -235.27941 -235.27941 -14.778988 -18.685569 -19.29153 -6.3598662 -235.27941 0 1597300 -235.27955 -235.27955 -4.303282 -0.10306638 0.49528566 -13.302065 -235.27955 0 1597400 -235.27976 -235.27976 -2.3007361 -1.0850233 -0.90630441 -4.9108807 -235.27976 0 1597500 -235.27984 -235.27984 0.51350538 1.0079127 -0.30503141 0.83763484 -235.27984 0 1597600 -235.27986 -235.27986 -0.044912354 -0.13628466 -0.020086649 0.02163425 -235.27986 0 1597700 -235.27986 -235.27986 0.0047360653 0.014886307 -0.0019413371 0.0012632256 -235.27986 0 1597800 -235.27986 -235.27986 0.0015744128 0.0012900371 0.0018775876 0.0015556137 -235.27986 0 1597900 -235.27986 -235.27986 0.00013587537 0.00027385253 0.00026966535 -0.00013589178 -235.27986 0 1597970 -235.27986 -235.27986 5.8114918e-05 3.1441562e-05 3.2314084e-05 0.00011058911 -235.27986 0 Loop time of 0.849644 on 1 procs for 947 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.277805531 -235.279857506 -235.279857506 Force two-norm initial, final = 0.771558 2.60023e-07 Force max component initial, final = 0.654866 2.37356e-07 Final line search alpha, max atom move = 1 2.37356e-07 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38858 | 0.38858 | 0.38858 | 0.0 | 45.73 Neigh | 0.36161 | 0.36161 | 0.36161 | 0.0 | 42.56 Comm | 0.041758 | 0.041758 | 0.041758 | 0.0 | 4.91 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.05667 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 743 Dangerous builds = 690 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597970 -235.29964 -235.29964 -166.53945 -92.74323 -141.17843 -265.6967 -235.29964 0 1598000 -235.3002 -235.3002 -29.036269 -26.498477 -26.102787 -34.507544 -235.3002 0 1598100 -235.30075 -235.30075 -5.972268 -12.829059 -14.926657 9.8389123 -235.30075 0 1598200 -235.30093 -235.30093 9.4246696 13.036422 14.232901 1.0046856 -235.30093 0 1598300 -235.30101 -235.30101 -6.8439975 -6.3623753 -6.267471 -7.9021461 -235.30101 0 1598400 -235.30122 -235.30122 0.42346102 0.049898271 0.60052132 0.61996347 -235.30122 0 1598500 -235.30125 -235.30125 -1.5361054 -3.5875227 -0.9218934 -0.098900001 -235.30125 0 1598600 -235.30125 -235.30125 -0.0069413051 0.0061358056 -0.0064701373 -0.020489584 -235.30125 0 1598700 -235.30125 -235.30125 0.013338559 0.017144888 0.010005212 0.012865576 -235.30125 0 1598709 -235.30125 -235.30125 0.0063490748 0.006564424 0.0068896254 0.0055931752 -235.30125 0 Loop time of 0.424948 on 1 procs for 739 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.299636981 -235.301248508 -235.301248508 Force two-norm initial, final = 0.679195 2.50741e-05 Force max component initial, final = 0.570021 1.47789e-05 Final line search alpha, max atom move = 1 1.47789e-05 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20553 | 0.20553 | 0.20553 | 0.0 | 48.37 Neigh | 0.14527 | 0.14527 | 0.14527 | 0.0 | 34.18 Comm | 0.023866 | 0.023866 | 0.023866 | 0.0 | 5.62 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.14 Other | | 0.04952 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 712 Dangerous builds = 623 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598709 -235.31472 -235.31472 -173.36276 -92.37596 -144.33906 -283.37325 -235.31472 0 1598800 -235.31637 -235.31637 -10.268406 -0.38409663 4.9350351 -35.356157 -235.31637 0 1598900 -235.31702 -235.31702 13.327236 8.4890653 5.8286526 25.663989 -235.31702 0 1599000 -235.31732 -235.31732 -11.468735 -13.96316 -15.61532 -4.8277266 -235.31732 0 1599100 -235.3177 -235.3177 -8.6949382 -8.0017337 -7.6545114 -10.428569 -235.3177 0 1599200 -235.31774 -235.31774 -1.8019328 -3.2569328 -4.2042994 2.0554338 -235.31774 0 1599300 -235.31795 -235.31795 -0.67469686 -0.46374221 -0.40997079 -1.1503776 -235.31795 0 1599400 -235.31797 -235.31797 0.095876866 0.070993159 0.025071647 0.19156579 -235.31797 0 1599500 -235.31797 -235.31797 -0.010750616 -0.0047082548 -0.024391583 -0.0031520107 -235.31797 0 1599600 -235.31797 -235.31797 0.028112962 -0.0012735832 -0.0054287465 0.091041217 -235.31797 0 1599700 -235.31797 -235.31797 0.0027997501 0.0070644063 0.002159534 -0.0008246899 -235.31797 0 1599800 -235.31797 -235.31797 -0.0070018801 -0.016310678 -0.020326804 0.015631842 -235.31797 0 1599900 -235.31797 -235.31797 0.0021486145 0.0038865776 0.0053051762 -0.0027459103 -235.31797 0 1600000 -235.31797 -235.31797 -0.00038260931 -0.00063106439 -0.00079095149 0.00027418795 -235.31797 0 1600100 -235.31797 -235.31797 8.6368674e-05 0.00013102333 0.00015732122 -2.9238528e-05 -235.31797 0 1600200 -235.31797 -235.31797 -1.3027325e-05 -6.4936197e-06 -1.7612665e-05 -1.497569e-05 -235.31797 0 1600300 -235.31797 -235.31797 -9.4817436e-07 7.3116988e-06 -3.7035221e-06 -6.4526997e-06 -235.31797 0 1600400 -235.31797 -235.31797 -1.6770496e-07 4.2152221e-06 2.8259369e-06 -7.5442739e-06 -235.31797 0 1600474 -235.31797 -235.31797 1.1858795e-08 -1.3356831e-08 1.9239986e-08 2.9693231e-08 -235.31797 0 Loop time of 1.01299 on 1 procs for 1765 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.314720181 -235.317972432 -235.317972432 Force two-norm initial, final = 0.715614 4.26557e-09 Force max component initial, final = 0.607766 8.37252e-10 Final line search alpha, max atom move = 0.5 4.18626e-10 Iterations, force evaluations = 1765 3528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62143 | 0.62143 | 0.62143 | 0.0 | 61.35 Neigh | 0.24743 | 0.24743 | 0.24743 | 0.0 | 24.43 Comm | 0.046626 | 0.046626 | 0.046626 | 0.0 | 4.60 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.03 Modify | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 0.16 Other | | 0.0956 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 972 Dangerous builds = 856 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600474 -235.33479 -235.33479 -195.00314 -90.859661 -149.80153 -344.34823 -235.33479 0 1600500 -235.34215 -235.34215 3.6399455 7.3791739 -7.9335276 11.47419 -235.34215 0 1600600 -235.34252 -235.34252 10.41985 8.0358973 5.5541492 17.669504 -235.34252 0 1600700 -235.34259 -235.34259 -6.294457 -6.8643843 -7.6770468 -4.3419398 -235.34259 0 1600800 -235.34264 -235.34264 -1.5298544 0.21079835 2.1875447 -6.9879061 -235.34264 0 1600900 -235.34311 -235.34311 -3.4301758 -4.3068292 -5.3683506 -0.61534777 -235.34311 0 1601000 -235.34318 -235.34318 0.78947873 0.82368147 -0.018752149 1.5635069 -235.34318 0 1601100 -235.34318 -235.34318 -0.10091263 -0.090612886 -0.0081831245 -0.20394187 -235.34318 0 1601200 -235.34318 -235.34318 -0.043117502 -0.016901443 -0.15757173 0.045120667 -235.34318 0 1601300 -235.34318 -235.34318 -0.0018023534 -0.00496974 0.003493489 -0.0039308092 -235.34318 0 1601400 -235.34318 -235.34318 -0.0077007063 -0.020996528 0.0092518093 -0.0113574 -235.34318 0 1601500 -235.34318 -235.34318 -0.011082196 -0.0067651926 -0.019506128 -0.0069752684 -235.34318 0 1601600 -235.34318 -235.34318 -9.6529813e-06 -9.811295e-05 7.164918e-05 -2.4951731e-06 -235.34318 0 1601606 -235.34318 -235.34318 -2.797105e-06 -2.9206163e-06 -3.9214777e-06 -1.5492212e-06 -235.34318 0 Loop time of 1.08754 on 1 procs for 1132 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334788097 -235.343181128 -235.343181128 Force two-norm initial, final = 0.838575 7.14969e-08 Force max component initial, final = 0.738216 1.91219e-08 Final line search alpha, max atom move = 0.5 9.56097e-09 Iterations, force evaluations = 1132 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57871 | 0.57871 | 0.57871 | 0.0 | 53.21 Neigh | 0.33133 | 0.33133 | 0.33133 | 0.0 | 30.47 Comm | 0.049643 | 0.049643 | 0.049643 | 0.0 | 4.56 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.10 Other | | 0.1266 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 710 Dangerous builds = 608 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601606 -235.37271 -235.37271 -139.89784 -77.751491 -56.125791 -285.81625 -235.37271 0 1601700 -235.37766 -235.37766 -0.89512282 0.50750921 2.4632564 -5.6561341 -235.37766 0 1601800 -235.37786 -235.37786 0.37977126 0.64504289 0.19209523 0.30217566 -235.37786 0 1601900 -235.37786 -235.37786 0.042260859 -0.12042802 0.25732097 -0.010110381 -235.37786 0 1602000 -235.37786 -235.37786 0.027512875 -0.046898767 0.051759274 0.077678119 -235.37786 0 1602093 -235.37786 -235.37786 -0.004317595 -0.0045736167 -0.0028925416 -0.0054866267 -235.37786 0 Loop time of 0.221138 on 1 procs for 487 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 = -235.372713162 -235.37786281 -235.37786281 Force two-norm initial, final = 0.660008 2.45247e-05 Force max component initial, final = 0.612315 1.17586e-05 Final line search alpha, max atom move = 1 1.17586e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13325 | 0.13325 | 0.13325 | 0.0 | 60.26 Neigh | 0.049116 | 0.049116 | 0.049116 | 0.0 | 22.21 Comm | 0.011874 | 0.011874 | 0.011874 | 0.0 | 5.37 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.19 Other | | 0.02641 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 228 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602093 -235.40251 -235.40251 -17.177771 -11.391308 40.953245 -81.095249 -235.40251 0 1602100 -235.40263 -235.40263 52.747369 59.129665 72.707853 26.404589 -235.40263 0 1602200 -235.40301 -235.40301 -5.4905221 -4.8191245 -4.2641421 -7.3882997 -235.40301 0 1602300 -235.40305 -235.40305 -0.28127281 -0.72845052 -0.74276175 0.62739384 -235.40305 0 1602400 -235.40306 -235.40306 -0.018675716 0.12561302 -0.19279064 0.011150472 -235.40306 0 1602500 -235.40306 -235.40306 0.0089017709 0.00775445 0.0062849666 0.012665896 -235.40306 0 1602576 -235.40306 -235.40306 -5.9162095e-05 -0.00016929489 -0.00036760364 0.00035941224 -235.40306 0 Loop time of 0.248929 on 1 procs for 483 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.402510089 -235.40305642 -235.40305642 Force two-norm initial, final = 0.203333 1.79078e-06 Force max component initial, final = 0.173673 7.87026e-07 Final line search alpha, max atom move = 0.5 3.93513e-07 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14029 | 0.14029 | 0.14029 | 0.0 | 56.36 Neigh | 0.067814 | 0.067814 | 0.067814 | 0.0 | 27.24 Comm | 0.013604 | 0.013604 | 0.013604 | 0.0 | 5.46 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.19 Other | | 0.02666 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 307 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602576 -235.41129 -235.41129 76.644676 36.133768 96.949917 96.850342 -235.41129 0 1602600 -235.41149 -235.41149 -7.4279213 -14.983085 -17.885737 10.585058 -235.41149 0 1602700 -235.41154 -235.41154 0.57829243 2.1949511 -0.042573949 -0.41749984 -235.41154 0 1602800 -235.41154 -235.41154 -0.00011065883 0.0048909593 -0.016855442 0.011632506 -235.41154 0 1602900 -235.41154 -235.41154 0.004357157 0.0025510381 0.0027803527 0.0077400803 -235.41154 0 1602926 -235.41154 -235.41154 0.00060845232 0.0013448204 0.0016262477 -0.0011457111 -235.41154 0 Loop time of 0.251563 on 1 procs for 350 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.411292947 -235.411538917 -235.411538917 Force two-norm initial, final = 0.304828 6.07243e-06 Force max component initial, final = 0.207625 3.48224e-06 Final line search alpha, max atom move = 1 3.48224e-06 Iterations, force evaluations = 350 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16233 | 0.16233 | 0.16233 | 0.0 | 64.53 Neigh | 0.046468 | 0.046468 | 0.046468 | 0.0 | 18.47 Comm | 0.0060489 | 0.0060489 | 0.0060489 | 0.0 | 2.40 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.11 Other | | 0.03638 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 74 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 : 1602926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602926 -235.40615 -235.40615 146.67049 73.179803 122.59269 244.23897 -235.40615 0 1603000 -235.40832 -235.40832 -1.3850779 -1.9292729 -2.9166461 0.69068518 -235.40832 0 1603100 -235.40839 -235.40839 -0.045318194 -0.016902934 -0.057865176 -0.061186471 -235.40839 0 1603200 -235.40839 -235.40839 0.027044403 -0.062730045 0.091111099 0.052752154 -235.40839 0 1603300 -235.40839 -235.40839 -0.0023851116 -0.01162654 -0.0068098055 0.011281011 -235.40839 0 1603400 -235.40839 -235.40839 -0.0023985568 -0.0023204788 0.032514864 -0.037390055 -235.40839 0 1603500 -235.40839 -235.40839 -0.0039878506 -0.017809287 -0.0048655708 0.010711306 -235.40839 0 1603566 -235.40839 -235.40839 -0.0017054867 -0.0017483934 -0.0040496319 0.00068156529 -235.40839 0 Loop time of 0.272114 on 1 procs for 640 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.406152957 -235.408385433 -235.408385433 Force two-norm initial, final = 0.614044 1.09287e-05 Force max component initial, final = 0.523135 8.67522e-06 Final line search alpha, max atom move = 1 8.67522e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17148 | 0.17148 | 0.17148 | 0.0 | 63.02 Neigh | 0.046911 | 0.046911 | 0.046911 | 0.0 | 17.24 Comm | 0.010318 | 0.010318 | 0.010318 | 0.0 | 3.79 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.04 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.19 Other | | 0.0428 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 86 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 : 1603566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603566 -235.39886 -235.39886 173.81126 91.362449 129.61886 300.45246 -235.39886 0 1603600 -235.40191 -235.40191 -0.20474625 0.38992905 0.33402022 -1.338188 -235.40191 0 1603700 -235.40207 -235.40207 -2.2024906 -1.9517822 -3.4174814 -1.2382083 -235.40207 0 1603800 -235.4021 -235.4021 0.15326974 -1.2934042 3.9309875 -2.1777741 -235.4021 0 1603900 -235.4021 -235.4021 0.03581745 0.0011995792 0.044279507 0.061973262 -235.4021 0 1603922 -235.4021 -235.4021 -0.025345714 -0.016519254 -0.030716918 -0.02880097 -235.4021 0 Loop time of 0.150947 on 1 procs for 356 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 = -235.398860747 -235.402103701 -235.402103701 Force two-norm initial, final = 0.738418 0.000105714 Force max component initial, final = 0.643716 6.58282e-05 Final line search alpha, max atom move = 1 6.58282e-05 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093624 | 0.093624 | 0.093624 | 0.0 | 62.02 Neigh | 0.031189 | 0.031189 | 0.031189 | 0.0 | 20.66 Comm | 0.0078866 | 0.0078866 | 0.0078866 | 0.0 | 5.22 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.05 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.20 Other | | 0.01787 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 143 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 : 1603922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603922 -235.39019 -235.39019 142.70217 62.318588 121.07561 244.71232 -235.39019 0 1604000 -235.39176 -235.39176 -7.3502772 -6.2991338 -6.3015667 -9.4501313 -235.39176 0 1604100 -235.39181 -235.39181 -2.0296596 -5.6845784 -5.44368 5.0392796 -235.39181 0 1604200 -235.39192 -235.39192 -4.8283707 4.0847787 3.5581043 -22.127995 -235.39192 0 1604300 -235.39198 -235.39198 3.9537189 -0.78816654 7.9310756 4.7182476 -235.39198 0 1604400 -235.39199 -235.39199 -0.0573889 -0.13481615 -0.0042352011 -0.033115352 -235.39199 0 1604500 -235.39199 -235.39199 -0.10146913 -0.086430757 -0.20565251 -0.012324128 -235.39199 0 1604600 -235.39199 -235.39199 0.0039385582 -0.013048997 0.015866344 0.0089983275 -235.39199 0 1604700 -235.39199 -235.39199 0.040013406 0.047574429 0.033015637 0.039450153 -235.39199 0 1604800 -235.39199 -235.39199 0.00053486987 -0.00099501289 0.0015092965 0.001090326 -235.39199 0 1604883 -235.39199 -235.39199 -0.00023898952 0.00012935175 3.9159161e-05 -0.00088547946 -235.39199 0 Loop time of 0.82944 on 1 procs for 961 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.390192194 -235.391987895 -235.391987895 Force two-norm initial, final = 0.607633 6.13039e-06 Force max component initial, final = 0.524462 1.8976e-06 Final line search alpha, max atom move = 1 1.8976e-06 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53536 | 0.53536 | 0.53536 | 0.0 | 64.55 Neigh | 0.1705 | 0.1705 | 0.1705 | 0.0 | 20.56 Comm | 0.038329 | 0.038329 | 0.038329 | 0.0 | 4.62 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.10 Other | | 0.08425 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 584 Dangerous builds = 557 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604883 -235.37297 -235.37297 97.490584 13.887646 100.58686 177.99725 -235.37297 0 1604900 -235.37374 -235.37374 -21.652174 -11.006566 -8.0932625 -45.856694 -235.37374 0 1605000 -235.37383 -235.37383 -1.1363788 -2.2049708 -1.0417728 -0.16239263 -235.37383 0 1605100 -235.37384 -235.37384 -0.70836337 -0.62290555 -0.68821508 -0.81396947 -235.37384 0 1605200 -235.37384 -235.37384 -0.0028543443 0.00033694716 -0.0038391952 -0.0050607849 -235.37384 0 1605239 -235.37384 -235.37384 -2.7419399e-06 -0.0018654881 -0.001219736 0.0030769983 -235.37384 0 Loop time of 0.130757 on 1 procs for 356 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.372967437 -235.373842611 -235.373842611 Force two-norm initial, final = 0.444221 8.27525e-06 Force max component initial, final = 0.38158 6.59575e-06 Final line search alpha, max atom move = 1 6.59575e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087977 | 0.087977 | 0.087977 | 0.0 | 67.28 Neigh | 0.019221 | 0.019221 | 0.019221 | 0.0 | 14.70 Comm | 0.0065274 | 0.0065274 | 0.0065274 | 0.0 | 4.99 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.06 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.20 Other | | 0.01668 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 92 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 : 1605239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605239 -235.39653 -235.39653 -60.872149 -38.597989 -17.354148 -126.66431 -235.39653 0 1605300 -235.39686 -235.39686 10.461599 13.332059 12.486663 5.5660752 -235.39686 0 1605400 -235.39695 -235.39695 -5.4186777 -4.2721856 -4.5215935 -7.4622539 -235.39695 0 1605500 -235.39702 -235.39702 -0.70233375 -0.15519192 -0.91686998 -1.0349393 -235.39702 0 1605600 -235.39702 -235.39702 -0.005962352 -0.017966081 -0.017942827 0.018021852 -235.39702 0 1605700 -235.39702 -235.39702 0.0046256198 0.026590524 -0.013952706 0.0012390411 -235.39702 0 1605800 -235.39702 -235.39702 -0.0074414202 0.010175299 -0.032065565 -0.00043399487 -235.39702 0 1605900 -235.39702 -235.39702 -0.016279786 -0.041785805 -0.011161973 0.0041084187 -235.39702 0 1606000 -235.39702 -235.39702 0.00085400955 0.0025587972 -0.00057340144 0.00057663289 -235.39702 0 1606100 -235.39702 -235.39702 8.5782213e-05 0.00010366945 5.3709576e-05 9.9967611e-05 -235.39702 0 1606200 -235.39702 -235.39702 -1.559185e-07 -4.2323787e-07 -5.1103224e-08 6.5855973e-09 -235.39702 0 1606300 -235.39702 -235.39702 2.7647708e-08 3.8447444e-08 2.2961191e-08 2.1534488e-08 -235.39702 0 1606340 -235.39702 -235.39702 -4.2086559e-09 -2.2605742e-09 -6.4974125e-09 -3.8679809e-09 -235.39702 0 Loop time of 0.655649 on 1 procs for 1101 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.396528926 -235.397022823 -235.397022823 Force two-norm initial, final = 0.290496 1.75723e-11 Force max component initial, final = 0.271583 1.39275e-11 Final line search alpha, max atom move = 1 1.39275e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45415 | 0.45415 | 0.45415 | 0.0 | 69.27 Neigh | 0.087772 | 0.087772 | 0.087772 | 0.0 | 13.39 Comm | 0.03668 | 0.03668 | 0.03668 | 0.0 | 5.59 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.15 Other | | 0.07582 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 384 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606340 -235.37085 -235.37085 44.727387 -41.699489 64.130878 111.75077 -235.37085 0 1606400 -235.3713 -235.3713 -9.5357882 -12.387198 -10.516737 -5.7034295 -235.3713 0 1606500 -235.37131 -235.37131 -0.14303198 -0.51857986 0.059418153 0.030065774 -235.37131 0 1606600 -235.37131 -235.37131 -0.033215872 0.064025154 0.10271447 -0.26638724 -235.37131 0 1606700 -235.37131 -235.37131 0.041102246 0.040470837 0.037320928 0.045514974 -235.37131 0 1606800 -235.37131 -235.37131 2.9879426e-06 -4.4813362e-05 0.00025517186 -0.00020139467 -235.37131 0 Loop time of 0.163006 on 1 procs for 460 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.370847142 -235.371311531 -235.371311531 Force two-norm initial, final = 0.294251 7.16288e-07 Force max component initial, final = 0.239582 5.4693e-07 Final line search alpha, max atom move = 1 5.4693e-07 Iterations, force evaluations = 460 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11479 | 0.11479 | 0.11479 | 0.0 | 70.42 Neigh | 0.018108 | 0.018108 | 0.018108 | 0.0 | 11.11 Comm | 0.0078382 | 0.0078382 | 0.0078382 | 0.0 | 4.81 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.24 Other | | 0.02182 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606800 -235.33864 -235.33864 28.076171 -51.629989 27.078312 108.78019 -235.33864 0 1606900 -235.33918 -235.33918 -1.8541086 -1.771315 -2.1002087 -1.6908021 -235.33918 0 1607000 -235.33919 -235.33919 -0.12870668 -0.13725414 -0.30619727 0.057331374 -235.33919 0 1607100 -235.33919 -235.33919 0.0010432496 0.019650499 0.0028942756 -0.019415026 -235.33919 0 1607167 -235.33919 -235.33919 -0.0014097437 0.0033685878 -0.0054237582 -0.0021740606 -235.33919 0 Loop time of 0.280294 on 1 procs for 367 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.338635609 -235.339187446 -235.339187446 Force two-norm initial, final = 0.270151 1.48217e-05 Force max component initial, final = 0.233231 1.1628e-05 Final line search alpha, max atom move = 1 1.1628e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23606 | 0.23606 | 0.23606 | 0.0 | 84.22 Neigh | 0.017883 | 0.017883 | 0.017883 | 0.0 | 6.38 Comm | 0.0068853 | 0.0068853 | 0.0068853 | 0.0 | 2.46 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.12 Other | | 0.01908 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 85 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 : 1607167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607167 -235.30755 -235.30755 65.214267 9.1811481 18.824882 167.63677 -235.30755 0 1607200 -235.30882 -235.30882 23.264254 -0.41102889 12.819339 57.384453 -235.30882 0 1607300 -235.30892 -235.30892 5.3006102 12.018261 8.5530516 -4.6694821 -235.30892 0 1607400 -235.30897 -235.30897 -0.2258156 -0.10464461 -0.10474854 -0.46805366 -235.30897 0 1607500 -235.30897 -235.30897 -0.18313013 -0.13708298 -0.1975689 -0.21473851 -235.30897 0 1607600 -235.30897 -235.30897 -0.011614361 -0.04316522 -0.014060556 0.022382692 -235.30897 0 1607700 -235.30897 -235.30897 -0.00013376458 -0.00017374389 -0.00014327685 -8.427298e-05 -235.30897 0 1607759 -235.30897 -235.30897 3.4986181e-07 -3.3176246e-06 2.7313445e-06 1.6358655e-06 -235.30897 0 Loop time of 0.250556 on 1 procs for 592 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.3075516 -235.308972518 -235.308972518 Force two-norm initial, final = 0.372108 1.01425e-08 Force max component initial, final = 0.359438 7.11406e-09 Final line search alpha, max atom move = 1 7.11406e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15063 | 0.15063 | 0.15063 | 0.0 | 60.12 Neigh | 0.05709 | 0.05709 | 0.05709 | 0.0 | 22.79 Comm | 0.013469 | 0.013469 | 0.013469 | 0.0 | 5.38 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.04 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.19 Other | | 0.0288 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 290 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607759 -235.28924 -235.28924 109.50898 94.804725 13.656082 220.06614 -235.28924 0 1607800 -235.2916 -235.2916 10.108382 15.349117 13.20053 1.7754992 -235.2916 0 1607900 -235.29172 -235.29172 -7.0555462 -6.7337665 -6.8942619 -7.5386101 -235.29172 0 1608000 -235.29178 -235.29178 -1.1678795 -4.9732008 -3.4551474 4.9247098 -235.29178 0 1608100 -235.29192 -235.29192 -3.0599012 -6.6154288 -0.76925194 -1.7950228 -235.29192 0 1608200 -235.29193 -235.29193 -0.075230989 -0.074195672 -0.15931596 0.0078186675 -235.29193 0 1608300 -235.29193 -235.29193 -0.063788707 -0.011586938 -0.030629769 -0.14914941 -235.29193 0 1608400 -235.29193 -235.29193 -0.086616344 -0.059782786 -0.26571234 0.065646091 -235.29193 0 1608500 -235.29193 -235.29193 -0.010247365 -0.031628302 -0.013281144 0.014167351 -235.29193 0 1608600 -235.29193 -235.29193 -0.0072029725 0.031398878 -0.06942139 0.016413594 -235.29193 0 1608700 -235.29193 -235.29193 2.8485801e-06 -0.0015407547 0.0010534104 0.00049589012 -235.29193 0 1608800 -235.29193 -235.29193 4.6776027e-05 8.6146556e-05 -0.00011080607 0.00016498759 -235.29193 0 1608818 -235.29193 -235.29193 2.1872857e-07 -1.578077e-07 5.6455663e-07 2.4943677e-07 -235.29193 0 Loop time of 0.46556 on 1 procs for 1059 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 = -235.289238619 -235.291930374 -235.291930374 Force two-norm initial, final = 0.526512 9.31384e-08 Force max component initial, final = 0.471915 2.55133e-08 Final line search alpha, max atom move = 0.5 1.27567e-08 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28244 | 0.28244 | 0.28244 | 0.0 | 60.67 Neigh | 0.10277 | 0.10277 | 0.10277 | 0.0 | 22.08 Comm | 0.024716 | 0.024716 | 0.024716 | 0.0 | 5.31 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.04 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.20 Other | | 0.05453 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 489 Dangerous builds = 431 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608818 -235.28832 -235.28832 56.345848 54.341814 4.1949184 110.50081 -235.28832 0 1608900 -235.28889 -235.28889 -1.7163321 -0.87525332 -2.0208348 -2.2529082 -235.28889 0 1609000 -235.2889 -235.2889 0.23031833 0.46832972 0.23483755 -0.012212271 -235.2889 0 1609100 -235.2889 -235.2889 0.23782948 0.34762056 0.21007132 0.15579657 -235.2889 0 1609200 -235.2889 -235.2889 -0.011039428 -0.0023457818 -0.04970405 0.018931547 -235.2889 0 1609300 -235.2889 -235.2889 -0.00056977846 0.00068251614 -0.003073435 0.0006815835 -235.2889 0 1609380 -235.2889 -235.2889 -0.00055033769 3.6790015e-05 -0.00067054654 -0.0010172565 -235.2889 0 Loop time of 0.197173 on 1 procs for 562 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 = -235.288321185 -235.288903708 -235.288903708 Force two-norm initial, final = 0.270107 2.64206e-06 Force max component initial, final = 0.237017 2.18177e-06 Final line search alpha, max atom move = 1 2.18177e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14023 | 0.14023 | 0.14023 | 0.0 | 71.12 Neigh | 0.020692 | 0.020692 | 0.020692 | 0.0 | 10.49 Comm | 0.0093851 | 0.0093851 | 0.0093851 | 0.0 | 4.76 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.04 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.22 Other | | 0.02636 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 96 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 : 1609380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609380 -235.28856 -235.28856 1.9628053 -2.1003942 0.23817948 7.7506306 -235.28856 0 1609400 -235.28857 -235.28857 -0.17121765 0.043697152 -0.18764657 -0.36970352 -235.28857 0 1609500 -235.28857 -235.28857 0.22732039 0.1880069 0.26604264 0.22791164 -235.28857 0 1609600 -235.28857 -235.28857 0.066136023 0.058739766 0.11090543 0.028762873 -235.28857 0 1609700 -235.28857 -235.28857 0.037140721 0.014629291 0.1065377 -0.0097448328 -235.28857 0 1609800 -235.28857 -235.28857 0.0003065903 0.00012943541 0.00062547262 0.00016486288 -235.28857 0 1609845 -235.28857 -235.28857 -5.6410409e-05 -0.00013022142 -6.6277605e-05 2.7267802e-05 -235.28857 0 Loop time of 0.148279 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 = -235.288563534 -235.288566689 -235.288566689 Force two-norm initial, final = 0.0177175 8.7192e-07 Force max component initial, final = 0.0166262 2.79349e-07 Final line search alpha, max atom move = 0.5 1.39674e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11801 | 0.11801 | 0.11801 | 0.0 | 79.59 Neigh | 0.0014844 | 0.0014844 | 0.0014844 | 0.0 | 1.00 Comm | 0.0064127 | 0.0064127 | 0.0064127 | 0.0 | 4.32 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.06 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.26 Other | | 0.02189 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 1609845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609845 -235.28931 -235.28931 -5.5128069 2.9523465 -0.45024328 -19.040524 -235.28931 0 1609900 -235.28933 -235.28933 0.030957926 0.066539103 0.14863341 -0.12229873 -235.28933 0 1610000 -235.28933 -235.28933 -0.029047356 -0.016855352 -0.053573587 -0.016713128 -235.28933 0 1610073 -235.28933 -235.28933 0.01914579 0.0079358392 0.022964263 0.026537269 -235.28933 0 Loop time of 0.077368 on 1 procs for 228 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 = -235.289307156 -235.289326916 -235.289326916 Force two-norm initial, final = 0.0425538 7.91093e-05 Force max component initial, final = 0.0408448 5.69291e-05 Final line search alpha, max atom move = 1 5.69291e-05 Iterations, force evaluations = 228 455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058508 | 0.058508 | 0.058508 | 0.0 | 75.62 Neigh | 0.0041707 | 0.0041707 | 0.0041707 | 0.0 | 5.39 Comm | 0.0035143 | 0.0035143 | 0.0035143 | 0.0 | 4.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Modify | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.24 Other | | 0.01096 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 22 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 : 1610073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610073 -235.29483 -235.29483 -77.448001 -76.913813 -3.203527 -152.22666 -235.29483 0 1610100 -235.29535 -235.29535 -11.272025 -34.657531 -25.408148 26.249605 -235.29535 0 1610200 -235.29604 -235.29604 11.488077 17.369163 14.876958 2.2181092 -235.29604 0 1610300 -235.29616 -235.29616 -5.261264 -4.0798691 -4.590256 -7.1136668 -235.29616 0 1610400 -235.29628 -235.29628 -2.5282101 -1.1598639 -7.1191405 0.69437403 -235.29628 0 1610500 -235.29629 -235.29629 -0.075204354 -0.15238105 -0.087046098 0.013814086 -235.29629 0 1610600 -235.29629 -235.29629 0.060698868 0.096029705 0.18334614 -0.097279241 -235.29629 0 1610700 -235.29629 -235.29629 0.024736996 0.037701086 0.12389636 -0.087386461 -235.29629 0 1610800 -235.29629 -235.29629 0.0011503403 -0.037815759 0.0043378651 0.036928915 -235.29629 0 1610890 -235.29629 -235.29629 -0.0011842428 -0.00063792575 -0.0013107302 -0.0016040724 -235.29629 0 Loop time of 0.77039 on 1 procs for 817 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.294830948 -235.296286811 -235.296286811 Force two-norm initial, final = 0.373984 8.79375e-06 Force max component initial, final = 0.326546 3.44131e-06 Final line search alpha, max atom move = 1 3.44131e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43999 | 0.43999 | 0.43999 | 0.0 | 57.11 Neigh | 0.1999 | 0.1999 | 0.1999 | 0.0 | 25.95 Comm | 0.048937 | 0.048937 | 0.048937 | 0.0 | 6.35 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.10 Other | | 0.08064 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 526 Dangerous builds = 464 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610890 -235.31697 -235.31697 -99.426526 -77.272255 -8.8622871 -212.14504 -235.31697 0 1610900 -235.31746 -235.31746 39.308092 15.419295 22.677387 79.827592 -235.31746 0 1611000 -235.31911 -235.31911 -15.747811 -23.748674 -19.512629 -3.9821297 -235.31911 0 1611100 -235.31931 -235.31931 -3.9960966 2.0375383 -1.0265409 -12.999287 -235.31931 0 1611200 -235.31943 -235.31943 1.18337 2.818487 1.9731439 -1.2415209 -235.31943 0 1611300 -235.31948 -235.31948 -0.18563458 0.42723493 -0.11713008 -0.86700859 -235.31948 0 1611400 -235.31948 -235.31948 -0.00016808839 -0.049127332 0.0078821796 0.040740887 -235.31948 0 1611500 -235.31948 -235.31948 0.012536933 0.0035743478 0.021612463 0.012423989 -235.31948 0 1611600 -235.31948 -235.31948 -0.0014198989 -0.0013269065 -0.0012982224 -0.0016345678 -235.31948 0 1611633 -235.31948 -235.31948 7.3540634e-05 0.00036305667 0.00013901397 -0.00028144874 -235.31948 0 Loop time of 0.804143 on 1 procs for 743 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.316965407 -235.319481206 -235.319481206 Force two-norm initial, final = 0.496498 1.82141e-06 Force max component initial, final = 0.454995 7.78819e-07 Final line search alpha, max atom move = 0.5 3.89409e-07 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38795 | 0.38795 | 0.38795 | 0.0 | 48.24 Neigh | 0.2319 | 0.2319 | 0.2319 | 0.0 | 28.84 Comm | 0.03869 | 0.03869 | 0.03869 | 0.0 | 4.81 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.09 Other | | 0.1448 | | | 18.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 584 Dangerous builds = 507 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611633 -235.3507 -235.3507 -48.963265 12.83879 -14.770644 -144.95794 -235.3507 0 1611700 -235.3517 -235.3517 -0.16181786 -1.9507865 -1.5472828 3.0126157 -235.3517 0 1611800 -235.35172 -235.35172 0.019844866 0.039847843 0.040221314 -0.020534557 -235.35172 0 1611900 -235.35172 -235.35172 0.15583254 -0.042743391 0.22912215 0.28111885 -235.35172 0 1612000 -235.35172 -235.35172 0.48692845 0.8632828 0.58461933 0.012883214 -235.35172 0 1612100 -235.35172 -235.35172 0.0017484731 0.0077910455 -0.0018499745 -0.00069565164 -235.35172 0 1612200 -235.35172 -235.35172 0.0071440855 0.0021191671 0.019161492 0.00015159722 -235.35172 0 1612296 -235.35172 -235.35172 0.00091442509 0.0010571921 0.00091983298 0.00076625017 -235.35172 0 Loop time of 0.542648 on 1 procs for 663 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.350702362 -235.351723576 -235.351723576 Force two-norm initial, final = 0.322485 3.53196e-06 Force max component initial, final = 0.310831 2.26638e-06 Final line search alpha, max atom move = 1 2.26638e-06 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40323 | 0.40323 | 0.40323 | 0.0 | 74.31 Neigh | 0.026125 | 0.026125 | 0.026125 | 0.0 | 4.81 Comm | 0.025317 | 0.025317 | 0.025317 | 0.0 | 4.67 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.12 Other | | 0.08724 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 120 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 : 1612296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612296 -235.3816 -235.3816 -31.987717 46.995393 -38.742047 -104.2165 -235.3816 0 1612300 -235.3817 -235.3817 1.4399093 -5.8155011 -3.588601 13.72383 -235.3817 0 1612400 -235.38206 -235.38206 -0.55042064 -0.53579996 -0.53192749 -0.58353446 -235.38206 0 1612500 -235.38207 -235.38207 0.0067587153 0.073642184 -0.095869329 0.042503291 -235.38207 0 1612600 -235.38207 -235.38207 0.012298154 0.010947936 0.01281832 0.013128207 -235.38207 0 1612700 -235.38207 -235.38207 5.4771882e-05 -0.0035422688 0.0014933224 0.0022132621 -235.38207 0 1612702 -235.38207 -235.38207 -0.00028091118 0.00092121631 -0.00062855505 -0.0011353948 -235.38207 0 Loop time of 0.335291 on 1 procs for 406 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.381599852 -235.382068567 -235.382068567 Force two-norm initial, final = 0.263437 4.63001e-06 Force max component initial, final = 0.223452 2.43496e-06 Final line search alpha, max atom move = 1 2.43496e-06 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23619 | 0.23619 | 0.23619 | 0.0 | 70.44 Neigh | 0.047891 | 0.047891 | 0.047891 | 0.0 | 14.28 Comm | 0.028389 | 0.028389 | 0.028389 | 0.0 | 8.47 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.11 Other | | 0.02237 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 96 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 : 1612702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612702 -235.40395 -235.40395 -54.429362 27.330472 -74.016655 -116.6019 -235.40395 0 1612800 -235.40444 -235.40444 0.21621203 0.2228205 0.25679725 0.16901833 -235.40444 0 1612900 -235.40444 -235.40444 -0.46306134 -0.17117996 -0.61223362 -0.60577045 -235.40444 0 1613000 -235.40444 -235.40444 -0.010101634 -0.056810367 0.014974893 0.011530573 -235.40444 0 1613100 -235.40444 -235.40444 0.0015046559 0.0020966872 0.0015858808 0.00083139969 -235.40444 0 1613200 -235.40444 -235.40444 5.0432522e-06 -1.2509548e-05 1.930034e-05 8.338965e-06 -235.40444 0 1613300 -235.40444 -235.40444 8.4308267e-09 -5.1194181e-09 1.2087747e-08 1.8324151e-08 -235.40444 0 1613400 -235.40444 -235.40444 1.6556713e-08 1.159067e-08 1.1955466e-08 2.6124004e-08 -235.40444 0 1613404 -235.40444 -235.40444 3.4472425e-09 4.8604104e-09 3.2838764e-09 2.1974405e-09 -235.40444 0 Loop time of 0.227771 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.40394839 -235.404439423 -235.404439423 Force two-norm initial, final = 0.30548 1.38886e-11 Force max component initial, final = 0.249996 1.04149e-11 Final line search alpha, max atom move = 1 1.04149e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17378 | 0.17378 | 0.17378 | 0.0 | 76.30 Neigh | 0.010887 | 0.010887 | 0.010887 | 0.0 | 4.78 Comm | 0.010146 | 0.010146 | 0.010146 | 0.0 | 4.45 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.04 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.23 Other | | 0.03233 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 49 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 : 1613404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613404 -235.41701 -235.41701 -91.140471 -17.799752 -94.491327 -161.13033 -235.41701 0 1613500 -235.41782 -235.41782 -4.5542909 -3.6252389 -3.68094 -6.3566939 -235.41782 0 1613600 -235.41791 -235.41791 -2.7707123 -6.8427932 -4.0563505 2.5870068 -235.41791 0 1613700 -235.41792 -235.41792 -0.052404573 -0.10830097 -0.036030421 -0.012882334 -235.41792 0 1613800 -235.41792 -235.41792 0.0080775523 -0.0097116788 -0.02445821 0.058402546 -235.41792 0 1613900 -235.41792 -235.41792 0.061158425 0.044637881 0.074272921 0.064564474 -235.41792 0 1613983 -235.41792 -235.41792 -0.0033551506 -0.01032284 -0.0034803969 0.0037377855 -235.41792 0 Loop time of 0.276102 on 1 procs for 579 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 = -235.417007419 -235.417923332 -235.417923332 Force two-norm initial, final = 0.407095 2.50526e-05 Force max component initial, final = 0.345432 2.21186e-05 Final line search alpha, max atom move = 1 2.21186e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16061 | 0.16061 | 0.16061 | 0.0 | 58.17 Neigh | 0.068818 | 0.068818 | 0.068818 | 0.0 | 24.92 Comm | 0.01458 | 0.01458 | 0.01458 | 0.0 | 5.28 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.19 Other | | 0.03147 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 289 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613983 -235.42354 -235.42354 -128.31977 -58.422511 -109.03473 -217.50208 -235.42354 0 1614000 -235.42517 -235.42517 -6.648272 -9.9501108 -9.1572228 -0.83748244 -235.42517 0 1614100 -235.42548 -235.42548 7.2658368 7.5699616 8.3688478 5.8587008 -235.42548 0 1614200 -235.4255 -235.4255 -0.076131914 0.62462935 -0.18856597 -0.66445912 -235.4255 0 1614300 -235.4255 -235.4255 0.0011782864 0.0078246131 -0.0085344851 0.0042447312 -235.4255 0 1614400 -235.4255 -235.4255 -0.001360107 -0.0019219281 -0.00026754897 -0.0018908438 -235.4255 0 1614436 -235.4255 -235.4255 6.7976773e-05 4.7458684e-05 -0.00031500753 0.00047147917 -235.4255 0 Loop time of 0.220116 on 1 procs for 453 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.423535513 -235.425503203 -235.425503203 Force two-norm initial, final = 0.543393 1.31157e-06 Force max component initial, final = 0.466202 1.01075e-06 Final line search alpha, max atom move = 1 1.01075e-06 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12907 | 0.12907 | 0.12907 | 0.0 | 58.64 Neigh | 0.030332 | 0.030332 | 0.030332 | 0.0 | 13.78 Comm | 0.0088131 | 0.0088131 | 0.0088131 | 0.0 | 4.00 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.04 Modify | 0.016986 | 0.016986 | 0.016986 | 0.0 | 7.72 Other | | 0.03483 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 156 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614436 -235.42795 -235.42795 -144.31054 -76.306396 -113.99989 -242.62534 -235.42795 0 1614500 -235.43049 -235.43049 -0.12513056 0.15615803 -0.35218195 -0.17936774 -235.43049 0 1614600 -235.43054 -235.43054 -0.16599715 -1.3826303 1.7622557 -0.87761686 -235.43054 0 1614700 -235.43054 -235.43054 -0.23328076 -0.15950151 -0.034598406 -0.50574236 -235.43054 0 1614800 -235.43054 -235.43054 0.031019631 0.025037002 0.027441352 0.040580538 -235.43054 0 1614900 -235.43054 -235.43054 0.001426312 0.0014245864 0.0055228912 -0.0026685416 -235.43054 0 1615000 -235.43054 -235.43054 -0.00028746947 -0.00028066993 0.00020930868 -0.00079104717 -235.43054 0 1615100 -235.43054 -235.43054 1.2757236e-05 4.5012116e-05 -0.00011858637 0.00011184597 -235.43054 0 1615116 -235.43054 -235.43054 2.1483246e-05 3.7252457e-05 2.7764444e-05 -5.671612e-07 -235.43054 0 Loop time of 0.260219 on 1 procs for 680 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427945124 -235.430540474 -235.430540474 Force two-norm initial, final = 0.605664 1.40535e-07 Force max component initial, final = 0.519922 7.97871e-08 Final line search alpha, max atom move = 1 7.97871e-08 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16905 | 0.16905 | 0.16905 | 0.0 | 64.96 Neigh | 0.042791 | 0.042791 | 0.042791 | 0.0 | 16.44 Comm | 0.012348 | 0.012348 | 0.012348 | 0.0 | 4.75 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.21 Other | | 0.03539 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 128 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615116 -235.42711 -235.42711 -100.41102 -46.044259 -107.44481 -147.74399 -235.42711 0 1615200 -235.42781 -235.42781 0.26623007 1.1813191 -1.1153341 0.73270519 -235.42781 0 1615300 -235.42783 -235.42783 -1.620421 -1.5231994 -1.6657174 -1.6723462 -235.42783 0 1615400 -235.42783 -235.42783 -0.046835788 -0.1666795 -0.055464313 0.081636447 -235.42783 0 1615500 -235.42783 -235.42783 0.072397731 0.034723775 0.083215655 0.099253765 -235.42783 0 1615600 -235.42783 -235.42783 -0.043296881 -0.037268936 -0.060520319 -0.032101388 -235.42783 0 1615700 -235.42783 -235.42783 0.019361076 0.037412927 0.014893148 0.0057771527 -235.42783 0 1615800 -235.42783 -235.42783 -0.0048734946 -0.0020841228 -0.01093561 -0.0016007514 -235.42783 0 1615861 -235.42783 -235.42783 -6.7855516e-05 -5.9336698e-05 -7.3732057e-05 -7.0497794e-05 -235.42783 0 Loop time of 0.271965 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.427109059 -235.427832401 -235.427832401 Force two-norm initial, final = 0.407257 5.4321e-07 Force max component initial, final = 0.316515 1.57972e-07 Final line search alpha, max atom move = 0.5 7.89859e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19646 | 0.19646 | 0.19646 | 0.0 | 72.24 Neigh | 0.024888 | 0.024888 | 0.024888 | 0.0 | 9.15 Comm | 0.012774 | 0.012774 | 0.012774 | 0.0 | 4.70 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.04 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.23 Other | | 0.03712 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 128 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 : 1615861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615861 -235.40906 -235.40906 -27.213152 -7.9092919 -80.175808 6.4456449 -235.40906 0 1615900 -235.40916 -235.40916 -0.027387226 -0.0004023437 -0.0072603598 -0.074498973 -235.40916 0 1616000 -235.40916 -235.40916 0.022164351 0.023510634 0.036277235 0.0067051838 -235.40916 0 1616100 -235.40916 -235.40916 0.003165186 0.0030079163 -0.0027779452 0.009265587 -235.40916 0 1616109 -235.40916 -235.40916 -0.0013600272 0.0019747111 0.0047106501 -0.010765443 -235.40916 0 Loop time of 0.175598 on 1 procs for 248 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.409064937 -235.409161805 -235.409161805 Force two-norm initial, final = 0.174329 2.75445e-05 Force max component initial, final = 0.171731 2.30536e-05 Final line search alpha, max atom move = 1 2.30536e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15499 | 0.15499 | 0.15499 | 0.0 | 88.26 Neigh | 0.0036652 | 0.0036652 | 0.0036652 | 0.0 | 2.09 Comm | 0.0039868 | 0.0039868 | 0.0039868 | 0.0 | 2.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.11 Other | | 0.01271 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1616109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616109 -235.37295 -235.37295 60.833661 31.491263 -28.351714 179.36143 -235.37295 0 1616200 -235.37478 -235.37478 -1.5128745 0.33071921 2.9335876 -7.8029305 -235.37478 0 1616300 -235.37491 -235.37491 0.74824827 -0.042297364 2.5675344 -0.28049228 -235.37491 0 1616400 -235.37493 -235.37493 -0.8797948 -0.25063737 -1.081042 -1.307705 -235.37493 0 1616500 -235.37493 -235.37493 0.03579815 -0.18658636 0.099106485 0.19487432 -235.37493 0 1616600 -235.37493 -235.37493 0.00032883029 0.0030732787 -0.0022835466 0.00019675877 -235.37493 0 1616700 -235.37493 -235.37493 -5.6871948e-07 -1.2786228e-05 -0.0001496818 0.00016076186 -235.37493 0 1616712 -235.37493 -235.37493 2.9659237e-06 1.0978234e-05 1.2491951e-05 -1.4572413e-05 -235.37493 0 Loop time of 0.580237 on 1 procs for 603 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.372947125 -235.374931303 -235.374931303 Force two-norm initial, final = 0.406804 1.27746e-07 Force max component initial, final = 0.384151 3.11981e-08 Final line search alpha, max atom move = 0.5 1.55991e-08 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28688 | 0.28688 | 0.28688 | 0.0 | 49.44 Neigh | 0.1544 | 0.1544 | 0.1544 | 0.0 | 26.61 Comm | 0.035404 | 0.035404 | 0.035404 | 0.0 | 6.10 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.09 Other | | 0.1029 | | | 17.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 338 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616712 -235.33064 -235.33064 178.98953 92.27026 72.122748 372.57559 -235.33064 0 1616800 -235.33779 -235.33779 -10.722196 -12.410289 -11.673801 -8.0824988 -235.33779 0 1616900 -235.3379 -235.3379 -2.2219557 -1.4811316 -3.6974178 -1.4873178 -235.3379 0 1617000 -235.33793 -235.33793 0.054074243 -0.025049772 -0.071220884 0.25849338 -235.33793 0 1617100 -235.33793 -235.33793 -0.034793107 0.1003519 -0.13582588 -0.068905336 -235.33793 0 1617200 -235.33793 -235.33793 -0.00070230503 0.00088693367 -0.00015012436 -0.0028437244 -235.33793 0 1617300 -235.33793 -235.33793 -0.0021819325 0.0089754356 -0.014679217 -0.00084201606 -235.33793 0 1617400 -235.33793 -235.33793 -0.00018814433 -0.00054498638 -3.0610691e-05 1.1164064e-05 -235.33793 0 1617428 -235.33793 -235.33793 4.5626021e-06 4.4550822e-06 3.3993841e-06 5.8333401e-06 -235.33793 0 Loop time of 0.424509 on 1 procs for 716 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.330644017 -235.337929391 -235.337929391 Force two-norm initial, final = 0.853803 5.44191e-07 Force max component initial, final = 0.798064 1.10757e-07 Final line search alpha, max atom move = 0.5 5.53785e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22141 | 0.22141 | 0.22141 | 0.0 | 52.16 Neigh | 0.1071 | 0.1071 | 0.1071 | 0.0 | 25.23 Comm | 0.045162 | 0.045162 | 0.045162 | 0.0 | 10.64 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.13 Other | | 0.05016 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 254 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 : 1617428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617428 -235.30153 -235.30153 242.52641 118.93812 161.5281 447.11302 -235.30153 0 1617500 -235.3099 -235.3099 1.0495048 0.66824066 0.59264673 1.8876269 -235.3099 0 1617600 -235.31007 -235.31007 0.82723358 0.58859261 0.68530291 1.2078052 -235.31007 0 1617700 -235.31007 -235.31007 0.37505502 0.93609398 -0.10849072 0.29756179 -235.31007 0 1617800 -235.31007 -235.31007 -0.095592373 -0.057968968 -0.11813999 -0.11066816 -235.31007 0 1617895 -235.31007 -235.31007 -0.002309113 -0.007135295 0.0045948996 -0.0043869435 -235.31007 0 Loop time of 0.185874 on 1 procs for 467 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301529362 -235.310074858 -235.310074858 Force two-norm initial, final = 1.06564 2.31945e-05 Force max component initial, final = 0.95818 1.53076e-05 Final line search alpha, max atom move = 1 1.53076e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12819 | 0.12819 | 0.12819 | 0.0 | 68.96 Neigh | 0.023539 | 0.023539 | 0.023539 | 0.0 | 12.66 Comm | 0.009027 | 0.009027 | 0.009027 | 0.0 | 4.86 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.07 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.23 Other | | 0.02458 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 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 : 1617895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617895 -235.2828 -235.2828 228.86942 118.65255 173.53573 394.41997 -235.2828 0 1617900 -235.28406 -235.28406 -200.30111 -31.820409 -221.43466 -347.64825 -235.28406 0 1618000 -235.28678 -235.28678 14.215994 11.341987 10.495009 20.810985 -235.28678 0 1618100 -235.28733 -235.28733 2.4126871 1.1919518 0.77878556 5.2673238 -235.28733 0 1618200 -235.28739 -235.28739 -0.1936022 0.036437567 0.26183574 -0.87907991 -235.28739 0 1618300 -235.2874 -235.2874 -0.69018973 -1.8179614 -0.87294649 0.6203387 -235.2874 0 1618400 -235.2874 -235.2874 0.072686352 -0.012522004 0.10385488 0.12672618 -235.2874 0 1618500 -235.2874 -235.2874 0.024801577 0.0092294325 -0.024525428 0.089700726 -235.2874 0 1618600 -235.2874 -235.2874 -0.25588218 -0.30255674 -0.16105869 -0.3040311 -235.2874 0 1618700 -235.2874 -235.2874 0.02734816 0.035795584 0.031142321 0.015106575 -235.2874 0 1618800 -235.2874 -235.2874 0.0074537584 0.010816447 0.015973406 -0.0044285782 -235.2874 0 1618900 -235.2874 -235.2874 0.011587712 0.039439317 0.017275801 -0.021951984 -235.2874 0 1618947 -235.2874 -235.2874 -0.011480849 -0.013679791 -0.014858641 -0.0059041157 -235.2874 0 Loop time of 0.788527 on 1 procs for 1052 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.282804871 -235.287403923 -235.287403923 Force two-norm initial, final = 0.968825 4.68383e-05 Force max component initial, final = 0.84575 3.18675e-05 Final line search alpha, max atom move = 1 3.18675e-05 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48909 | 0.48909 | 0.48909 | 0.0 | 62.03 Neigh | 0.11887 | 0.11887 | 0.11887 | 0.0 | 15.07 Comm | 0.041576 | 0.041576 | 0.041576 | 0.0 | 5.27 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.13 Other | | 0.1378 | | | 17.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 501 Dangerous builds = 449 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618947 -235.25811 -235.25811 183.88902 94.041806 142.08765 315.5376 -235.25811 0 1619000 -235.26019 -235.26019 10.859214 22.555708 3.7681516 6.2537831 -235.26019 0 1619100 -235.26028 -235.26028 -2.9102802 5.5455969 1.7761151 -16.052553 -235.26028 0 1619200 -235.26029 -235.26029 -0.22705763 -0.29648252 -0.27485265 -0.10983772 -235.26029 0 1619300 -235.26029 -235.26029 -0.79206157 -1.2664498 -0.16809694 -0.94163801 -235.26029 0 1619400 -235.26029 -235.26029 0.016116031 0.016487726 0.014654965 0.017205403 -235.26029 0 1619500 -235.26029 -235.26029 0.0004307612 0.0010349946 -1.6455734e-05 0.00027374469 -235.26029 0 1619502 -235.26029 -235.26029 0.0004053559 0.00092576342 -0.00028043113 0.00057073541 -235.26029 0 Loop time of 0.215245 on 1 procs for 555 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.258105792 -235.260286891 -235.260286891 Force two-norm initial, final = 0.775358 2.44266e-06 Force max component initial, final = 0.676888 1.98711e-06 Final line search alpha, max atom move = 1 1.98711e-06 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15476 | 0.15476 | 0.15476 | 0.0 | 71.90 Neigh | 0.021762 | 0.021762 | 0.021762 | 0.0 | 10.11 Comm | 0.0099008 | 0.0099008 | 0.0099008 | 0.0 | 4.60 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.23 Other | | 0.02823 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 101 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 : 1619502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619502 -235.22608 -235.22608 205.75641 102.25054 153.76194 361.25675 -235.22608 0 1619600 -235.22908 -235.22908 3.0349211 3.0802745 2.9908282 3.0336606 -235.22908 0 1619700 -235.2291 -235.2291 0.12778096 1.2126679 -0.60633342 -0.22299156 -235.2291 0 1619800 -235.22911 -235.22911 -0.003906418 -0.025974735 -0.015149216 0.029404697 -235.22911 0 1619900 -235.22911 -235.22911 -0.00038912859 -0.0095267237 0.0021356302 0.0062237077 -235.22911 0 1619954 -235.22911 -235.22911 7.6689904e-05 0.0012504037 -0.00033558433 -0.00068474969 -235.22911 0 Loop time of 0.188812 on 1 procs for 452 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.226084133 -235.229106199 -235.229106199 Force two-norm initial, final = 0.878199 3.21447e-06 Force max component initial, final = 0.775197 2.68483e-06 Final line search alpha, max atom move = 1 2.68483e-06 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12406 | 0.12406 | 0.12406 | 0.0 | 65.70 Neigh | 0.031076 | 0.031076 | 0.031076 | 0.0 | 16.46 Comm | 0.0094218 | 0.0094218 | 0.0094218 | 0.0 | 4.99 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.04 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.22 Other | | 0.02378 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 149 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 : 1619954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619954 -235.19779 -235.19779 266.56704 161.60356 186.46932 451.62823 -235.19779 0 1620000 -235.20289 -235.20289 -5.3263637 -2.7494629 -3.8776707 -9.3519574 -235.20289 0 1620100 -235.203 -235.203 -2.1755015 -0.18127016 -0.41904882 -5.9261854 -235.203 0 1620200 -235.20305 -235.20305 -0.15624084 -0.30191922 -0.060837095 -0.1059662 -235.20305 0 1620300 -235.20306 -235.20306 -0.10382625 -0.088057449 -0.36558364 0.14216235 -235.20306 0 1620400 -235.20306 -235.20306 0.1478051 0.18412777 0.13482898 0.12445856 -235.20306 0 1620500 -235.20306 -235.20306 -1.5800858e-05 3.1338075e-07 6.9033385e-06 -5.4619293e-05 -235.20306 0 1620526 -235.20306 -235.20306 -5.8382096e-05 -5.5432887e-05 -6.1552015e-05 -5.8161387e-05 -235.20306 0 Loop time of 0.327407 on 1 procs for 572 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19778748 -235.203056987 -235.203056987 Force two-norm initial, final = 1.11488 2.18504e-07 Force max component initial, final = 0.969445 1.32191e-07 Final line search alpha, max atom move = 1 1.32191e-07 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22101 | 0.22101 | 0.22101 | 0.0 | 67.50 Neigh | 0.061533 | 0.061533 | 0.061533 | 0.0 | 18.79 Comm | 0.013954 | 0.013954 | 0.013954 | 0.0 | 4.26 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.15 Other | | 0.0303 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 270 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620526 -235.18577 -235.18577 317.11875 231.5376 209.72732 510.09134 -235.18577 0 1620600 -235.19212 -235.19212 13.850202 17.36691 17.221494 6.9622027 -235.19212 0 1620700 -235.19223 -235.19223 -7.6347745 -7.1626179 -7.2184287 -8.5232768 -235.19223 0 1620800 -235.1923 -235.1923 -3.1004226 -7.9975236 -7.7529949 6.4492509 -235.1923 0 1620900 -235.19259 -235.19259 -3.3247541 -1.8059887 -4.2672098 -3.9010637 -235.19259 0 1621000 -235.19271 -235.19271 2.4880727 0.98356636 2.3640593 4.1165923 -235.19271 0 1621100 -235.19271 -235.19271 -0.021217909 0.12536729 -0.15254744 -0.03647358 -235.19271 0 1621200 -235.19271 -235.19271 -0.0094898444 -0.066112226 0.058895889 -0.021253196 -235.19271 0 1621300 -235.19271 -235.19271 -0.026225394 -0.00083426081 -0.066591476 -0.011250445 -235.19271 0 1621400 -235.19271 -235.19271 0.021075816 -0.049291863 0.056698349 0.055820963 -235.19271 0 1621500 -235.19271 -235.19271 0.0056446631 -0.0037614478 -0.0016333402 0.022328778 -235.19271 0 1621600 -235.19271 -235.19271 -9.4955401e-06 -0.0002552342 -0.00013784903 0.00036459661 -235.19271 0 Loop time of 0.74002 on 1 procs for 1074 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.185771666 -235.192707952 -235.192707952 Force two-norm initial, final = 1.29601 1.58753e-06 Force max component initial, final = 1.09543 7.82862e-07 Final line search alpha, max atom move = 0.5 3.91431e-07 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36977 | 0.36977 | 0.36977 | 0.0 | 49.97 Neigh | 0.26471 | 0.26471 | 0.26471 | 0.0 | 35.77 Comm | 0.032421 | 0.032421 | 0.032421 | 0.0 | 4.38 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.14 Other | | 0.07193 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 778 Dangerous builds = 748 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621600 -235.19164 -235.19164 256.61242 199.33978 195.11373 375.38376 -235.19164 0 1621700 -235.19407 -235.19407 -2.5403438 2.5078226 2.5024548 -12.631309 -235.19407 0 1621800 -235.19414 -235.19414 -1.4165028 -0.3503113 -3.2526376 -0.64655947 -235.19414 0 1621900 -235.19414 -235.19414 0.050304834 -0.047788877 0.11579465 0.082908725 -235.19414 0 1622000 -235.19414 -235.19414 -0.14292406 0.012459435 -0.11523477 -0.32599684 -235.19414 0 1622100 -235.19414 -235.19414 -0.0074726705 -0.0049617296 -0.049562384 0.032106102 -235.19414 0 1622200 -235.19414 -235.19414 -0.031785252 -0.016869197 -0.08023997 0.0017534102 -235.19414 0 1622300 -235.19414 -235.19414 -0.012426071 -0.046880874 0.017269895 -0.0076672349 -235.19414 0 1622400 -235.19414 -235.19414 -0.00022235106 -0.00017344371 -0.00071479409 0.00022118462 -235.19414 0 1622468 -235.19414 -235.19414 -2.5801529e-05 -7.2830389e-05 -4.8828226e-06 3.0862373e-07 -235.19414 0 Loop time of 0.35065 on 1 procs for 868 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 = -235.19163564 -235.194138798 -235.194138798 Force two-norm initial, final = 1.01048 2.55987e-07 Force max component initial, final = 0.806537 1.56531e-07 Final line search alpha, max atom move = 1 1.56531e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22516 | 0.22516 | 0.22516 | 0.0 | 64.21 Neigh | 0.064434 | 0.064434 | 0.064434 | 0.0 | 18.38 Comm | 0.016898 | 0.016898 | 0.016898 | 0.0 | 4.82 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.04 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.21 Other | | 0.04326 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 220 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 : 1622468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622468 -235.19523 -235.19523 210.626 167.97292 171.94983 291.95525 -235.19523 0 1622500 -235.196 -235.196 -35.727892 -37.410491 -37.354186 -32.419 -235.196 0 1622600 -235.19651 -235.19651 -3.9301057 -3.6733786 -6.5492024 -1.5677362 -235.19651 0 1622700 -235.19653 -235.19653 0.0015151387 0.025864806 0.026493303 -0.047812692 -235.19653 0 1622800 -235.19653 -235.19653 -0.10381712 0.054642562 -0.22804731 -0.13804661 -235.19653 0 1622900 -235.19653 -235.19653 0.0045967048 0.005279915 0.0042089583 0.0043012411 -235.19653 0 1622942 -235.19653 -235.19653 0.0023175 0.0026060362 0.0013651273 0.0029813366 -235.19653 0 Loop time of 0.370565 on 1 procs for 474 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195231639 -235.196532429 -235.196532429 Force two-norm initial, final = 0.816248 9.05807e-06 Force max component initial, final = 0.627501 6.40836e-06 Final line search alpha, max atom move = 1 6.40836e-06 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22333 | 0.22333 | 0.22333 | 0.0 | 60.27 Neigh | 0.093813 | 0.093813 | 0.093813 | 0.0 | 25.32 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 5.54 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.12 Other | | 0.03238 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 211 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622942 -235.19766 -235.19766 164.45501 133.36221 133.37897 226.62384 -235.19766 0 1623000 -235.19836 -235.19836 -0.12577998 0.15218226 0.14479392 -0.67431612 -235.19836 0 1623100 -235.19842 -235.19842 0.87412231 1.103657 0.74749015 0.77121976 -235.19842 0 1623200 -235.19842 -235.19842 -0.29140455 -0.27387724 -0.35364332 -0.2466931 -235.19842 0 1623300 -235.19842 -235.19842 -0.061720417 -0.069116809 -0.065455119 -0.050589322 -235.19842 0 1623400 -235.19842 -235.19842 0.00071614982 -0.00099791854 -0.0054654956 0.0086118636 -235.19842 0 1623500 -235.19842 -235.19842 0.0012336616 0.0011303861 0.0013526351 0.0012179634 -235.19842 0 1623520 -235.19842 -235.19842 -2.2772728e-06 0.00010314443 3.737387e-05 -0.00014735011 -235.19842 0 Loop time of 0.21466 on 1 procs for 578 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 = -235.197660679 -235.198422973 -235.198422973 Force two-norm initial, final = 0.636539 4.86819e-07 Force max component initial, final = 0.487221 3.16813e-07 Final line search alpha, max atom move = 1 3.16813e-07 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14679 | 0.14679 | 0.14679 | 0.0 | 68.38 Neigh | 0.028797 | 0.028797 | 0.028797 | 0.0 | 13.42 Comm | 0.010617 | 0.010617 | 0.010617 | 0.0 | 4.95 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.04 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.22 Other | | 0.02789 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 134 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 : 1623520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623520 -235.19925 -235.19925 103.91833 83.500448 84.854576 143.39998 -235.19925 0 1623600 -235.19948 -235.19948 -10.799209 -11.439966 -11.392529 -9.5651317 -235.19948 0 1623700 -235.19954 -235.19954 -0.14274478 0.24248375 -0.80546397 0.13474589 -235.19954 0 1623800 -235.19954 -235.19954 -0.08069439 -0.097916818 -0.069386477 -0.074779875 -235.19954 0 1623900 -235.19955 -235.19955 -0.036036997 0.0035975932 -0.056103475 -0.055605109 -235.19955 0 1624000 -235.19955 -235.19955 -0.013794248 -0.041697273 -0.02633056 0.026645087 -235.19955 0 1624100 -235.19955 -235.19955 -0.00010836405 -0.0014273623 -0.00078375033 0.0018860205 -235.19955 0 1624200 -235.19955 -235.19955 0.0011585757 -0.00036819457 0.00013873175 0.0037051899 -235.19955 0 1624230 -235.19955 -235.19955 0.00021133688 0.00013686832 8.364109e-05 0.00041350122 -235.19955 0 Loop time of 0.30151 on 1 procs for 710 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199253741 -235.199545064 -235.199545064 Force two-norm initial, final = 0.402402 1.97383e-06 Force max component initial, final = 0.308364 8.8922e-07 Final line search alpha, max atom move = 0.5 4.4461e-07 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19972 | 0.19972 | 0.19972 | 0.0 | 66.24 Neigh | 0.047524 | 0.047524 | 0.047524 | 0.0 | 15.76 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 4.96 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.05 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.21 Other | | 0.0385 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 219 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624230 -235.19985 -235.19985 42.655993 33.71562 34.567025 59.685335 -235.19985 0 1624300 -235.1999 -235.1999 -0.29047155 -0.20878336 -0.18151624 -0.48111504 -235.1999 0 1624400 -235.1999 -235.1999 -0.0075563363 -0.022929768 -0.010327304 0.010588064 -235.1999 0 1624500 -235.1999 -235.1999 0.0067029143 0.0098693125 0.004994679 0.0052447513 -235.1999 0 1624600 -235.1999 -235.1999 0.0023021109 0.0044884832 0.0048740472 -0.0024561978 -235.1999 0 1624633 -235.1999 -235.1999 -0.0051068431 -0.0073185624 -0.0065911468 -0.00141082 -235.1999 0 Loop time of 0.139461 on 1 procs for 403 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199846015 -235.19989636 -235.19989636 Force two-norm initial, final = 0.165809 2.14361e-05 Force max component initial, final = 0.128363 1.57405e-05 Final line search alpha, max atom move = 1 1.57405e-05 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10446 | 0.10446 | 0.10446 | 0.0 | 74.90 Neigh | 0.0089362 | 0.0089362 | 0.0089362 | 0.0 | 6.41 Comm | 0.0063674 | 0.0063674 | 0.0063674 | 0.0 | 4.57 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.05 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.29 Other | | 0.01922 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 42 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 : 1624633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624633 -235.1998 -235.1998 -12.207344 -9.7545565 -9.815655 -17.05182 -235.1998 0 1624700 -235.19981 -235.19981 -0.098482077 -0.12325562 0.11308832 -0.28527894 -235.19981 0 1624800 -235.19981 -235.19981 0.01370639 0.010884189 0.01067966 0.019555321 -235.19981 0 1624900 -235.19981 -235.19981 0.018020088 0.017706545 0.021573981 0.014779739 -235.19981 0 1625000 -235.19981 -235.19981 -7.9235144e-05 -8.9819904e-05 1.1854669e-05 -0.0001597402 -235.19981 0 Loop time of 0.122715 on 1 procs for 367 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.199802549 -235.199806743 -235.199806743 Force two-norm initial, final = 0.04744 1.21584e-06 Force max component initial, final = 0.0366746 3.43564e-07 Final line search alpha, max atom move = 0.5 1.71782e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095115 | 0.095115 | 0.095115 | 0.0 | 77.51 Neigh | 0.0037584 | 0.0037584 | 0.0037584 | 0.0 | 3.06 Comm | 0.0054653 | 0.0054653 | 0.0054653 | 0.0 | 4.45 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.04 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.26 Other | | 0.01801 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625000 -235.19904 -235.19904 -68.185036 -54.62628 -55.988625 -93.940204 -235.19904 0 1625100 -235.19913 -235.19913 -1.7615905 -6.3394844 -6.1932517 7.2479644 -235.19913 0 1625200 -235.19916 -235.19916 0.25233314 0.0029237239 0.36660311 0.38747257 -235.19916 0 1625300 -235.19916 -235.19916 0.0039830143 0.0040182162 -0.0032959085 0.011226735 -235.19916 0 1625400 -235.19916 -235.19916 0.00045213003 0.0036346107 -0.0021793234 -9.8897286e-05 -235.19916 0 1625500 -235.19916 -235.19916 -4.0900012e-05 -3.5303025e-05 -3.263634e-05 -5.4760671e-05 -235.19916 0 1625600 -235.19916 -235.19916 -1.098412e-07 1.8687773e-06 -2.119104e-06 -7.9196902e-08 -235.19916 0 1625686 -235.19916 -235.19916 2.3551693e-09 7.5837986e-09 -6.4599874e-09 5.9416967e-09 -235.19916 0 Loop time of 0.274495 on 1 procs for 686 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19903679 -235.199158837 -235.199158837 Force two-norm initial, final = 0.26393 3.87905e-11 Force max component initial, final = 0.202041 1.63095e-11 Final line search alpha, max atom move = 1 1.63095e-11 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17492 | 0.17492 | 0.17492 | 0.0 | 63.72 Neigh | 0.052165 | 0.052165 | 0.052165 | 0.0 | 19.00 Comm | 0.014068 | 0.014068 | 0.014068 | 0.0 | 5.13 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.20 Other | | 0.03267 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 243 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625686 -235.19722 -235.19722 -134.06416 -110.48025 -110.34896 -181.36327 -235.19722 0 1625700 -235.19746 -235.19746 5.9680168 7.2971066 7.2413332 3.3656107 -235.19746 0 1625800 -235.19768 -235.19768 -0.57379897 -0.36479903 -0.72902747 -0.62757042 -235.19768 0 1625900 -235.19768 -235.19768 1.0426759 1.2242171 -0.27321766 2.1770282 -235.19768 0 1626000 -235.19769 -235.19769 -0.075750961 -0.066810713 -0.12071507 -0.039727102 -235.19769 0 1626100 -235.19769 -235.19769 -0.064483699 -0.046591607 -0.032811285 -0.11404821 -235.19769 0 1626200 -235.19769 -235.19769 0.034185446 0.030740789 0.033074299 0.03874125 -235.19769 0 1626300 -235.19769 -235.19769 -0.00034009847 -0.00028589479 -0.00048155527 -0.00025284536 -235.19769 0 1626400 -235.19769 -235.19769 -0.00013389846 -0.00013042455 -0.00012756646 -0.00014370438 -235.19769 0 1626413 -235.19769 -235.19769 -7.4133868e-08 1.2395971e-07 1.8654265e-07 -5.3290397e-07 -235.19769 0 Loop time of 0.328292 on 1 procs for 727 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.197219698 -235.197685037 -235.197685037 Force two-norm initial, final = 0.5166 8.29475e-09 Force max component initial, final = 0.390032 1.62621e-09 Final line search alpha, max atom move = 0.5 8.13106e-10 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25412 | 0.25412 | 0.25412 | 0.0 | 77.41 Neigh | 0.028363 | 0.028363 | 0.028363 | 0.0 | 8.64 Comm | 0.012031 | 0.012031 | 0.012031 | 0.0 | 3.66 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.17 Other | | 0.03311 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 142 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 : 1626413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626413 -235.19452 -235.19452 -193.72477 -160.98852 -160.02427 -260.16153 -235.19452 0 1626500 -235.19544 -235.19544 -21.368451 -22.022176 -21.98894 -20.094237 -235.19544 0 1626600 -235.1955 -235.1955 -0.75522644 -0.55129039 -0.94798888 -0.76640004 -235.1955 0 1626700 -235.19551 -235.19551 0.24049414 0.5097014 0.29288885 -0.081107843 -235.19551 0 1626800 -235.19551 -235.19551 -0.01036394 0.016323775 -0.0050338377 -0.042381758 -235.19551 0 1626900 -235.19551 -235.19551 0.013873349 0.019987182 0.013938773 0.0076940929 -235.19551 0 1626926 -235.19551 -235.19551 0.00065486706 0.00057304095 -7.2813852e-05 0.0014643741 -235.19551 0 Loop time of 0.287349 on 1 procs for 513 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.1945158 -235.195505629 -235.195505629 Force two-norm initial, final = 0.7451 1.14105e-05 Force max component initial, final = 0.559398 3.14842e-06 Final line search alpha, max atom move = 1 3.14842e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14919 | 0.14919 | 0.14919 | 0.0 | 51.92 Neigh | 0.10235 | 0.10235 | 0.10235 | 0.0 | 35.62 Comm | 0.011124 | 0.011124 | 0.011124 | 0.0 | 3.87 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.14 Other | | 0.0242 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 222 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626926 -235.19176 -235.19176 -220.39401 -175.60586 -186.30924 -299.26693 -235.19176 0 1627000 -235.19292 -235.19292 -8.3811303 -10.681704 -10.70367 -3.7580175 -235.19292 0 1627100 -235.19298 -235.19298 -2.7923665 0.15658326 0.18679786 -8.7204807 -235.19298 0 1627200 -235.19301 -235.19301 6.6124194 4.0026716 3.9749146 11.859672 -235.19301 0 1627300 -235.19315 -235.19315 -4.8498982 -6.3752359 -2.9996614 -5.1747972 -235.19315 0 1627400 -235.19315 -235.19315 0.011898719 0.030973009 0.014816759 -0.010093612 -235.19315 0 1627500 -235.19315 -235.19315 -0.026288095 -0.049726226 -0.026178294 -0.0029597664 -235.19315 0 1627600 -235.19315 -235.19315 -0.0064608767 -0.015556719 -0.0051313463 0.0013054357 -235.19315 0 1627700 -235.19315 -235.19315 0.0063906751 0.0022840115 -0.0042868444 0.021174858 -235.19315 0 1627738 -235.19315 -235.19315 0.00063145633 0.0013014868 0.0027064209 -0.0021135387 -235.19315 0 Loop time of 0.532346 on 1 procs for 812 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191763509 -235.193153619 -235.193153619 Force two-norm initial, final = 0.849629 1.26338e-05 Force max component initial, final = 0.643321 5.81662e-06 Final line search alpha, max atom move = 1 5.81662e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31915 | 0.31915 | 0.31915 | 0.0 | 59.95 Neigh | 0.14512 | 0.14512 | 0.14512 | 0.0 | 27.26 Comm | 0.02531 | 0.02531 | 0.02531 | 0.0 | 4.75 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.13 Other | | 0.04189 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 653 Dangerous builds = 620 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627738 -235.19131 -235.19131 -263.7682 -205.46342 -200.05869 -385.78248 -235.19131 0 1627800 -235.19304 -235.19304 29.861031 41.720977 40.902441 6.9596761 -235.19304 0 1627900 -235.194 -235.194 -23.268753 -21.095285 -21.347429 -27.363547 -235.194 0 1628000 -235.19435 -235.19435 -6.0849433 -14.662562 -13.738137 10.145869 -235.19435 0 1628100 -235.19469 -235.19469 -11.015439 -9.3931333 -9.6131228 -14.04006 -235.19469 0 1628200 -235.19473 -235.19473 -1.9241669 -4.663855 -4.3860873 3.2774417 -235.19473 0 1628300 -235.19483 -235.19483 0.82972174 0.46989464 0.47281793 1.5464527 -235.19483 0 1628400 -235.19495 -235.19495 0.20887316 -1.4855979 1.6475555 0.46466184 -235.19495 0 1628500 -235.19496 -235.19496 -1.0684378 -1.2809743 -0.861402 -1.0629371 -235.19496 0 1628600 -235.19496 -235.19496 0.055230008 0.039752502 -0.020851126 0.14678865 -235.19496 0 1628700 -235.19496 -235.19496 -0.011171045 -0.056233019 -0.0046227534 0.027342637 -235.19496 0 1628800 -235.19496 -235.19496 -0.189477 -0.25028726 -0.092015924 -0.2261278 -235.19496 0 1628900 -235.19496 -235.19496 0.00048549069 -0.00028679942 0.0014133049 0.00032996653 -235.19496 0 1629000 -235.19496 -235.19496 0.00030765927 0.0012381884 -0.0004201865 0.00010497588 -235.19496 0 1629100 -235.19496 -235.19496 -1.5959813e-05 1.6588787e-05 -3.5723717e-05 -2.8744508e-05 -235.19496 0 1629106 -235.19496 -235.19496 -5.2355182e-07 -5.9181604e-06 1.3947554e-05 -9.600049e-06 -235.19496 0 Loop time of 0.891618 on 1 procs for 1368 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191306151 -235.194955814 -235.194955814 Force two-norm initial, final = 1.03863 6.20665e-08 Force max component initial, final = 0.829053 2.99567e-08 Final line search alpha, max atom move = 1 2.99567e-08 Iterations, force evaluations = 1368 2736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48037 | 0.48037 | 0.48037 | 0.0 | 53.88 Neigh | 0.22145 | 0.22145 | 0.22145 | 0.0 | 24.84 Comm | 0.0524 | 0.0524 | 0.0524 | 0.0 | 5.88 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.03 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.13 Other | | 0.1361 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 1012 Dangerous builds = 903 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629106 -235.20659 -235.20659 -292.88323 -208.61432 -203.65759 -466.37777 -235.20659 0 1629200 -235.21062 -235.21062 -18.822304 -44.525646 -41.79815 29.856883 -235.21062 0 1629300 -235.21177 -235.21177 18.223141 25.38355 24.685395 4.600478 -235.21177 0 1629400 -235.21219 -235.21219 -16.535082 -14.948758 -15.141046 -19.515443 -235.21219 0 1629500 -235.21289 -235.21289 15.587394 22.99803 3.6792335 20.084918 -235.21289 0 1629600 -235.21301 -235.21301 0.76161205 1.0918018 0.90077062 0.2922637 -235.21301 0 1629700 -235.21303 -235.21303 -0.064687521 -0.016683567 0.025437916 -0.20281691 -235.21303 0 1629800 -235.21303 -235.21303 -0.0023117934 -0.038417483 -0.020484372 0.051966475 -235.21303 0 1629900 -235.21303 -235.21303 0.0044894044 0.0043482774 -0.0037131988 0.012833135 -235.21303 0 1630000 -235.21303 -235.21303 0.027322497 0.037158809 0.032556741 0.01225194 -235.21303 0 1630100 -235.21303 -235.21303 0.011916574 0.027650688 -0.030322835 0.03842187 -235.21303 0 1630200 -235.21303 -235.21303 5.3758385e-05 0.00018001485 -0.0024943889 0.0024756492 -235.21303 0 1630230 -235.21303 -235.21303 0.00027026347 -4.1229696e-05 3.7639695e-05 0.00081438041 -235.21303 0 Loop time of 0.60863 on 1 procs for 1124 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206593025 -235.213027888 -235.213027888 Force two-norm initial, final = 1.1907 1.78167e-06 Force max component initial, final = 1.00184 1.74967e-06 Final line search alpha, max atom move = 1 1.74967e-06 Iterations, force evaluations = 1124 2247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.341 | 0.341 | 0.341 | 0.0 | 56.03 Neigh | 0.14841 | 0.14841 | 0.14841 | 0.0 | 24.38 Comm | 0.028777 | 0.028777 | 0.028777 | 0.0 | 4.73 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.15 Other | | 0.08932 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 689 Dangerous builds = 597 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630230 -235.23871 -235.23871 -237.14058 -138.03223 -175.40027 -397.98926 -235.23871 0 1630300 -235.24109 -235.24109 -15.215831 -35.398914 -35.694675 25.446096 -235.24109 0 1630400 -235.24191 -235.24191 15.539565 22.036258 22.230294 2.3521424 -235.24191 0 1630500 -235.24218 -235.24218 -12.021349 -11.060591 -11.079208 -13.924249 -235.24218 0 1630600 -235.24252 -235.24252 -6.7309525 7.9799815 6.5018316 -34.67467 -235.24252 0 1630700 -235.24272 -235.24272 -1.8760648 -2.2103647 -1.7126808 -1.7051488 -235.24272 0 1630800 -235.24273 -235.24273 0.064833928 0.013235018 -0.084665051 0.26593182 -235.24273 0 1630900 -235.24273 -235.24273 -0.18522118 -0.6168766 -0.33225794 0.39347099 -235.24273 0 1631000 -235.24273 -235.24273 0.0040779855 0.00033293168 0.035469078 -0.023568053 -235.24273 0 1631100 -235.24273 -235.24273 -0.0089225138 -0.00087093991 -0.0072604759 -0.018636126 -235.24273 0 1631200 -235.24273 -235.24273 0.010581292 0.0075140109 0.011656335 0.012573531 -235.24273 0 1631300 -235.24273 -235.24273 0.0099864734 0.0073912659 0.0097546243 0.01281353 -235.24273 0 1631322 -235.24273 -235.24273 -4.1255184e-05 0.00018220578 -0.0002713375 -3.4633836e-05 -235.24273 0 Loop time of 0.765701 on 1 procs for 1092 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.238706995 -235.2427266 -235.2427266 Force two-norm initial, final = 0.987583 1.18193e-06 Force max component initial, final = 0.854507 5.82379e-07 Final line search alpha, max atom move = 1 5.82379e-07 Iterations, force evaluations = 1092 2183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40693 | 0.40693 | 0.40693 | 0.0 | 53.14 Neigh | 0.251 | 0.251 | 0.251 | 0.0 | 32.78 Comm | 0.037544 | 0.037544 | 0.037544 | 0.0 | 4.90 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.12 Other | | 0.0691 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 802 Dangerous builds = 747 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631322 -235.27048 -235.27048 -196.07408 -106.86481 -154.97681 -326.38062 -235.27048 0 1631400 -235.27199 -235.27199 -27.131284 -24.425693 -24.167335 -32.800825 -235.27199 0 1631500 -235.27243 -235.27243 -6.3291722 -14.28884 -15.83634 11.137664 -235.27243 0 1631600 -235.27258 -235.27258 8.3716194 11.509564 12.180002 1.4252921 -235.27258 0 1631700 -235.27285 -235.27285 4.1181075 1.6261353 1.2751351 9.4530521 -235.27285 0 1631800 -235.27291 -235.27291 0.75320392 1.1383992 0.77627411 0.34493843 -235.27291 0 1631900 -235.27293 -235.27293 0.097447493 0.19910656 -0.069406301 0.16264222 -235.27293 0 1632000 -235.27293 -235.27293 0.050979833 0.080280085 0.12612462 -0.053465208 -235.27293 0 1632100 -235.27293 -235.27293 0.0029669261 0.0029211578 0.0028752926 0.0031043278 -235.27293 0 1632182 -235.27293 -235.27293 7.2776182e-05 0.00058448372 6.8537914e-05 -0.00043469308 -235.27293 0 Loop time of 0.429094 on 1 procs for 860 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.270478837 -235.272932424 -235.272932424 Force two-norm initial, final = 0.814436 1.60405e-06 Force max component initial, final = 0.700487 1.25368e-06 Final line search alpha, max atom move = 1 1.25368e-06 Iterations, force evaluations = 860 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21601 | 0.21601 | 0.21601 | 0.0 | 50.34 Neigh | 0.14581 | 0.14581 | 0.14581 | 0.0 | 33.98 Comm | 0.025118 | 0.025118 | 0.025118 | 0.0 | 5.85 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.16 Other | | 0.04133 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 724 Dangerous builds = 659 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632182 -235.29526 -235.29526 -172.52198 -90.95203 -143.46025 -283.15365 -235.29526 0 1632200 -235.29577 -235.29577 -40.195838 -35.428224 -34.230634 -50.928655 -235.29577 0 1632300 -235.29663 -235.29663 -6.462979 -16.117342 -20.103808 16.832214 -235.29663 0 1632400 -235.29691 -235.29691 10.672332 14.519134 16.28466 1.2132018 -235.29691 0 1632500 -235.29703 -235.29703 -7.9743277 -7.5216825 -7.4186234 -8.9826774 -235.29703 0 1632600 -235.29719 -235.29719 -23.573941 -31.613291 -35.284524 -3.824009 -235.29719 0 1632700 -235.29732 -235.29732 -0.28717072 -0.48323476 -0.58225164 0.20397424 -235.29732 0 1632800 -235.29732 -235.29732 0.22806446 0.19768502 0.16439201 0.32211636 -235.29732 0 1632900 -235.29732 -235.29732 0.1539335 -0.22015662 0.26916756 0.41278955 -235.29732 0 1633000 -235.29732 -235.29732 0.058995903 0.079417144 0.013513279 0.084057287 -235.29732 0 1633100 -235.29732 -235.29732 0.014304679 0.021814828 0.0043020516 0.016797156 -235.29732 0 1633200 -235.29732 -235.29732 0.02525207 -0.0022002741 0.053122484 0.024834 -235.29732 0 1633263 -235.29732 -235.29732 -1.8555976e-05 5.5695057e-05 -9.5614548e-05 -1.5748438e-05 -235.29732 0 Loop time of 0.542673 on 1 procs for 1081 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.29525821 -235.297319808 -235.297319808 Force two-norm initial, final = 0.712967 9.7908e-07 Force max component initial, final = 0.60752 2.05114e-07 Final line search alpha, max atom move = 0.5 1.02557e-07 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29011 | 0.29011 | 0.29011 | 0.0 | 53.46 Neigh | 0.16373 | 0.16373 | 0.16373 | 0.0 | 30.17 Comm | 0.030849 | 0.030849 | 0.030849 | 0.0 | 5.68 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.04 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.17 Other | | 0.05685 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 756 Dangerous builds = 666 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633263 -235.31623 -235.31623 -197.55902 -98.439552 -162.21841 -332.0191 -235.31623 0 1633300 -235.31954 -235.31954 -81.438402 -75.138963 -71.81982 -97.356423 -235.31954 0 1633400 -235.32015 -235.32015 -5.7018157 -13.112688 -19.103593 15.110833 -235.32015 0 1633500 -235.32042 -235.32042 15.030163 19.500993 23.457777 2.1317206 -235.32042 0 1633600 -235.32057 -235.32057 -8.9550959 -8.4224564 -8.1622834 -10.280548 -235.32057 0 1633700 -235.32066 -235.32066 -2.2249033 -5.4510311 -8.1901388 6.9664601 -235.32066 0 1633800 -235.32072 -235.32072 6.0675947 7.8607617 9.4949726 0.84704982 -235.32072 0 1633900 -235.32077 -235.32077 -5.0881611 -4.6952056 -4.4621455 -6.1071323 -235.32077 0 1634000 -235.32104 -235.32104 -3.2062826 -2.633429 -7.6108404 0.62542152 -235.32104 0 1634100 -235.32111 -235.32111 2.1376573 1.126854 2.2397338 3.0463841 -235.32111 0 1634200 -235.32112 -235.32112 -0.69847635 -0.64536589 -0.9749977 -0.47506547 -235.32112 0 1634300 -235.32112 -235.32112 -0.10706485 -0.13978507 -0.05247417 -0.12893532 -235.32112 0 1634400 -235.32112 -235.32112 0.014395737 -0.0043487855 0.022302511 0.025233486 -235.32112 0 1634500 -235.32112 -235.32112 -0.00012521865 0.0007326135 0.00010206488 -0.0012103343 -235.32112 0 1634600 -235.32112 -235.32112 -1.7875745e-06 1.4052188e-06 -2.5145683e-06 -4.2533741e-06 -235.32112 0 1634700 -235.32112 -235.32112 2.4282953e-07 2.4689728e-07 2.4927476e-07 2.3231656e-07 -235.32112 0 1634708 -235.32112 -235.32112 5.0329495e-08 7.5603795e-08 1.2924027e-07 -5.3855583e-08 -235.32112 0 Loop time of 1.00788 on 1 procs for 1445 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.316232198 -235.321124863 -235.321124863 Force two-norm initial, final = 0.827904 6.7808e-10 Force max component initial, final = 0.712133 2.77131e-10 Final line search alpha, max atom move = 0.5 1.38565e-10 Iterations, force evaluations = 1445 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47308 | 0.47308 | 0.47308 | 0.0 | 46.94 Neigh | 0.36306 | 0.36306 | 0.36306 | 0.0 | 36.02 Comm | 0.04647 | 0.04647 | 0.04647 | 0.0 | 4.61 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.13 Other | | 0.1238 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 1277 Dangerous builds = 1125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634708 -235.34558 -235.34558 -196.30454 -92.181301 -139.96863 -356.76369 -235.34558 0 1634800 -235.3529 -235.3529 2.1220035 4.6798042 7.9626508 -6.2764446 -235.3529 0 1634900 -235.35319 -235.35319 -12.195802 -10.132249 -6.3243131 -20.130845 -235.35319 0 1635000 -235.35323 -235.35323 -2.5200023 -5.9826734 -0.16046558 -1.4168678 -235.35323 0 1635100 -235.35324 -235.35324 0.21153389 -0.37267054 0.73846728 0.26880492 -235.35324 0 1635200 -235.35324 -235.35324 0.0032622395 -0.0070263604 0.025766719 -0.0089536397 -235.35324 0 1635259 -235.35324 -235.35324 -0.0030097294 -0.0013532067 -0.0061542595 -0.0015217219 -235.35324 0 Loop time of 0.381333 on 1 procs for 551 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.345582563 -235.353238621 -235.353238621 Force two-norm initial, final = 0.856374 1.42937e-05 Force max component initial, final = 0.764816 1.3187e-05 Final line search alpha, max atom move = 1 1.3187e-05 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18218 | 0.18218 | 0.18218 | 0.0 | 47.77 Neigh | 0.13109 | 0.13109 | 0.13109 | 0.0 | 34.38 Comm | 0.014026 | 0.014026 | 0.014026 | 0.0 | 3.68 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.11 Other | | 0.05355 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 328 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635259 -235.38633 -235.38633 -134.54423 -78.172777 -39.486111 -285.9738 -235.38633 0 1635300 -235.38894 -235.38894 -53.815627 -48.361061 -44.218889 -68.866932 -235.38894 0 1635400 -235.39058 -235.39058 -6.6325538 -11.323815 -16.823932 8.2500854 -235.39058 0 1635500 -235.39089 -235.39089 8.9519843 9.9438419 11.285435 5.6266756 -235.39089 0 1635600 -235.39121 -235.39121 -4.3090125 -4.4543136 -4.7320475 -3.7406763 -235.39121 0 1635700 -235.39132 -235.39132 1.4005185 1.3148169 1.2250497 1.6616889 -235.39132 0 1635800 -235.39132 -235.39132 -0.027205006 0.11036491 -0.27628948 0.08430956 -235.39132 0 1635900 -235.39132 -235.39132 0.044472734 0.035949801 0.026314345 0.071154058 -235.39132 0 1636000 -235.39132 -235.39132 -0.011225595 -0.0037142201 -0.019826378 -0.010136188 -235.39132 0 1636100 -235.39132 -235.39132 -0.062937024 -0.081268067 -0.093686489 -0.013856516 -235.39132 0 1636200 -235.39132 -235.39132 -0.012877021 -0.011186772 -0.0087298312 -0.01871446 -235.39132 0 1636226 -235.39132 -235.39132 -0.016627142 -0.006221757 -0.032920444 -0.010739226 -235.39132 0 Loop time of 0.656722 on 1 procs for 967 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.38633327 -235.391324306 -235.391324306 Force two-norm initial, final = 0.655254 8.09234e-05 Force max component initial, final = 0.612695 7.04947e-05 Final line search alpha, max atom move = 1 7.04947e-05 Iterations, force evaluations = 967 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42706 | 0.42706 | 0.42706 | 0.0 | 65.03 Neigh | 0.13397 | 0.13397 | 0.13397 | 0.0 | 20.40 Comm | 0.027066 | 0.027066 | 0.027066 | 0.0 | 4.12 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.13 Other | | 0.06759 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 636 Dangerous builds = 549 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636226 -235.41873 -235.41873 -23.974048 -16.190238 47.651363 -103.38327 -235.41873 0 1636300 -235.41939 -235.41939 -14.326474 -17.54734 -20.387136 -5.044945 -235.41939 0 1636400 -235.41951 -235.41951 -0.20400845 -3.7489622 3.0614517 0.07548508 -235.41951 0 1636500 -235.41952 -235.41952 -0.052355721 -0.26042891 -0.10267942 0.20604117 -235.41952 0 1636600 -235.41952 -235.41952 -0.00083739562 -0.0014942488 -0.00087094622 -0.00014699185 -235.41952 0 1636700 -235.41952 -235.41952 -0.00012076055 0.00017801071 -0.0013176485 0.00077735613 -235.41952 0 1636800 -235.41952 -235.41952 -8.9411356e-06 5.3552448e-05 -1.2038928e-05 -6.8336927e-05 -235.41952 0 1636811 -235.41952 -235.41952 5.0895877e-06 -5.2769949e-05 8.687992e-05 -1.8841207e-05 -235.41952 0 Loop time of 0.278592 on 1 procs for 585 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.418729864 -235.419517772 -235.419517772 Force two-norm initial, final = 0.254401 2.22839e-07 Force max component initial, final = 0.221429 1.86012e-07 Final line search alpha, max atom move = 1 1.86012e-07 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16444 | 0.16444 | 0.16444 | 0.0 | 59.03 Neigh | 0.06582 | 0.06582 | 0.06582 | 0.0 | 23.63 Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 5.42 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.04 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.18 Other | | 0.03263 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 290 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636811 -235.43054 -235.43054 59.573599 22.221616 94.660707 61.838475 -235.43054 0 1636900 -235.43064 -235.43064 -0.47367964 0.93737644 -2.5287161 0.17030075 -235.43064 0 1637000 -235.43064 -235.43064 -0.026163854 -0.062409604 -0.026468909 0.010386952 -235.43064 0 1637100 -235.43064 -235.43064 -0.038935469 -0.023142299 0.036474084 -0.13013819 -235.43064 0 1637200 -235.43064 -235.43064 -0.0054002064 -0.0057557883 -0.0053600587 -0.0050847722 -235.43064 0 1637300 -235.43064 -235.43064 2.4940554e-06 -4.4085341e-05 4.2237959e-05 9.3295479e-06 -235.43064 0 1637349 -235.43064 -235.43064 1.4609281e-07 -8.5300222e-08 3.1741909e-07 2.0615956e-07 -235.43064 0 Loop time of 0.195034 on 1 procs for 538 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.430536118 -235.430640105 -235.430640105 Force two-norm initial, final = 0.247234 3.66947e-09 Force max component initial, final = 0.202745 7.70786e-10 Final line search alpha, max atom move = 0.5 3.85393e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15763 | 0.15763 | 0.15763 | 0.0 | 80.82 Neigh | 0.0049882 | 0.0049882 | 0.0049882 | 0.0 | 2.56 Comm | 0.0074484 | 0.0074484 | 0.0074484 | 0.0 | 3.82 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.04 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.22 Other | | 0.02447 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1637349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637349 -235.42713 -235.42713 123.882 54.177636 115.04558 202.42279 -235.42713 0 1637400 -235.42867 -235.42867 -5.0970706 -10.358676 -2.7178156 -2.2147202 -235.42867 0 1637500 -235.4287 -235.4287 0.82888246 1.2217625 0.58147386 0.68341099 -235.4287 0 1637600 -235.42871 -235.42871 -0.43262782 -1.1032756 -0.1557978 -0.038810026 -235.42871 0 1637678 -235.42871 -235.42871 0.0026308411 0.0027236579 0.0025320589 0.0026368065 -235.42871 0 Loop time of 0.180448 on 1 procs for 329 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427131929 -235.428713659 -235.428713659 Force two-norm initial, final = 0.518706 1.63938e-05 Force max component initial, final = 0.433604 5.83726e-06 Final line search alpha, max atom move = 1 5.83726e-06 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10824 | 0.10824 | 0.10824 | 0.0 | 59.98 Neigh | 0.03095 | 0.03095 | 0.03095 | 0.0 | 17.15 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 12.08 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.18 Other | | 0.01907 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1637678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637678 -235.4197 -235.4197 155.11733 74.594511 118.7128 272.04467 -235.4197 0 1637700 -235.4224 -235.4224 -7.9021054 -6.2365125 -6.2806519 -11.189152 -235.4224 0 1637800 -235.42258 -235.42258 2.0339616 -6.7485469 11.598882 1.2515494 -235.42258 0 1637900 -235.42261 -235.42261 0.14648519 0.23491543 0.11188188 0.092658249 -235.42261 0 1638000 -235.42261 -235.42261 -0.012842383 -0.10325425 0.037232499 0.027494597 -235.42261 0 1638100 -235.42261 -235.42261 0.015668484 -0.046160212 0.043500386 0.049665278 -235.42261 0 1638200 -235.42261 -235.42261 0.0051869658 0.025389526 0.0019519276 -0.011780557 -235.42261 0 1638300 -235.42261 -235.42261 0.020323202 0.0079210846 0.013927933 0.039120589 -235.42261 0 1638400 -235.42261 -235.42261 0.040096979 0.040521953 0.0460565 0.033712483 -235.42261 0 1638500 -235.42261 -235.42261 -1.3634525e-07 -0.00015819627 -0.00014792769 0.00030571492 -235.42261 0 1638600 -235.42261 -235.42261 -1.041634e-07 -2.4341499e-06 1.5222494e-06 5.994103e-07 -235.42261 0 1638637 -235.42261 -235.42261 4.9379841e-08 1.6991505e-09 -2.796102e-08 1.7440139e-07 -235.42261 0 Loop time of 0.351268 on 1 procs for 959 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 = -235.419696431 -235.422605426 -235.422605426 Force two-norm initial, final = 0.666005 2.0109e-09 Force max component initial, final = 0.582873 1.01503e-09 Final line search alpha, max atom move = 1 1.01503e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25495 | 0.25495 | 0.25495 | 0.0 | 72.58 Neigh | 0.030558 | 0.030558 | 0.030558 | 0.0 | 8.70 Comm | 0.016327 | 0.016327 | 0.016327 | 0.0 | 4.65 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.05 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.23 Other | | 0.04846 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 153 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 : 1638637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638637 -235.41134 -235.41134 127.67526 49.083812 109.33071 224.61126 -235.41134 0 1638700 -235.41298 -235.41298 0.38569188 -0.56685122 0.25865758 1.4652693 -235.41298 0 1638800 -235.41302 -235.41302 -1.4729542 0.27431633 -2.8771881 -1.8159909 -235.41302 0 1638900 -235.41302 -235.41302 -0.12147574 -0.23590742 -0.20937938 0.080859566 -235.41302 0 1639000 -235.41302 -235.41302 0.013874684 0.01070446 0.032799931 -0.0018803403 -235.41302 0 1639100 -235.41302 -235.41302 0.034311726 -0.074442981 0.10823738 0.069140776 -235.41302 0 1639200 -235.41302 -235.41302 0.049706367 0.03056155 0.10004508 0.018512474 -235.41302 0 1639300 -235.41302 -235.41302 0.0052568973 0.0032177168 0.019908794 -0.0073558186 -235.41302 0 1639400 -235.41302 -235.41302 -0.0083479692 0.021627322 -0.017613383 -0.029057846 -235.41302 0 1639500 -235.41302 -235.41302 -0.0021675369 -0.0023430537 -0.0018244506 -0.0023351064 -235.41302 0 1639600 -235.41302 -235.41302 -3.1802036e-05 -2.2011645e-05 -4.1905236e-05 -3.1489227e-05 -235.41302 0 1639700 -235.41302 -235.41302 -1.787044e-07 -1.5001612e-07 -1.5443339e-07 -2.3166369e-07 -235.41302 0 1639744 -235.41302 -235.41302 -1.9985771e-08 -2.9638218e-08 -5.5726574e-08 2.540748e-08 -235.41302 0 Loop time of 0.54603 on 1 procs for 1107 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.411335934 -235.413021481 -235.413021481 Force two-norm initial, final = 0.553314 1.48579e-10 Force max component initial, final = 0.481376 1.19438e-10 Final line search alpha, max atom move = 1 1.19438e-10 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44092 | 0.44092 | 0.44092 | 0.0 | 80.75 Neigh | 0.021034 | 0.021034 | 0.021034 | 0.0 | 3.85 Comm | 0.017194 | 0.017194 | 0.017194 | 0.0 | 3.15 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.04 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.16 Other | | 0.06579 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 109 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639744 -235.3951 -235.3951 76.706077 -5.5902679 86.526691 149.18181 -235.3951 0 1639800 -235.39568 -235.39568 -2.8473482 -8.2312361 -6.6937173 6.3829087 -235.39568 0 1639900 -235.39573 -235.39573 7.0949318 8.6084494 8.1233096 4.5530365 -235.39573 0 1640000 -235.39581 -235.39581 -0.37726074 0.24496996 -0.96716753 -0.40958465 -235.39581 0 1640100 -235.39581 -235.39581 -0.023233808 -0.064353196 -0.0085258153 0.0031775877 -235.39581 0 1640200 -235.39581 -235.39581 -0.01243474 0.042958937 -0.051385687 -0.02887747 -235.39581 0 1640300 -235.39581 -235.39581 -0.03672912 -0.029205847 -0.039558768 -0.041422746 -235.39581 0 1640400 -235.39581 -235.39581 -0.013801538 -0.011162747 -0.022550004 -0.0076918629 -235.39581 0 1640488 -235.39581 -235.39581 0.00015503411 -0.0014531238 -0.0006229208 0.0025411469 -235.39581 0 Loop time of 0.456891 on 1 procs for 744 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.395099359 -235.395812114 -235.395812114 Force two-norm initial, final = 0.374703 1.75677e-05 Force max component initial, final = 0.31979 5.44663e-06 Final line search alpha, max atom move = 1 5.44663e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31357 | 0.31357 | 0.31357 | 0.0 | 68.63 Neigh | 0.083609 | 0.083609 | 0.083609 | 0.0 | 18.30 Comm | 0.018943 | 0.018943 | 0.018943 | 0.0 | 4.15 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.15 Other | | 0.04 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 370 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640488 -235.41453 -235.41453 -57.289773 -33.152147 -20.923429 -117.79374 -235.41453 0 1640500 -235.41468 -235.41468 -8.5233762 -2.6297423 -4.2049615 -18.735425 -235.41468 0 1640600 -235.41492 -235.41492 8.7488793 4.7018945 5.7951215 15.749622 -235.41492 0 1640700 -235.41499 -235.41499 -0.68387632 -0.91151788 -0.83605256 -0.30405851 -235.41499 0 1640800 -235.415 -235.415 -0.2732253 -0.10720728 -0.17003349 -0.54243511 -235.415 0 1640900 -235.415 -235.415 -0.049948943 -0.040521757 -0.05024883 -0.059076242 -235.415 0 1641000 -235.415 -235.415 -0.0077213281 -0.0081918937 -0.0034569809 -0.01151511 -235.415 0 1641100 -235.415 -235.415 -0.010854309 -0.0093584528 -0.012041321 -0.011163154 -235.415 0 1641200 -235.415 -235.415 -0.040135853 -0.029185781 -0.042803172 -0.048418606 -235.415 0 1641300 -235.415 -235.415 -6.4956041e-07 -5.0417848e-06 2.3722431e-06 7.208605e-07 -235.415 0 1641400 -235.415 -235.415 -1.1661185e-08 1.0166523e-08 -1.5613467e-08 -2.9536613e-08 -235.415 0 1641500 -235.415 -235.415 1.6521976e-08 2.0730672e-08 1.1665417e-08 1.7169839e-08 -235.415 0 1641506 -235.415 -235.415 -1.8469477e-09 -2.7651396e-09 -1.6192224e-09 -1.156481e-09 -235.415 0 Loop time of 0.432036 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 = -235.414528482 -235.415001464 -235.415001464 Force two-norm initial, final = 0.270355 7.51906e-12 Force max component initial, final = 0.252539 5.92758e-12 Final line search alpha, max atom move = 1 5.92758e-12 Iterations, force evaluations = 1018 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26339 | 0.26339 | 0.26339 | 0.0 | 60.97 Neigh | 0.093384 | 0.093384 | 0.093384 | 0.0 | 21.61 Comm | 0.022784 | 0.022784 | 0.022784 | 0.0 | 5.27 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.04 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.20 Other | | 0.05143 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 391 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641506 -235.38983 -235.38983 16.459668 -65.232648 43.951692 70.659959 -235.38983 0 1641600 -235.39011 -235.39011 0.24629188 0.71878608 0.57474821 -0.55465865 -235.39011 0 1641700 -235.39012 -235.39012 -0.044747998 -0.090045611 -0.00098622846 -0.043212153 -235.39012 0 1641800 -235.39012 -235.39012 -0.065701286 -0.057631438 -0.061427378 -0.078045043 -235.39012 0 1641900 -235.39012 -235.39012 0.034411346 0.10152735 -0.037372453 0.039079142 -235.39012 0 1642000 -235.39012 -235.39012 0.014739235 0.017342801 0.031338467 -0.0044635626 -235.39012 0 1642100 -235.39012 -235.39012 0.002987001 0.0051065481 0.0034527009 0.00040175407 -235.39012 0 1642136 -235.39012 -235.39012 0.00041487332 0.00027694368 0.0010186792 -5.1002868e-05 -235.39012 0 Loop time of 0.399823 on 1 procs for 630 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.389833594 -235.390115258 -235.390115258 Force two-norm initial, final = 0.229483 3.58212e-06 Force max component initial, final = 0.151474 2.18307e-06 Final line search alpha, max atom move = 1 2.18307e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27668 | 0.27668 | 0.27668 | 0.0 | 69.20 Neigh | 0.011413 | 0.011413 | 0.011413 | 0.0 | 2.85 Comm | 0.0099316 | 0.0099316 | 0.0099316 | 0.0 | 2.48 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.13 Other | | 0.1012 | | | 25.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642136 -235.35784 -235.35784 12.034454 -66.406406 25.617489 76.892278 -235.35784 0 1642200 -235.35818 -235.35818 -7.6309117 -10.373098 -8.8605358 -3.6591018 -235.35818 0 1642300 -235.35823 -235.35823 0.36969824 0.80404961 -0.18558192 0.49062703 -235.35823 0 1642400 -235.35824 -235.35824 -0.13858194 -0.11519851 -0.10807994 -0.19246739 -235.35824 0 1642500 -235.35824 -235.35824 0.11632493 0.14296201 -0.039323017 0.2453358 -235.35824 0 1642600 -235.35824 -235.35824 0.016697668 -0.066053363 0.036318021 0.079828347 -235.35824 0 1642700 -235.35824 -235.35824 0.00074356458 6.5152779e-05 0.0012208848 0.00094465615 -235.35824 0 Loop time of 0.510018 on 1 procs for 564 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.35784401 -235.358237021 -235.358237021 Force two-norm initial, final = 0.229011 5.53468e-06 Force max component initial, final = 0.164837 2.61678e-06 Final line search alpha, max atom move = 0.5 1.30839e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37173 | 0.37173 | 0.37173 | 0.0 | 72.89 Neigh | 0.06228 | 0.06228 | 0.06228 | 0.0 | 12.21 Comm | 0.012933 | 0.012933 | 0.012933 | 0.0 | 2.54 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.09 Other | | 0.06249 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 228 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642700 -235.32555 -235.32555 38.109266 -17.150655 5.3743013 126.10415 -235.32555 0 1642800 -235.32652 -235.32652 8.6163872 11.88543 10.124252 3.8394793 -235.32652 0 1642900 -235.32653 -235.32653 0.08237343 -0.012987973 0.078660578 0.18144769 -235.32653 0 1643000 -235.32653 -235.32653 0.0080440325 0.037406199 0.0031875664 -0.016461668 -235.32653 0 1643100 -235.32653 -235.32653 -2.2560655e-05 -3.5214822e-05 -3.4985803e-05 2.518661e-06 -235.32653 0 1643127 -235.32653 -235.32653 -1.4990115e-06 1.8961769e-07 -3.0499125e-06 -1.6367397e-06 -235.32653 0 Loop time of 0.356434 on 1 procs for 427 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.325547045 -235.326527692 -235.326527692 Force two-norm initial, final = 0.28173 1.1262e-07 Force max component initial, final = 0.270339 2.72168e-08 Final line search alpha, max atom move = 0.5 1.36084e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29451 | 0.29451 | 0.29451 | 0.0 | 82.63 Neigh | 0.013651 | 0.013651 | 0.013651 | 0.0 | 3.83 Comm | 0.0086815 | 0.0086815 | 0.0086815 | 0.0 | 2.44 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.04 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.13 Other | | 0.03899 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643127 -235.30379 -235.30379 91.705224 77.292899 3.993239 193.82953 -235.30379 0 1643200 -235.30621 -235.30621 -4.8318814 -13.85703 2.0666651 -2.7052792 -235.30621 0 1643300 -235.30626 -235.30626 0.27844369 0.11091494 0.20500652 0.51940962 -235.30626 0 1643400 -235.30627 -235.30627 0.57530581 0.54739798 0.89220731 0.28631214 -235.30627 0 1643500 -235.30627 -235.30627 0.0061704267 0.049442639 -0.020125399 -0.01080596 -235.30627 0 1643600 -235.30627 -235.30627 -0.0059253945 -0.01311596 0.0044032305 -0.0090634546 -235.30627 0 1643700 -235.30627 -235.30627 -0.00034197856 -0.00061102288 -0.00021265709 -0.0002022557 -235.30627 0 1643800 -235.30627 -235.30627 -0.00012199172 -9.158302e-05 -0.00015682621 -0.00011756593 -235.30627 0 1643900 -235.30627 -235.30627 -8.1465757e-07 -9.5217027e-07 -8.8543847e-07 -6.0636395e-07 -235.30627 0 1643943 -235.30627 -235.30627 3.5196405e-07 1.5851652e-06 9.8309199e-07 -1.512365e-06 -235.30627 0 Loop time of 0.349546 on 1 procs for 816 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30379265 -235.306266522 -235.306266522 Force two-norm initial, final = 0.458912 5.16034e-09 Force max component initial, final = 0.415561 3.39746e-09 Final line search alpha, max atom move = 1 3.39746e-09 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26835 | 0.26835 | 0.26835 | 0.0 | 76.77 Neigh | 0.027507 | 0.027507 | 0.027507 | 0.0 | 7.87 Comm | 0.013748 | 0.013748 | 0.013748 | 0.0 | 3.93 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.18 Other | | 0.03917 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 131 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 : 1643943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643943 -235.30078 -235.30078 69.355655 76.470491 -0.88169654 132.47817 -235.30078 0 1644000 -235.30154 -235.30154 -15.073375 -11.821848 -12.839915 -20.558362 -235.30154 0 1644100 -235.30167 -235.30167 -3.3314145 -7.4089196 -6.2373474 3.6520235 -235.30167 0 1644200 -235.30173 -235.30173 2.6624573 0.66244227 1.3705982 5.9543316 -235.30173 0 1644300 -235.30176 -235.30176 -0.036612493 1.3677968 -1.1146818 -0.36295245 -235.30176 0 1644400 -235.30176 -235.30176 0.23494634 0.29749576 0.172636 0.23470725 -235.30176 0 1644500 -235.30176 -235.30176 -0.041014016 -0.033962853 0.033709511 -0.1227887 -235.30176 0 1644600 -235.30176 -235.30176 0.071891189 0.10871842 0.014644676 0.092310476 -235.30176 0 1644700 -235.30176 -235.30176 0.002076422 0.0046131386 0.001740199 -0.00012407161 -235.30176 0 1644800 -235.30176 -235.30176 0.00071482021 0.00048090998 0.00031194661 0.001351604 -235.30176 0 1644889 -235.30176 -235.30176 -9.9835156e-07 -6.803837e-06 -1.0810566e-05 1.4619348e-05 -235.30176 0 Loop time of 0.474018 on 1 procs for 946 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.300775906 -235.301758671 -235.301758671 Force two-norm initial, final = 0.335249 4.27545e-08 Force max component initial, final = 0.284092 3.13473e-08 Final line search alpha, max atom move = 1 3.13473e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30434 | 0.30434 | 0.30434 | 0.0 | 64.21 Neigh | 0.09864 | 0.09864 | 0.09864 | 0.0 | 20.81 Comm | 0.022319 | 0.022319 | 0.022319 | 0.0 | 4.71 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.17 Other | | 0.04777 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 443 Dangerous builds = 393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644889 -235.30143 -235.30143 0.17783677 -3.0046985 -0.98842283 4.5266316 -235.30143 0 1644900 -235.30143 -235.30143 0.023845604 0.67398478 -0.29915524 -0.30329273 -235.30143 0 1645000 -235.30143 -235.30143 0.073558869 0.11465573 0.12111546 -0.015094583 -235.30143 0 1645100 -235.30143 -235.30143 0.0026477809 0.0015099259 0.0024539551 0.0039794618 -235.30143 0 1645200 -235.30143 -235.30143 2.0323827e-05 -1.9084667e-05 -2.7302989e-05 0.00010735914 -235.30143 0 1645234 -235.30143 -235.30143 0.00038144334 0.00049931485 0.00042336029 0.00022165488 -235.30143 0 Loop time of 0.114992 on 1 procs for 345 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301429239 -235.301430931 -235.301430931 Force two-norm initial, final = 0.0122085 1.48428e-06 Force max component initial, final = 0.0097084 1.07091e-06 Final line search alpha, max atom move = 1 1.07091e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089825 | 0.089825 | 0.089825 | 0.0 | 78.11 Neigh | 0.0027735 | 0.0027735 | 0.0027735 | 0.0 | 2.41 Comm | 0.0050449 | 0.0050449 | 0.0050449 | 0.0 | 4.39 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.06 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.24 Other | | 0.01701 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645234 -235.3026 -235.3026 -12.19013 -7.4857992 2.8988272 -31.983418 -235.3026 0 1645300 -235.30267 -235.30267 -0.024354823 -0.23083432 -0.068864097 0.22663395 -235.30267 0 1645400 -235.30267 -235.30267 0.050367737 0.017161823 0.073868664 0.060072723 -235.30267 0 1645500 -235.30267 -235.30267 0.06862845 0.14976903 0.1499318 -0.093815484 -235.30267 0 1645600 -235.30268 -235.30268 -0.32657594 -0.26607461 -0.31302936 -0.40062386 -235.30268 0 1645700 -235.30268 -235.30268 -0.0018080157 0.00099120535 -0.0021734461 -0.0042418064 -235.30268 0 1645800 -235.30268 -235.30268 -0.00049867801 -0.00081062877 -0.00024040085 -0.00044500442 -235.30268 0 1645832 -235.30268 -235.30268 -0.00011585942 4.8699259e-05 -0.00020175095 -0.00019452656 -235.30268 0 Loop time of 0.216607 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 = -235.30260139 -235.302675017 -235.302675017 Force two-norm initial, final = 0.0729852 1.08681e-06 Force max component initial, final = 0.0685958 4.32641e-07 Final line search alpha, max atom move = 1 4.32641e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15529 | 0.15529 | 0.15529 | 0.0 | 71.69 Neigh | 0.021491 | 0.021491 | 0.021491 | 0.0 | 9.92 Comm | 0.010244 | 0.010244 | 0.010244 | 0.0 | 4.73 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.04 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.23 Other | | 0.02899 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 90 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 : 1645832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645832 -235.31191 -235.31191 -87.179403 -92.200313 4.111857 -173.44975 -235.31191 0 1645900 -235.31336 -235.31336 -23.282862 -33.547402 -28.179785 -8.1213986 -235.31336 0 1646000 -235.31384 -235.31384 -5.5076774 4.6795811 -0.54711905 -20.655494 -235.31384 0 1646100 -235.31395 -235.31395 5.2961332 3.3122169 4.3564762 8.2197064 -235.31395 0 1646200 -235.31404 -235.31404 -17.04953 -26.382566 -21.001524 -3.7644995 -235.31404 0 1646300 -235.31411 -235.31411 2.797764 2.6372488 0.12593303 5.6301103 -235.31411 0 1646400 -235.31411 -235.31411 0.10829721 -0.12295017 0.37858856 0.06925323 -235.31411 0 1646500 -235.31411 -235.31411 0.060497941 -0.016979363 0.14069092 0.057782263 -235.31411 0 1646600 -235.31411 -235.31411 -0.0069939226 -0.0046753512 -0.014785112 -0.0015213049 -235.31411 0 1646700 -235.31411 -235.31411 -0.00074691132 -0.0011117503 -0.0010193368 -0.00010964682 -235.31411 0 1646800 -235.31411 -235.31411 -5.4961843e-06 -9.4068022e-06 -7.6955708e-06 6.1382024e-07 -235.31411 0 1646900 -235.31411 -235.31411 -2.9317528e-09 -2.5027276e-06 -3.5179987e-07 2.8457322e-06 -235.31411 0 1647000 -235.31411 -235.31411 -2.9589993e-07 -5.7506749e-07 -4.9854493e-07 1.8591262e-07 -235.31411 0 1647100 -235.31411 -235.31411 -5.0034281e-07 -6.0166283e-07 -5.1933972e-07 -3.8002588e-07 -235.31411 0 1647200 -235.31411 -235.31411 -5.1828785e-07 -2.7553451e-07 -3.9833905e-07 -8.8098998e-07 -235.31411 0 1647244 -235.31411 -235.31411 -1.860987e-08 -8.1176724e-09 -1.2117608e-08 -3.5594329e-08 -235.31411 0 Loop time of 0.683622 on 1 procs for 1412 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.311911283 -235.314113691 -235.314113691 Force two-norm initial, final = 0.431167 2.47221e-10 Force max component initial, final = 0.371992 7.63487e-11 Final line search alpha, max atom move = 0.5 3.81744e-11 Iterations, force evaluations = 1412 2821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4247 | 0.4247 | 0.4247 | 0.0 | 62.13 Neigh | 0.14983 | 0.14983 | 0.14983 | 0.0 | 21.92 Comm | 0.03379 | 0.03379 | 0.03379 | 0.0 | 4.94 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.04 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.18 Other | | 0.07376 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 678 Dangerous builds = 598 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647244 -235.33959 -235.33959 -72.269127 -44.200893 1.3544209 -173.96091 -235.33959 0 1647300 -235.34086 -235.34086 -26.053487 -35.738757 -30.222128 -12.199577 -235.34086 0 1647400 -235.34136 -235.34136 -5.7896074 -4.8001046 -5.2685477 -7.30017 -235.34136 0 1647500 -235.34148 -235.34148 -3.9087426 -1.353651 -1.7339489 -8.6386279 -235.34148 0 1647600 -235.34149 -235.34149 0.22843891 -0.63077927 1.1814008 0.13469515 -235.34149 0 1647700 -235.34149 -235.34149 0.16772539 0.15486118 0.19550505 0.15280996 -235.34149 0 1647800 -235.34149 -235.34149 -0.00040989028 -0.018861736 -0.024087392 0.041719457 -235.34149 0 1647900 -235.34149 -235.34149 0.010966364 -0.020812175 0.045483829 0.0082274375 -235.34149 0 1648000 -235.34149 -235.34149 -0.0021294106 -0.016292769 -0.0026781209 0.012582658 -235.34149 0 1648100 -235.34149 -235.34149 -8.7309803e-06 -0.00011266665 -4.0903005e-05 0.00012737671 -235.34149 0 1648200 -235.34149 -235.34149 -1.4643177e-05 -9.7947689e-05 -5.7451157e-05 0.00011146931 -235.34149 0 1648300 -235.34149 -235.34149 -1.6915955e-07 -1.2719081e-07 -1.7031011e-07 -2.0997774e-07 -235.34149 0 1648315 -235.34149 -235.34149 6.426384e-06 8.5638404e-06 3.1336975e-06 7.581614e-06 -235.34149 0 Loop time of 0.444199 on 1 procs for 1071 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 = -235.339593107 -235.341486618 -235.341486618 Force two-norm initial, final = 0.39612 2.65147e-08 Force max component initial, final = 0.373002 1.83641e-08 Final line search alpha, max atom move = 1 1.83641e-08 Iterations, force evaluations = 1071 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28594 | 0.28594 | 0.28594 | 0.0 | 64.37 Neigh | 0.079232 | 0.079232 | 0.079232 | 0.0 | 17.84 Comm | 0.022811 | 0.022811 | 0.022811 | 0.0 | 5.14 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.04 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.20 Other | | 0.05515 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 364 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648315 -235.3739 -235.3739 -22.8768 41.498599 -9.6238591 -100.50514 -235.3739 0 1648400 -235.37443 -235.37443 7.6257856 9.5409456 8.5326915 4.8037197 -235.37443 0 1648500 -235.3745 -235.3745 -0.78671076 -3.8111625 5.1007779 -3.6497478 -235.3745 0 1648600 -235.37451 -235.37451 -0.027314424 0.264927 -0.30469835 -0.042171914 -235.37451 0 1648700 -235.37451 -235.37451 -0.021591447 -0.02752062 -0.017937423 -0.019316298 -235.37451 0 1648800 -235.37451 -235.37451 0.0011679903 0.0011083498 0.0011657622 0.0012298589 -235.37451 0 1648900 -235.37451 -235.37451 2.2123726e-06 -1.8202089e-05 -2.9926284e-05 5.4765491e-05 -235.37451 0 1649000 -235.37451 -235.37451 -3.6950561e-06 -4.7904922e-06 -7.6057576e-06 1.3110816e-06 -235.37451 0 1649100 -235.37451 -235.37451 8.5235705e-08 5.7059408e-08 1.3700674e-07 6.1640965e-08 -235.37451 0 1649152 -235.37451 -235.37451 1.0590405e-09 1.1482225e-09 1.2695047e-10 1.9019485e-09 -235.37451 0 Loop time of 0.337405 on 1 procs for 837 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.373898901 -235.374509646 -235.374509646 Force two-norm initial, final = 0.240951 5.40145e-12 Force max component initial, final = 0.215466 4.07855e-12 Final line search alpha, max atom move = 1 4.07855e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2166 | 0.2166 | 0.2166 | 0.0 | 64.20 Neigh | 0.060171 | 0.060171 | 0.060171 | 0.0 | 17.83 Comm | 0.017921 | 0.017921 | 0.017921 | 0.0 | 5.31 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.21 Other | | 0.04184 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 285 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649152 -235.40321 -235.40321 -13.100099 66.302181 -36.541193 -69.061287 -235.40321 0 1649200 -235.40351 -235.40351 2.6070037 0.59299277 4.6945901 2.5334283 -235.40351 0 1649300 -235.40351 -235.40351 -0.272815 -0.26074676 -0.29942005 -0.25827819 -235.40351 0 1649400 -235.40351 -235.40351 -0.017296887 -0.025955705 0.00665777 -0.032592726 -235.40351 0 1649500 -235.40351 -235.40351 -0.0094800346 -0.01008339 -0.011613357 -0.0067433568 -235.40351 0 1649591 -235.40351 -235.40351 -3.8798819e-06 -1.3409264e-05 1.6410545e-05 -1.4640927e-05 -235.40351 0 Loop time of 0.146343 on 1 procs for 439 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.403209443 -235.403511298 -235.403511298 Force two-norm initial, final = 0.222915 1.46116e-07 Force max component initial, final = 0.148051 4.21334e-08 Final line search alpha, max atom move = 0.5 2.10667e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11086 | 0.11086 | 0.11086 | 0.0 | 75.75 Neigh | 0.007405 | 0.007405 | 0.007405 | 0.0 | 5.06 Comm | 0.006741 | 0.006741 | 0.006741 | 0.0 | 4.61 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.04 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.22 Other | | 0.02097 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1649591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649591 -235.4236 -235.4236 -30.054865 46.768814 -54.740286 -82.193123 -235.4236 0 1649600 -235.42381 -235.42381 -79.702995 -75.942143 -83.553628 -79.613214 -235.42381 0 1649700 -235.42393 -235.42393 -0.027608941 -0.055819322 -0.078227619 0.051220117 -235.42393 0 1649800 -235.42393 -235.42393 -0.0053701307 -0.0012146848 -0.029534935 0.014639228 -235.42393 0 1649900 -235.42393 -235.42393 -0.018374982 -0.015762146 -0.015745765 -0.023617036 -235.42393 0 1650000 -235.42393 -235.42393 2.4227763e-05 0.00029399691 -0.0008924887 0.00067117508 -235.42393 0 1650100 -235.42393 -235.42393 1.0588104e-05 2.4014604e-05 -1.3337709e-05 2.1087416e-05 -235.42393 0 1650200 -235.42393 -235.42393 4.764471e-07 4.6305054e-07 3.4725626e-07 6.1903451e-07 -235.42393 0 1650236 -235.42393 -235.42393 2.0365806e-08 -3.6716726e-08 7.9650765e-08 1.8163379e-08 -235.42393 0 Loop time of 0.216561 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.423598964 -235.423928808 -235.423928808 Force two-norm initial, final = 0.237245 1.97528e-10 Force max component initial, final = 0.1762 1.70796e-10 Final line search alpha, max atom move = 1 1.70796e-10 Iterations, force evaluations = 645 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16458 | 0.16458 | 0.16458 | 0.0 | 76.00 Neigh | 0.011054 | 0.011054 | 0.011054 | 0.0 | 5.10 Comm | 0.0098069 | 0.0098069 | 0.0098069 | 0.0 | 4.53 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.05 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.24 Other | | 0.0305 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 57 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 : 1650236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650236 -235.43508 -235.43508 -73.431978 -5.1098191 -77.556407 -137.62971 -235.43508 0 1650300 -235.4356 -235.4356 21.82746 15.786293 16.414999 33.281089 -235.4356 0 1650400 -235.43577 -235.43577 -8.7752923 -11.003638 -10.69927 -4.6229685 -235.43577 0 1650500 -235.43584 -235.43584 -1.5506972 -1.2136155 -1.2508738 -2.1876021 -235.43584 0 1650600 -235.43588 -235.43588 -0.10777488 -0.67278615 0.097627759 0.25183374 -235.43588 0 1650700 -235.43588 -235.43588 0.038589232 -0.024901143 -0.035048752 0.17571759 -235.43588 0 1650800 -235.43588 -235.43588 0.010196225 0.086809974 -0.018085481 -0.038135819 -235.43588 0 1650900 -235.43588 -235.43588 0.0065406448 0.0045551496 0.0058904512 0.0091763336 -235.43588 0 1651000 -235.43588 -235.43588 -0.0001995223 -0.00068483414 0.00025257046 -0.00016630321 -235.43588 0 1651100 -235.43588 -235.43588 -0.0018668999 -0.0019090143 -0.0029644027 -0.00072728284 -235.43588 0 1651200 -235.43588 -235.43588 -0.0013924673 -0.0012331763 -0.0017078921 -0.0012363334 -235.43588 0 1651231 -235.43588 -235.43588 0.00010022701 0.00047725307 -0.0003207597 0.00014418767 -235.43588 0 Loop time of 0.661167 on 1 procs for 995 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.435077903 -235.435883151 -235.435883151 Force two-norm initial, final = 0.343777 1.34949e-06 Force max component initial, final = 0.295027 1.02256e-06 Final line search alpha, max atom move = 1 1.02256e-06 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31776 | 0.31776 | 0.31776 | 0.0 | 48.06 Neigh | 0.23708 | 0.23708 | 0.23708 | 0.0 | 35.86 Comm | 0.038898 | 0.038898 | 0.038898 | 0.0 | 5.88 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.14 Other | | 0.0663 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 537 Dangerous builds = 515 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651231 -235.44098 -235.44098 -116.82034 -51.640912 -97.924531 -200.89558 -235.44098 0 1651300 -235.44277 -235.44277 -2.9415795 -7.6239593 -7.3486638 6.1478847 -235.44277 0 1651400 -235.44284 -235.44284 0.047377329 -0.077601579 -0.60590675 0.82564031 -235.44284 0 1651500 -235.44284 -235.44284 -0.35332077 -0.46466103 -0.25849924 -0.33680203 -235.44284 0 1651600 -235.44284 -235.44284 -0.10188596 -0.10336566 -0.11538216 -0.086910076 -235.44284 0 1651696 -235.44284 -235.44284 -0.0048797566 -0.0097289381 -0.0057237539 0.00081342228 -235.44284 0 Loop time of 0.254255 on 1 procs for 465 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.440979907 -235.442842523 -235.442842523 Force two-norm initial, final = 0.498766 2.44253e-05 Force max component initial, final = 0.43059 2.08429e-05 Final line search alpha, max atom move = 1 2.08429e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19305 | 0.19305 | 0.19305 | 0.0 | 75.93 Neigh | 0.029692 | 0.029692 | 0.029692 | 0.0 | 11.68 Comm | 0.008878 | 0.008878 | 0.008878 | 0.0 | 3.49 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.15 Other | | 0.02219 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 152 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 : 1651696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651696 -235.44493 -235.44493 -123.76715 -60.820727 -104.0698 -206.41092 -235.44493 0 1651700 -235.4451 -235.4451 4.5760549 -25.611313 -7.4449371 46.784415 -235.4451 0 1651800 -235.44678 -235.44678 0.83159877 0.65870417 1.2816398 0.55445233 -235.44678 0 1651900 -235.44681 -235.44681 0.61636635 0.64519734 -0.12212676 1.3260285 -235.44681 0 1652000 -235.44681 -235.44681 -0.1010669 0.070972772 -0.056582898 -0.31759057 -235.44681 0 1652100 -235.44681 -235.44681 -0.0020897723 -0.0025029105 -0.0028496968 -0.00091670973 -235.44681 0 1652200 -235.44681 -235.44681 0.00031102288 0.00015971502 -4.5936073e-05 0.00081928971 -235.44681 0 1652300 -235.44681 -235.44681 1.2473397e-06 4.2578012e-06 9.7421128e-07 -1.4899933e-06 -235.44681 0 1652400 -235.44681 -235.44681 -1.9131442e-07 -3.1029324e-06 2.1708285e-06 3.5816064e-07 -235.44681 0 1652403 -235.44681 -235.44681 -7.8044723e-08 1.227894e-08 -1.4110644e-07 -1.0530667e-07 -235.44681 0 Loop time of 0.579785 on 1 procs for 707 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.444928474 -235.446810297 -235.446810297 Force two-norm initial, final = 0.519463 1.46596e-09 Force max component initial, final = 0.442316 4.21375e-10 Final line search alpha, max atom move = 0.5 2.10688e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45671 | 0.45671 | 0.45671 | 0.0 | 78.77 Neigh | 0.058223 | 0.058223 | 0.058223 | 0.0 | 10.04 Comm | 0.01385 | 0.01385 | 0.01385 | 0.0 | 2.39 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.12 Other | | 0.0502 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 134 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 : 1652403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652403 -235.44062 -235.44062 -69.148038 -23.477067 -96.014118 -87.952929 -235.44062 0 1652500 -235.44085 -235.44085 2.9958078 3.139365 3.5876673 2.2603909 -235.44085 0 1652600 -235.44086 -235.44086 -0.047783513 0.07370972 0.010459984 -0.22752024 -235.44086 0 1652700 -235.44086 -235.44086 -0.0062077392 -0.014159336 0.0097313397 -0.014195221 -235.44086 0 1652800 -235.44086 -235.44086 -7.9627207e-05 0.00083369163 -0.00096836704 -0.00010420621 -235.44086 0 1652900 -235.44086 -235.44086 -4.5126367e-06 -6.1321065e-06 -2.0991232e-06 -5.3066806e-06 -235.44086 0 1653000 -235.44086 -235.44086 -7.1975494e-08 -1.3333502e-07 -8.9675819e-08 7.0843593e-09 -235.44086 0 1653059 -235.44086 -235.44086 -1.1371942e-08 1.0008571e-07 -1.425423e-07 8.3407672e-09 -235.44086 0 Loop time of 0.233727 on 1 procs for 656 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.440617348 -235.440855161 -235.440855161 Force two-norm initial, final = 0.284877 3.74749e-10 Force max component initial, final = 0.205702 3.05448e-10 Final line search alpha, max atom move = 1 3.05448e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17532 | 0.17532 | 0.17532 | 0.0 | 75.01 Neigh | 0.013749 | 0.013749 | 0.013749 | 0.0 | 5.88 Comm | 0.010565 | 0.010565 | 0.010565 | 0.0 | 4.52 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.23 Other | | 0.03345 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1653059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653059 -235.41821 -235.41821 -1.1139861 8.3093631 -71.350427 59.699106 -235.41821 0 1653100 -235.41857 -235.41857 3.0103908 2.7312027 2.6045007 3.6954692 -235.41857 0 1653200 -235.41858 -235.41858 -0.38686714 -0.41138727 -0.42714683 -0.32206733 -235.41858 0 1653300 -235.41858 -235.41858 -0.19711665 -0.34162336 -0.12429031 -0.12543629 -235.41858 0 1653400 -235.41858 -235.41858 -0.12650154 -0.14622334 -0.10920954 -0.12407174 -235.41858 0 1653500 -235.41858 -235.41858 0.00023281327 -0.00080965498 0.00035575518 0.0011523396 -235.41858 0 1653600 -235.41858 -235.41858 7.3748721e-06 1.1026749e-05 -2.8284033e-06 1.3926271e-05 -235.41858 0 1653626 -235.41858 -235.41858 0.00012371187 0.00012150206 0.00016208801 8.7545526e-05 -235.41858 0 Loop time of 0.413234 on 1 procs for 567 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.418211116 -235.418579848 -235.418579848 Force two-norm initial, final = 0.204807 4.73091e-07 Force max component initial, final = 0.152842 3.47349e-07 Final line search alpha, max atom move = 1 3.47349e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34577 | 0.34577 | 0.34577 | 0.0 | 83.67 Neigh | 0.0087416 | 0.0087416 | 0.0087416 | 0.0 | 2.12 Comm | 0.0093081 | 0.0093081 | 0.0093081 | 0.0 | 2.25 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.04881 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1653626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653626 -235.37962 -235.37962 82.077985 45.488361 -22.480093 223.22569 -235.37962 0 1653700 -235.38219 -235.38219 17.374684 15.390434 12.924394 23.809225 -235.38219 0 1653800 -235.38229 -235.38229 -6.545758 -8.0796135 -10.435457 -1.1222036 -235.38229 0 1653900 -235.38245 -235.38245 -12.559341 -12.202266 -20.80656 -4.6691985 -235.38245 0 1654000 -235.38247 -235.38247 0.462845 1.5336148 -0.30090692 0.15582711 -235.38247 0 1654100 -235.38247 -235.38247 0.12741553 0.063384304 0.17021893 0.14864337 -235.38247 0 1654200 -235.38247 -235.38247 0.14117549 0.07657992 0.15247417 0.19447238 -235.38247 0 1654296 -235.38247 -235.38247 0.011644828 0.0093076925 0.017203681 0.0084231119 -235.38247 0 Loop time of 0.414637 on 1 procs for 670 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.379624943 -235.382472844 -235.382472844 Force two-norm initial, final = 0.504238 4.9353e-05 Force max component initial, final = 0.478162 3.68708e-05 Final line search alpha, max atom move = 1 3.68708e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20495 | 0.20495 | 0.20495 | 0.0 | 49.43 Neigh | 0.15665 | 0.15665 | 0.15665 | 0.0 | 37.78 Comm | 0.018107 | 0.018107 | 0.018107 | 0.0 | 4.37 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.13 Other | | 0.03427 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 436 Dangerous builds = 377 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654296 -235.33687 -235.33687 176.51477 93.406515 64.55 371.58781 -235.33687 0 1654300 -235.33774 -235.33774 -4.5039393 73.072501 77.016761 -163.60108 -235.33774 0 1654400 -235.34268 -235.34268 14.247801 12.52618 10.529706 19.687517 -235.34268 0 1654500 -235.34329 -235.34329 -0.39141776 0.11117995 1.374997 -2.6604302 -235.34329 0 1654600 -235.34337 -235.34337 0.13174807 0.30181706 0.063545442 0.029881719 -235.34337 0 1654700 -235.34337 -235.34337 -0.029947824 -0.13858894 0.086160003 -0.037414532 -235.34337 0 1654800 -235.34337 -235.34337 0.11097287 0.084916801 0.14157544 0.10642637 -235.34337 0 1654900 -235.34337 -235.34337 -0.12586143 -0.23501119 -0.048395487 -0.094177603 -235.34337 0 1655000 -235.34337 -235.34337 -0.010886128 0.10725556 -0.024665637 -0.11524831 -235.34337 0 1655100 -235.34337 -235.34337 -0.00071664505 -0.0098180393 -0.004170157 0.011838261 -235.34337 0 1655145 -235.34337 -235.34337 0.0039276047 0.0042046081 0.0033562734 0.0042219327 -235.34337 0 Loop time of 0.400306 on 1 procs for 849 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.336866742 -235.343366789 -235.343366789 Force two-norm initial, final = 0.849271 1.46914e-05 Force max component initial, final = 0.796081 9.04155e-06 Final line search alpha, max atom move = 1 9.04155e-06 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22645 | 0.22645 | 0.22645 | 0.0 | 56.57 Neigh | 0.082561 | 0.082561 | 0.082561 | 0.0 | 20.62 Comm | 0.01973 | 0.01973 | 0.01973 | 0.0 | 4.93 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.04 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.18 Other | | 0.0707 | | | 17.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 366 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655145 -235.3016 -235.3016 225.28933 103.30662 144.01642 428.54493 -235.3016 0 1655200 -235.30829 -235.30829 -1.5123975 1.9571587 4.1448685 -10.63922 -235.30829 0 1655300 -235.30863 -235.30863 2.313531 1.9825066 2.3628822 2.5952041 -235.30863 0 1655400 -235.30871 -235.30871 -0.074618467 -0.065777004 -0.14361518 -0.01446322 -235.30871 0 1655500 -235.30871 -235.30871 -0.053879231 -0.27955076 -0.21544487 0.33335794 -235.30871 0 1655600 -235.30871 -235.30871 0.0087897261 -0.0051705202 -0.0050069777 0.036546676 -235.30871 0 1655700 -235.30871 -235.30871 0.021136096 0.011417239 0.016973531 0.035017519 -235.30871 0 1655800 -235.30871 -235.30871 0.051867429 0.095779558 0.053630595 0.0061921349 -235.30871 0 1655900 -235.30871 -235.30871 0.0035868802 0.001746058 0.017204976 -0.0081903939 -235.30871 0 1656000 -235.30871 -235.30871 -5.5989449e-05 -4.0915315e-05 -0.00017412064 4.7067607e-05 -235.30871 0 1656100 -235.30871 -235.30871 -2.2750506e-05 -2.3301798e-05 -3.334213e-05 -1.1607591e-05 -235.30871 0 1656200 -235.30871 -235.30871 -3.8487632e-09 3.6408809e-07 1.3736251e-07 -5.1299688e-07 -235.30871 0 1656300 -235.30871 -235.30871 5.8653813e-09 1.5274561e-10 -1.60905e-08 3.3533898e-08 -235.30871 0 1656330 -235.30871 -235.30871 4.0738418e-10 -1.1397779e-09 3.4428111e-11 2.3275023e-09 -235.30871 0 Loop time of 0.668442 on 1 procs for 1185 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.301596836 -235.308709234 -235.308709234 Force two-norm initial, final = 1.0088 6.04322e-12 Force max component initial, final = 0.91849 4.98715e-12 Final line search alpha, max atom move = 1 4.98715e-12 Iterations, force evaluations = 1185 2369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40598 | 0.40598 | 0.40598 | 0.0 | 60.74 Neigh | 0.10158 | 0.10158 | 0.10158 | 0.0 | 15.20 Comm | 0.054457 | 0.054457 | 0.054457 | 0.0 | 8.15 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.013112 | 0.013112 | 0.013112 | 0.0 | 1.96 Other | | 0.09311 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 244 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656330 -235.2729 -235.2729 240.20973 117.02451 175.36757 428.23712 -235.2729 0 1656400 -235.2785 -235.2785 -5.9696988 -6.9606167 -7.3821235 -3.5663563 -235.2785 0 1656500 -235.27866 -235.27866 -2.1277987 -1.7309847 -1.5933471 -3.0590642 -235.27866 0 1656600 -235.27874 -235.27874 -0.054668148 -0.065135432 -0.11221173 0.013342721 -235.27874 0 1656700 -235.27874 -235.27874 -0.25946532 -0.61611043 -0.05138337 -0.11090215 -235.27874 0 1656800 -235.27874 -235.27874 -0.27349489 -0.45615872 -0.082128442 -0.28219752 -235.27874 0 1656900 -235.27874 -235.27874 -0.02033996 -0.0098966016 0.037933534 -0.089056812 -235.27874 0 1657000 -235.27874 -235.27874 -0.044407316 0.020742872 -0.082557161 -0.07140766 -235.27874 0 1657100 -235.27874 -235.27874 0.023634984 0.018187751 0.032169283 0.020547918 -235.27874 0 1657200 -235.27874 -235.27874 0.025182149 0.017477745 0.043397723 0.01467098 -235.27874 0 1657300 -235.27874 -235.27874 0.0032774449 0.0052067752 0.0023951404 0.0022304193 -235.27874 0 1657400 -235.27874 -235.27874 1.7344085e-05 7.3766667e-05 -0.00015460181 0.0001328674 -235.27874 0 1657500 -235.27874 -235.27874 -0.0024680203 -0.0032974057 -0.0035031853 -0.0006034698 -235.27874 0 1657549 -235.27874 -235.27874 4.1092081e-05 0.00073778422 0.0010101836 -0.0016246916 -235.27874 0 Loop time of 0.487288 on 1 procs for 1219 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.272895822 -235.278740925 -235.278740925 Force two-norm initial, final = 1.03605 4.61946e-06 Force max component initial, final = 0.918293 3.48333e-06 Final line search alpha, max atom move = 1 3.48333e-06 Iterations, force evaluations = 1219 2437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33161 | 0.33161 | 0.33161 | 0.0 | 68.05 Neigh | 0.067411 | 0.067411 | 0.067411 | 0.0 | 13.83 Comm | 0.024012 | 0.024012 | 0.024012 | 0.0 | 4.93 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.04 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.23 Other | | 0.06293 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 308 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657549 -235.24546 -235.24546 204.14003 99.908982 151.86966 360.64145 -235.24546 0 1657600 -235.24848 -235.24848 3.1517294 1.2698999 2.1594259 6.0258625 -235.24848 0 1657700 -235.24856 -235.24856 0.78663007 0.3928348 3.1145437 -1.1474883 -235.24856 0 1657800 -235.24858 -235.24858 0.052546439 0.56397747 -0.83073307 0.42439492 -235.24858 0 1657900 -235.24858 -235.24858 0.096505663 0.033974814 0.14605772 0.10948445 -235.24858 0 1658000 -235.24858 -235.24858 0.0067917335 0.02409659 0.0025518806 -0.0062732705 -235.24858 0 1658100 -235.24858 -235.24858 0.016905259 -0.011739848 0.027416555 0.035039069 -235.24858 0 1658200 -235.24858 -235.24858 0.001432239 -0.0035666968 0.0038768927 0.003986521 -235.24858 0 1658300 -235.24858 -235.24858 0.0063765113 0.0059794953 0.0051234791 0.0080265595 -235.24858 0 1658374 -235.24858 -235.24858 0.00043855924 0.00041238935 0.00042886674 0.00047442162 -235.24858 0 Loop time of 0.321703 on 1 procs for 825 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 = -235.245461535 -235.248583641 -235.248583641 Force two-norm initial, final = 0.874684 1.67252e-06 Force max component initial, final = 0.773705 1.01763e-06 Final line search alpha, max atom move = 1 1.01763e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22518 | 0.22518 | 0.22518 | 0.0 | 70.00 Neigh | 0.037167 | 0.037167 | 0.037167 | 0.0 | 11.55 Comm | 0.015454 | 0.015454 | 0.015454 | 0.0 | 4.80 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.04 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.22 Other | | 0.04308 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 194 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 : 1658374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658374 -235.21386 -235.21386 227.74469 115.44187 166.05895 401.73324 -235.21386 0 1658400 -235.21726 -235.21726 12.543559 7.3580059 5.9796908 24.29298 -235.21726 0 1658500 -235.21738 -235.21738 -11.196709 -15.11543 -15.054473 -3.4202251 -235.21738 0 1658600 -235.21745 -235.21745 -2.5263758 0.86404955 0.76223701 -9.2054138 -235.21745 0 1658700 -235.2175 -235.2175 6.1602614 4.3000101 4.3699593 9.8108148 -235.2175 0 1658800 -235.21774 -235.21774 -5.3018496 -14.130458 -12.67457 10.89948 -235.21774 0 1658900 -235.21778 -235.21778 -0.099289742 -0.2535329 -0.36324439 0.31890807 -235.21778 0 1659000 -235.21778 -235.21778 0.0074127822 0.094496076 -0.16210035 0.08984262 -235.21778 0 1659100 -235.21778 -235.21778 0.27961032 0.41790208 0.57794757 -0.15701869 -235.21778 0 1659200 -235.21778 -235.21778 0.012855894 -0.039652549 0.063736751 0.014483481 -235.21778 0 1659300 -235.21778 -235.21778 0.0097803227 0.0071082053 0.031572069 -0.0093393057 -235.21778 0 1659400 -235.21778 -235.21778 0.011628727 0.022916481 0.003152259 0.0088174407 -235.21778 0 1659500 -235.21778 -235.21778 0.01062744 0.011984345 0.0086909145 0.011207059 -235.21778 0 1659600 -235.21778 -235.21778 9.4894956e-05 0.00020127016 6.0386034e-05 2.3028677e-05 -235.21778 0 1659700 -235.21778 -235.21778 3.6253452e-06 9.3622858e-06 2.7986698e-06 -1.28492e-06 -235.21778 0 1659749 -235.21778 -235.21778 -4.2004439e-06 3.8262872e-05 -2.9789513e-05 -2.1074691e-05 -235.21778 0 Loop time of 0.732448 on 1 procs for 1375 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.213859362 -235.217783143 -235.217783143 Force two-norm initial, final = 0.974161 1.15069e-07 Force max component initial, final = 0.862152 8.21688e-08 Final line search alpha, max atom move = 1 8.21688e-08 Iterations, force evaluations = 1375 2749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41665 | 0.41665 | 0.41665 | 0.0 | 56.88 Neigh | 0.20672 | 0.20672 | 0.20672 | 0.0 | 28.22 Comm | 0.034094 | 0.034094 | 0.034094 | 0.0 | 4.65 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.15 Other | | 0.07362 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 805 Dangerous builds = 767 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659749 -235.19006 -235.19006 298.7373 191.9525 205.7643 498.49511 -235.19006 0 1659800 -235.19596 -235.19596 11.900886 6.874865 7.2269358 21.600858 -235.19596 0 1659900 -235.19614 -235.19614 -9.3207566 -12.686483 -12.517959 -2.7578278 -235.19614 0 1660000 -235.19625 -235.19625 -4.2266289 -1.0657731 -1.308955 -10.305158 -235.19625 0 1660100 -235.19633 -235.19633 7.0388435 5.0915358 5.25601 10.768985 -235.19633 0 1660200 -235.19668 -235.19668 1.095273 1.5487753 1.502812 0.2342318 -235.19668 0 1660300 -235.19675 -235.19675 2.8570756 2.3341848 2.8407862 3.3962557 -235.19675 0 1660400 -235.19675 -235.19675 -0.16813204 0.029485849 -0.31855803 -0.21532395 -235.19675 0 1660500 -235.19675 -235.19675 -0.11564503 -0.056133615 -0.15319855 -0.13760294 -235.19675 0 1660600 -235.19675 -235.19675 -0.0087041152 -0.0050705009 -0.008457396 -0.012584449 -235.19675 0 1660700 -235.19675 -235.19675 -0.016087962 -0.012518405 -0.019697068 -0.016048412 -235.19675 0 1660800 -235.19675 -235.19675 -0.020557716 -0.044636926 -0.0059051884 -0.011131034 -235.19675 0 1660900 -235.19675 -235.19675 0.015505841 0.01490141 0.029885246 0.001730866 -235.19675 0 1661000 -235.19675 -235.19675 0.010115032 0.0082735998 0.012581217 0.0094902792 -235.19675 0 1661100 -235.19675 -235.19675 0.00067401085 0.0056722818 -0.0052765537 0.0016263044 -235.19675 0 1661121 -235.19675 -235.19675 -0.0048792676 -0.005519318 -0.012186083 0.003067598 -235.19675 0 Loop time of 0.662279 on 1 procs for 1372 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 = -235.190061905 -235.196747752 -235.196747752 Force two-norm initial, final = 1.24042 3.13955e-05 Force max component initial, final = 1.07021 2.61784e-05 Final line search alpha, max atom move = 1 2.61784e-05 Iterations, force evaluations = 1372 2743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36242 | 0.36242 | 0.36242 | 0.0 | 54.72 Neigh | 0.19043 | 0.19043 | 0.19043 | 0.0 | 28.75 Comm | 0.037097 | 0.037097 | 0.037097 | 0.0 | 5.60 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.04 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.18 Other | | 0.07091 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 851 Dangerous builds = 817 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661121 -235.18664 -235.18664 324.21852 242.00465 222.88642 507.7645 -235.18664 0 1661200 -235.19231 -235.19231 -5.7596125 -15.165945 -15.138278 13.025386 -235.19231 0 1661300 -235.1927 -235.1927 -0.59965183 -0.77016599 -0.76364804 -0.26514145 -235.1927 0 1661400 -235.19271 -235.19271 -0.2927798 -0.44850531 -0.091664498 -0.3381696 -235.19271 0 1661500 -235.19271 -235.19271 0.01680189 0.0033939284 0.00055749148 0.046454251 -235.19271 0 1661600 -235.19271 -235.19271 -0.045483575 -0.011743619 -0.098422282 -0.026284823 -235.19271 0 1661700 -235.19271 -235.19271 0.004237066 0.011402891 -0.010760171 0.012068478 -235.19271 0 1661800 -235.19271 -235.19271 -0.023116496 -0.022927852 -0.033371295 -0.013050342 -235.19271 0 1661900 -235.19271 -235.19271 -0.0019103716 -0.0022284985 -0.0015292782 -0.0019733382 -235.19271 0 1662000 -235.19271 -235.19271 1.5952046e-05 6.8895698e-05 -2.5916578e-05 4.8770174e-06 -235.19271 0 1662100 -235.19271 -235.19271 7.7409558e-06 1.015443e-05 9.003838e-07 1.2168053e-05 -235.19271 0 1662171 -235.19271 -235.19271 4.3846219e-07 -1.437621e-06 8.2088727e-07 1.9321203e-06 -235.19271 0 Loop time of 0.498209 on 1 procs for 1050 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186635142 -235.192712032 -235.192712032 Force two-norm initial, final = 1.31012 6.24049e-09 Force max component initial, final = 1.09065 4.14968e-09 Final line search alpha, max atom move = 1 4.14968e-09 Iterations, force evaluations = 1050 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35903 | 0.35903 | 0.35903 | 0.0 | 72.06 Neigh | 0.062824 | 0.062824 | 0.062824 | 0.0 | 12.61 Comm | 0.020999 | 0.020999 | 0.020999 | 0.0 | 4.21 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.04 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.19 Other | | 0.05424 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 271 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662171 -235.19325 -235.19325 244.60529 187.80248 200.99161 345.02179 -235.19325 0 1662200 -235.19424 -235.19424 -56.159156 -78.252239 -78.568995 -11.656233 -235.19424 0 1662300 -235.1951 -235.1951 -7.0937766 -3.6722399 -11.983514 -5.6255754 -235.1951 0 1662400 -235.19512 -235.19512 -0.37209364 -0.24250262 -0.52990412 -0.34387417 -235.19512 0 1662500 -235.19512 -235.19512 -0.12980842 -0.14604886 -0.11228402 -0.13109239 -235.19512 0 1662600 -235.19512 -235.19512 0.0019503372 -0.001626984 -0.0034717933 0.010949789 -235.19512 0 1662672 -235.19512 -235.19512 0.011299558 0.022784765 0.0027228027 0.0083911068 -235.19512 0 Loop time of 0.239887 on 1 procs for 501 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193248779 -235.195120044 -235.195120044 Force two-norm initial, final = 0.952452 5.30413e-05 Force max component initial, final = 0.74143 4.89799e-05 Final line search alpha, max atom move = 1 4.89799e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15493 | 0.15493 | 0.15493 | 0.0 | 64.58 Neigh | 0.045881 | 0.045881 | 0.045881 | 0.0 | 19.13 Comm | 0.011074 | 0.011074 | 0.011074 | 0.0 | 4.62 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.04 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.19 Other | | 0.02747 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 180 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662672 -235.19647 -235.19647 220.76513 175.99638 182.48216 303.81684 -235.19647 0 1662700 -235.19756 -235.19756 -6.668325 -3.2934828 -3.3048807 -13.406612 -235.19756 0 1662800 -235.19782 -235.19782 -5.3172938 -5.462472 -1.3904165 -9.098993 -235.19782 0 1662900 -235.19784 -235.19784 0.74720396 1.3668477 0.20237329 0.67239086 -235.19784 0 1663000 -235.19784 -235.19784 -0.0058354322 -0.0064024769 0.0031059479 -0.014209768 -235.19784 0 1663100 -235.19784 -235.19784 -0.0011537224 -0.0006086296 -0.0062322628 0.0033797254 -235.19784 0 1663200 -235.19784 -235.19784 -0.0019553257 -0.0059785815 -0.01456272 0.014675324 -235.19784 0 1663293 -235.19784 -235.19784 0.0018425997 0.0047089343 -0.0010253097 0.0018441744 -235.19784 0 Loop time of 0.247321 on 1 procs for 621 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196472775 -235.197836144 -235.197836144 Force two-norm initial, final = 0.854122 1.14108e-05 Force max component initial, final = 0.653097 1.01253e-05 Final line search alpha, max atom move = 1 1.01253e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16 | 0.16 | 0.16 | 0.0 | 64.69 Neigh | 0.043497 | 0.043497 | 0.043497 | 0.0 | 17.59 Comm | 0.012575 | 0.012575 | 0.012575 | 0.0 | 5.08 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.22 Other | | 0.03061 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 177 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 : 1663293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663293 -235.19925 -235.19925 175.96156 143.8863 143.88684 240.11153 -235.19925 0 1663300 -235.19949 -235.19949 45.718373 16.182411 16.838474 104.13424 -235.19949 0 1663400 -235.20003 -235.20003 7.5073303 14.917744 14.799436 -7.195189 -235.20003 0 1663500 -235.20008 -235.20008 -1.0782713 -0.84047757 -0.49878188 -1.8955545 -235.20008 0 1663600 -235.20008 -235.20008 0.41613569 0.017965285 1.1330387 0.097403073 -235.20008 0 1663700 -235.20008 -235.20008 -0.015733386 -0.00048263171 -0.030814036 -0.015903489 -235.20008 0 1663800 -235.20008 -235.20008 0.013020802 -0.010365296 -0.0043022801 0.053729983 -235.20008 0 1663900 -235.20008 -235.20008 0.00079122223 0.0073349933 0.0014006729 -0.0063619995 -235.20008 0 1664000 -235.20008 -235.20008 -0.023420304 -0.035687385 0.0020318179 -0.036605344 -235.20008 0 1664011 -235.20008 -235.20008 0.025844721 0.026500372 0.023593292 0.027440497 -235.20008 0 Loop time of 0.432844 on 1 procs for 718 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199246874 -235.200082063 -235.200082063 Force two-norm initial, final = 0.679549 9.67356e-05 Force max component initial, final = 0.516304 5.90101e-05 Final line search alpha, max atom move = 1 5.90101e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26555 | 0.26555 | 0.26555 | 0.0 | 61.35 Neigh | 0.086425 | 0.086425 | 0.086425 | 0.0 | 19.97 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 3.45 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.14 Other | | 0.06516 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 286 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664011 -235.20116 -235.20116 112.03762 91.139835 92.399967 152.57306 -235.20116 0 1664100 -235.20148 -235.20148 -0.25183172 -0.43453808 -3.0592513 2.7382942 -235.20148 0 1664200 -235.20148 -235.20148 -0.085084446 -0.0045813273 -0.057619392 -0.19305262 -235.20148 0 1664300 -235.20148 -235.20148 -0.052531946 -0.029621439 -0.090423647 -0.037550752 -235.20148 0 1664400 -235.20148 -235.20148 -2.9963041e-05 -0.0011705022 0.0001618435 0.00091876954 -235.20148 0 1664416 -235.20148 -235.20148 0.0002109381 0.0003456053 0.00028383192 3.377081e-06 -235.20148 0 Loop time of 0.151177 on 1 procs for 405 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 = -235.201160119 -235.201482905 -235.201482905 Force two-norm initial, final = 0.432513 1.15838e-06 Force max component initial, final = 0.328149 7.43405e-07 Final line search alpha, max atom move = 1 7.43405e-07 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10491 | 0.10491 | 0.10491 | 0.0 | 69.39 Neigh | 0.018976 | 0.018976 | 0.018976 | 0.0 | 12.55 Comm | 0.0072162 | 0.0072162 | 0.0072162 | 0.0 | 4.77 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.06 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.23 Other | | 0.01965 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 98 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664416 -235.20191 -235.20191 43.564892 34.722929 36.110981 59.860766 -235.20191 0 1664500 -235.20196 -235.20196 -0.0082390789 -0.15752693 -0.073652806 0.2064625 -235.20196 0 1664600 -235.20196 -235.20196 0.010228497 -0.051575374 0.053026309 0.029234555 -235.20196 0 1664700 -235.20196 -235.20196 -0.0001578594 0.027602042 -0.038090591 0.010014971 -235.20196 0 1664800 -235.20196 -235.20196 -0.02098413 -0.01908767 -0.020917018 -0.022947702 -235.20196 0 1664900 -235.20196 -235.20196 -0.00056320734 -0.0012123219 0.00060366393 -0.0010809641 -235.20196 0 1665000 -235.20196 -235.20196 -0.00097353565 -0.0011756585 -0.0004566918 -0.0012882566 -235.20196 0 1665100 -235.20196 -235.20196 -0.0033020946 -0.0019532627 -0.0039643672 -0.0039886538 -235.20196 0 1665189 -235.20196 -235.20196 9.1347163e-07 6.7884954e-07 9.7309664e-07 1.0884687e-06 -235.20196 0 Loop time of 0.255754 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.201909573 -235.201957659 -235.201957659 Force two-norm initial, final = 0.168558 7.01364e-09 Force max component initial, final = 0.128765 2.34142e-09 Final line search alpha, max atom move = 0.5 1.17071e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19757 | 0.19757 | 0.19757 | 0.0 | 77.25 Neigh | 0.0094719 | 0.0094719 | 0.0094719 | 0.0 | 3.70 Comm | 0.011538 | 0.011538 | 0.011538 | 0.0 | 4.51 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.23 Other | | 0.03647 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 46 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 : 1665189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665189 -235.2018 -235.2018 -16.286082 -13.008021 -13.369813 -22.480412 -235.2018 0 1665200 -235.2018 -235.2018 -1.8089914 -2.1488444 -2.1881391 -1.0899907 -235.2018 0 1665300 -235.2018 -235.2018 0.43405736 0.53978756 0.3624089 0.39997561 -235.2018 0 1665400 -235.2018 -235.2018 -0.10725494 -0.13675923 -0.11646542 -0.068540172 -235.2018 0 1665500 -235.2018 -235.2018 -0.013442273 -0.018273865 0.004971829 -0.027024783 -235.2018 0 1665600 -235.2018 -235.2018 -0.00089595657 -0.0023942187 0.001277058 -0.001570709 -235.2018 0 1665670 -235.2018 -235.2018 -8.3587467e-06 -1.7570615e-05 -2.0693264e-06 -5.4362986e-06 -235.2018 0 Loop time of 0.224581 on 1 procs for 481 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201797663 -235.201804526 -235.201804526 Force two-norm initial, final = 0.0630948 3.19414e-07 Force max component initial, final = 0.0483596 1.07126e-07 Final line search alpha, max atom move = 1 1.07126e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1727 | 0.1727 | 0.1727 | 0.0 | 76.90 Neigh | 0.0043645 | 0.0043645 | 0.0043645 | 0.0 | 1.94 Comm | 0.0070667 | 0.0070667 | 0.0070667 | 0.0 | 3.15 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.19 Other | | 0.03993 | | | 17.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665670 -235.20066 -235.20066 -81.569177 -66.472994 -68.118 -110.11654 -235.20066 0 1665700 -235.2008 -235.2008 -0.0091487832 -0.48982472 -0.47635081 0.93872918 -235.2008 0 1665800 -235.20082 -235.20082 -0.35344912 -0.2206833 -0.15987812 -0.67978594 -235.20082 0 1665900 -235.20082 -235.20082 -0.0095958202 0.0081896624 0.009252094 -0.046229217 -235.20082 0 1666000 -235.20082 -235.20082 -0.0018963539 -0.0061269418 -0.0040206363 0.0044585164 -235.20082 0 1666092 -235.20082 -235.20082 1.4261136e-05 2.1572515e-05 7.003947e-06 1.4206947e-05 -235.20082 0 Loop time of 0.342609 on 1 procs for 422 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200661345 -235.200823118 -235.200823118 Force two-norm initial, final = 0.314235 3.49047e-07 Force max component initial, final = 0.236877 8.0331e-08 Final line search alpha, max atom move = 1 8.0331e-08 Iterations, force evaluations = 422 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26687 | 0.26687 | 0.26687 | 0.0 | 77.89 Neigh | 0.019134 | 0.019134 | 0.019134 | 0.0 | 5.58 Comm | 0.020683 | 0.020683 | 0.020683 | 0.0 | 6.04 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.12 Other | | 0.03546 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 86 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 : 1666092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666092 -235.19837 -235.19837 -153.08063 -127.57972 -127.1756 -204.48657 -235.19837 0 1666100 -235.19881 -235.19881 0.22452974 -9.0008048 -8.600147 18.274541 -235.19881 0 1666200 -235.19894 -235.19894 0.78868556 0.041526643 2.1763627 0.14816732 -235.19894 0 1666300 -235.19895 -235.19895 0.062432544 0.028311095 0.094752616 0.064233922 -235.19895 0 1666400 -235.19895 -235.19895 0.018399479 0.043555141 0.041824472 -0.030181175 -235.19895 0 1666500 -235.19895 -235.19895 0.020686403 0.03724093 0.014384026 0.010434254 -235.19895 0 1666600 -235.19895 -235.19895 8.3588944e-05 0.0025348098 -0.00085488888 -0.0014291541 -235.19895 0 1666700 -235.19895 -235.19895 1.2362371e-06 -9.6290896e-06 -3.6330375e-05 4.9668176e-05 -235.19895 0 1666799 -235.19895 -235.19895 6.2277827e-08 6.3502736e-08 6.0343374e-08 6.2987371e-08 -235.19895 0 Loop time of 0.576547 on 1 procs for 707 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.198371407 -235.198945262 -235.198945262 Force two-norm initial, final = 0.588304 1.02582e-09 Force max component initial, final = 0.439836 2.72135e-10 Final line search alpha, max atom move = 0.5 1.36068e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36779 | 0.36779 | 0.36779 | 0.0 | 63.79 Neigh | 0.095664 | 0.095664 | 0.095664 | 0.0 | 16.59 Comm | 0.029897 | 0.029897 | 0.029897 | 0.0 | 5.19 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.12 Other | | 0.08237 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 107 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 : 1666799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666799 -235.19523 -235.19523 -211.09553 -174.67743 -177.64275 -280.96641 -235.19523 0 1666800 -235.19535 -235.19535 -64.273585 -31.373207 -34.242932 -127.20461 -235.19535 0 1666900 -235.19632 -235.19632 11.94864 10.553753 12.816147 12.47602 -235.19632 0 1667000 -235.19634 -235.19634 -1.8985507 -2.0356446 -2.5015341 -1.1584734 -235.19634 0 1667100 -235.19634 -235.19634 -0.2141381 -0.24914223 -0.1069963 -0.28627576 -235.19634 0 1667200 -235.19634 -235.19634 0.0057762479 0.0076471918 0.007779887 0.0019016648 -235.19634 0 1667300 -235.19634 -235.19634 0.0061693483 0.010457435 -0.00099918075 0.0090497903 -235.19634 0 1667400 -235.19634 -235.19634 7.481274e-05 0.00014759011 5.7233433e-05 1.9614674e-05 -235.19634 0 1667404 -235.19634 -235.19634 0.00011085938 4.1386883e-05 0.00024148055 4.9710701e-05 -235.19634 0 Loop time of 0.239872 on 1 procs for 605 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195228974 -235.196341773 -235.196341773 Force two-norm initial, final = 0.810396 5.70005e-07 Force max component initial, final = 0.604222 5.19203e-07 Final line search alpha, max atom move = 1 5.19203e-07 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1627 | 0.1627 | 0.1627 | 0.0 | 67.83 Neigh | 0.033591 | 0.033591 | 0.033591 | 0.0 | 14.00 Comm | 0.011781 | 0.011781 | 0.011781 | 0.0 | 4.91 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.05 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.22 Other | | 0.03116 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 154 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667404 -235.19218 -235.19218 -236.15993 -188.26623 -201.58503 -318.62853 -235.19218 0 1667500 -235.19368 -235.19368 -5.6640225 -5.4086181 -8.5295912 -3.0538581 -235.19368 0 1667600 -235.19371 -235.19371 0.38549178 0.64634998 -0.027780151 0.53790551 -235.19371 0 1667700 -235.19371 -235.19371 -0.012940668 0.018757424 -0.1002476 0.042668175 -235.19371 0 1667800 -235.19371 -235.19371 0.00012469569 0.003759948 0.0091248717 -0.012510733 -235.19371 0 1667900 -235.19371 -235.19371 1.9889088e-05 -3.0754591e-05 0.00013544945 -4.50276e-05 -235.19371 0 1668000 -235.19371 -235.19371 -6.9621631e-06 -6.478747e-06 -1.5062064e-06 -1.2901536e-05 -235.19371 0 1668100 -235.19371 -235.19371 -1.1401891e-07 -1.7615337e-07 2.3958239e-07 -4.0548575e-07 -235.19371 0 1668191 -235.19371 -235.19371 7.1843798e-10 8.1083749e-10 7.4079486e-10 6.0368157e-10 -235.19371 0 Loop time of 0.300173 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 = -235.192184172 -235.193713146 -235.193713146 Force two-norm initial, final = 0.909244 4.84764e-12 Force max component initial, final = 0.685031 2.12525e-12 Final line search alpha, max atom move = 1 2.12525e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20556 | 0.20556 | 0.20556 | 0.0 | 68.48 Neigh | 0.039527 | 0.039527 | 0.039527 | 0.0 | 13.17 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 4.97 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.04 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.22 Other | | 0.0394 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 168 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668191 -235.19032 -235.19032 -257.3254 -197.09184 -210.39076 -364.49359 -235.19032 0 1668200 -235.19082 -235.19082 -57.663491 -67.577509 -67.565186 -37.847777 -235.19082 0 1668300 -235.19208 -235.19208 -11.314773 -0.097428257 -0.34235609 -33.504534 -235.19208 0 1668400 -235.1925 -235.1925 13.525109 7.8555953 8.1245954 24.595136 -235.1925 0 1668500 -235.19267 -235.19267 -11.206132 -14.05051 -14.002867 -5.5650194 -235.19267 0 1668600 -235.19302 -235.19302 -1.9995083 -3.8966555 0.16076064 -2.2626299 -235.19302 0 1668700 -235.19307 -235.19307 -0.3383441 -1.8583973 -0.9987076 1.8420726 -235.19307 0 1668800 -235.19308 -235.19308 0.065754165 0.095719794 0.04089154 0.060651161 -235.19308 0 1668900 -235.19308 -235.19308 -0.097355157 0.097840535 -0.3013134 -0.088592609 -235.19308 0 1669000 -235.19308 -235.19308 -0.002540382 0.015727559 -0.022359174 -0.00098953092 -235.19308 0 1669100 -235.19308 -235.19308 -0.0083405722 -0.033046592 0.013939871 -0.0059149964 -235.19308 0 1669194 -235.19308 -235.19308 -0.00031531724 0.0086197105 -0.00059203666 -0.0089736256 -235.19308 0 Loop time of 0.617472 on 1 procs for 1003 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190324808 -235.193075144 -235.193075144 Force two-norm initial, final = 1.00323 3.1712e-05 Force max component initial, final = 0.783392 1.92868e-05 Final line search alpha, max atom move = 1 1.92868e-05 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32437 | 0.32437 | 0.32437 | 0.0 | 52.53 Neigh | 0.20264 | 0.20264 | 0.20264 | 0.0 | 32.82 Comm | 0.032028 | 0.032028 | 0.032028 | 0.0 | 5.19 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.16 Other | | 0.05729 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 751 Dangerous builds = 711 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669194 -235.19971 -235.19971 -302.57222 -217.15613 -217.2059 -473.35463 -235.19971 0 1669200 -235.20047 -235.20047 -103.32245 -78.881486 -80.13592 -150.94993 -235.20047 0 1669300 -235.2041 -235.2041 -17.510185 -40.18848 -38.963295 26.621221 -235.2041 0 1669400 -235.20513 -235.20513 17.555059 24.678865 24.401862 3.5844496 -235.20513 0 1669500 -235.20553 -235.20553 -16.071967 -14.596263 -14.748515 -18.871122 -235.20553 0 1669600 -235.20621 -235.20621 2.3829473 16.965758 -11.480117 1.6632005 -235.20621 0 1669700 -235.20638 -235.20638 -4.001028 -2.5124472 -4.1675809 -5.323056 -235.20638 0 1669800 -235.20639 -235.20639 0.42336614 1.2879633 0.087786228 -0.10565115 -235.20639 0 1669900 -235.20639 -235.20639 0.99777143 1.859398 0.88539247 0.24852385 -235.20639 0 1670000 -235.20639 -235.20639 -0.027472354 -0.081634334 0.003807932 -0.0045906613 -235.20639 0 1670100 -235.20639 -235.20639 0.0061388057 0.013562058 0.0058129224 -0.00095856383 -235.20639 0 1670200 -235.20639 -235.20639 -0.00041325934 0.00016622095 -0.0006183175 -0.00078768147 -235.20639 0 1670300 -235.20639 -235.20639 -0.00020281634 -0.0004201256 -0.00064140926 0.00045308585 -235.20639 0 1670331 -235.20639 -235.20639 4.9034527e-05 -3.7331412e-05 0.00029334538 -0.00010891039 -235.20639 0 Loop time of 0.603163 on 1 procs for 1137 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199711488 -235.206391274 -235.206391274 Force two-norm initial, final = 1.22121 1.63851e-06 Force max component initial, final = 1.01697 6.29777e-07 Final line search alpha, max atom move = 1 6.29777e-07 Iterations, force evaluations = 1137 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30027 | 0.30027 | 0.30027 | 0.0 | 49.78 Neigh | 0.1883 | 0.1883 | 0.1883 | 0.0 | 31.22 Comm | 0.041643 | 0.041643 | 0.041643 | 0.0 | 6.90 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.04 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.16 Other | | 0.07175 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 682 Dangerous builds = 592 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670331 -235.22926 -235.22926 -257.13605 -151.98879 -189.6435 -429.77586 -235.22926 0 1670400 -235.23211 -235.23211 -46.51527 -56.471538 -57.360453 -25.71382 -235.23211 0 1670500 -235.2332 -235.2332 -10.661232 -0.41498875 0.12655799 -31.695265 -235.2332 0 1670600 -235.23356 -235.23356 11.478587 6.8785473 6.6993746 20.85784 -235.23356 0 1670700 -235.23401 -235.23401 -7.2912501 4.249718 -0.18611784 -25.937351 -235.23401 0 1670800 -235.23417 -235.23417 -4.8978839 -6.3302341 -6.4053346 -1.9580831 -235.23417 0 1670900 -235.23424 -235.23424 -1.7582417 -3.7298028 -0.74507031 -0.79985197 -235.23424 0 1671000 -235.23425 -235.23425 -0.20669682 -0.2876901 -0.12937275 -0.20302762 -235.23425 0 1671100 -235.23425 -235.23425 -0.028063156 -0.0045240643 -0.0076878635 -0.071977539 -235.23425 0 1671200 -235.23425 -235.23425 -0.041850076 -0.053509733 -0.075177143 0.0031366497 -235.23425 0 1671300 -235.23425 -235.23425 -0.030257157 -0.010851216 -0.034263399 -0.045656857 -235.23425 0 1671400 -235.23425 -235.23425 0.0078369235 -0.010558978 0.026189469 0.0078802795 -235.23425 0 1671483 -235.23425 -235.23425 -0.0003117428 -0.00059424528 -0.00076753507 0.00042655196 -235.23425 0 Loop time of 0.710842 on 1 procs for 1152 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.229263884 -235.234245638 -235.234245638 Force two-norm initial, final = 1.06887 2.46673e-06 Force max component initial, final = 0.922873 1.64745e-06 Final line search alpha, max atom move = 1 1.64745e-06 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37462 | 0.37462 | 0.37462 | 0.0 | 52.70 Neigh | 0.21429 | 0.21429 | 0.21429 | 0.0 | 30.15 Comm | 0.033833 | 0.033833 | 0.033833 | 0.0 | 4.76 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.14 Other | | 0.08692 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 840 Dangerous builds = 765 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671483 -235.26272 -235.26272 -202.69791 -105.31774 -156.44035 -346.33563 -235.26272 0 1671500 -235.26447 -235.26447 30.329965 -1.9002521 -0.74697517 93.637122 -235.26447 0 1671600 -235.26542 -235.26542 -7.1977915 -8.5655042 -8.9808417 -4.0470288 -235.26542 0 1671700 -235.26551 -235.26551 14.589888 9.1234085 7.1104562 27.5358 -235.26551 0 1671800 -235.26562 -235.26562 -1.9775961 -14.865473 1.1270099 7.8056747 -235.26562 0 1671900 -235.26563 -235.26563 0.029591786 0.13662878 -0.029348381 -0.018505036 -235.26563 0 1672000 -235.26563 -235.26563 -0.1143221 -0.17543023 -0.054232052 -0.11330401 -235.26563 0 1672100 -235.26563 -235.26563 -0.022542013 -0.045103585 -0.012290714 -0.010231741 -235.26563 0 1672200 -235.26563 -235.26563 0.048210846 0.036024982 0.051606853 0.057000703 -235.26563 0 1672300 -235.26563 -235.26563 -6.2765952e-05 -1.207685e-05 -0.00032759166 0.00015137065 -235.26563 0 1672400 -235.26563 -235.26563 -0.00012459631 -0.0001059317 -0.00010435529 -0.00016350193 -235.26563 0 1672500 -235.26563 -235.26563 -1.951494e-07 -4.5424244e-07 -4.8609944e-07 3.548937e-07 -235.26563 0 1672600 -235.26563 -235.26563 -5.5062581e-11 -3.390037e-09 1.192132e-09 2.0327172e-09 -235.26563 0 1672621 -235.26563 -235.26563 3.2338262e-10 4.5181139e-10 8.4704918e-10 -3.2871272e-10 -235.26563 0 Loop time of 0.595567 on 1 procs for 1138 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.262722232 -235.265632758 -235.265632758 Force two-norm initial, final = 0.853095 7.38066e-12 Force max component initial, final = 0.743378 3.21777e-12 Final line search alpha, max atom move = 1 3.21777e-12 Iterations, force evaluations = 1138 2275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39571 | 0.39571 | 0.39571 | 0.0 | 66.44 Neigh | 0.097791 | 0.097791 | 0.097791 | 0.0 | 16.42 Comm | 0.0417 | 0.0417 | 0.0417 | 0.0 | 7.00 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.17 Other | | 0.05919 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 468 Dangerous builds = 407 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672621 -235.29124 -235.29124 -199.09305 -100.80934 -160.42333 -336.04647 -235.29124 0 1672700 -235.29397 -235.29397 -21.392985 -17.704151 -16.133403 -30.341402 -235.29397 0 1672800 -235.29426 -235.29426 -6.5103337 -11.636839 -14.399839 6.5056761 -235.29426 0 1672900 -235.29439 -235.29439 8.2488871 9.6997181 10.5846 4.4623432 -235.29439 0 1673000 -235.29447 -235.29447 -7.8197809 -6.3137456 -5.6385732 -11.507024 -235.29447 0 1673100 -235.29451 -235.29451 -2.906333 -5.2594374 -6.5374462 3.0778844 -235.29451 0 1673200 -235.29455 -235.29455 4.6593977 5.4388847 5.9226555 2.6166529 -235.29455 0 1673300 -235.29478 -235.29478 1.582759 -2.3034112 4.8553567 2.1963315 -235.29478 0 1673400 -235.2948 -235.2948 0.54746755 -0.21205528 1.0055579 0.84889999 -235.2948 0 1673500 -235.2948 -235.2948 -0.16124176 -0.018183739 -0.20817878 -0.25736277 -235.2948 0 1673600 -235.2948 -235.2948 0.010166938 0.017490361 0.013944596 -0.00093414435 -235.2948 0 1673700 -235.2948 -235.2948 0.02105025 0.019166017 0.013195581 0.030789151 -235.2948 0 1673800 -235.2948 -235.2948 0.0078716445 0.0069246019 0.0070865073 0.0096038242 -235.2948 0 1673824 -235.2948 -235.2948 0.00010518353 0.00076599764 0.00059095833 -0.0010414054 -235.2948 0 Loop time of 0.847397 on 1 procs for 1203 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.291244317 -235.294796861 -235.294796861 Force two-norm initial, final = 0.834646 3.11307e-06 Force max component initial, final = 0.721056 2.2349e-06 Final line search alpha, max atom move = 1 2.2349e-06 Iterations, force evaluations = 1203 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38289 | 0.38289 | 0.38289 | 0.0 | 45.18 Neigh | 0.31061 | 0.31061 | 0.31061 | 0.0 | 36.65 Comm | 0.063821 | 0.063821 | 0.063821 | 0.0 | 7.53 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.13 Other | | 0.08873 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 1111 Dangerous builds = 982 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673824 -235.32154 -235.32154 -207.15771 -96.035017 -162.87529 -362.56283 -235.32154 0 1673900 -235.32635 -235.32635 18.257136 20.422881 23.136581 11.211946 -235.32635 0 1674000 -235.32656 -235.32656 -12.366937 -10.171183 -8.3044037 -18.625226 -235.32656 0 1674100 -235.32668 -235.32668 -3.4636928 -5.8992421 -8.4239266 3.9320902 -235.32668 0 1674200 -235.32703 -235.32703 -10.804576 -10.767397 -7.401089 -14.245243 -235.32703 0 1674300 -235.32716 -235.32716 -0.89862731 -3.3359705 0.39151415 0.24857442 -235.32716 0 1674400 -235.32718 -235.32718 -4.1492654 -4.4824688 -2.8167499 -5.1485776 -235.32718 0 1674500 -235.32718 -235.32718 0.010206977 -0.0015430963 0.011954123 0.020209904 -235.32718 0 1674600 -235.32718 -235.32718 -0.0024345806 -0.015946621 -0.014726958 0.023369837 -235.32718 0 1674700 -235.32718 -235.32718 -0.00014332855 -0.00048686749 0.0013916376 -0.0013347558 -235.32718 0 1674708 -235.32718 -235.32718 -0.00094571149 -0.00025803298 -0.0009160471 -0.0016630544 -235.32718 0 Loop time of 0.467781 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 = -235.321541125 -235.327178728 -235.327178728 Force two-norm initial, final = 0.886578 4.11838e-06 Force max component initial, final = 0.777638 3.56774e-06 Final line search alpha, max atom move = 1 3.56774e-06 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23272 | 0.23272 | 0.23272 | 0.0 | 49.75 Neigh | 0.16104 | 0.16104 | 0.16104 | 0.0 | 34.43 Comm | 0.027298 | 0.027298 | 0.027298 | 0.0 | 5.84 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.17 Other | | 0.04578 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 723 Dangerous builds = 621 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674708 -235.35831 -235.35831 -187.37606 -92.704954 -119.55508 -349.86814 -235.35831 0 1674800 -235.36442 -235.36442 -1.2224774 6.7141962 -2.5810217 -7.8006067 -235.36442 0 1674900 -235.36454 -235.36454 -0.99109926 -4.6886382 2.1856802 -0.47033971 -235.36454 0 1675000 -235.36454 -235.36454 0.015011908 -0.09068278 -0.054960187 0.19067869 -235.36454 0 1675100 -235.36455 -235.36455 0.20885793 0.020802956 0.36583196 0.23993886 -235.36455 0 1675200 -235.36455 -235.36455 0.0038312917 -0.0071256819 -0.013199671 0.031819228 -235.36455 0 1675300 -235.36455 -235.36455 0.0038048376 0.005497319 -0.0010326944 0.0069498883 -235.36455 0 1675364 -235.36455 -235.36455 0.0020260162 0.002750901 0.0016005172 0.0017266304 -235.36455 0 Loop time of 0.286963 on 1 procs for 656 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.358310273 -235.364545191 -235.364545191 Force two-norm initial, final = 0.828784 1.01371e-05 Force max component initial, final = 0.750032 5.89236e-06 Final line search alpha, max atom move = 1 5.89236e-06 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18849 | 0.18849 | 0.18849 | 0.0 | 65.69 Neigh | 0.045726 | 0.045726 | 0.045726 | 0.0 | 15.93 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 5.07 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.04 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.22 Other | | 0.03745 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 192 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675364 -235.399 -235.399 -128.76004 -81.012149 -27.152669 -278.11531 -235.399 0 1675400 -235.40115 -235.40115 -16.395362 -4.1565791 7.1651498 -52.194657 -235.40115 0 1675500 -235.40287 -235.40287 35.720159 29.632471 23.705124 53.822881 -235.40287 0 1675600 -235.40317 -235.40317 -10.956847 -12.494781 -14.495139 -5.8806223 -235.40317 0 1675700 -235.40327 -235.40327 -1.7489222 -0.21885877 1.4925721 -6.5204799 -235.40327 0 1675800 -235.40333 -235.40333 2.8117316 0.99329694 -1.0281665 8.4700644 -235.40333 0 1675900 -235.40352 -235.40352 1.272444 0.40010293 2.2960652 1.1211638 -235.40352 0 1676000 -235.40356 -235.40356 -0.29720457 -0.69214234 -0.044154016 -0.15531736 -235.40356 0 1676100 -235.40356 -235.40356 0.0068930488 0.16303057 -0.062558684 -0.079792744 -235.40356 0 1676200 -235.40356 -235.40356 -0.04370905 -0.11580048 0.014470905 -0.029797569 -235.40356 0 1676300 -235.40356 -235.40356 0.017934072 0.020390631 0.016393252 0.017018334 -235.40356 0 1676400 -235.40356 -235.40356 0.053469558 0.059038301 0.059630591 0.041739781 -235.40356 0 1676500 -235.40356 -235.40356 2.8477942e-06 -1.2960389e-05 -2.4425467e-05 4.5929238e-05 -235.40356 0 1676589 -235.40356 -235.40356 -4.6165192e-08 5.2938851e-07 1.0056525e-06 -1.6735366e-06 -235.40356 0 Loop time of 0.714789 on 1 procs for 1225 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.398996524 -235.403559194 -235.403559194 Force two-norm initial, final = 0.637332 5.24554e-09 Force max component initial, final = 0.595922 3.58756e-09 Final line search alpha, max atom move = 1 3.58756e-09 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35452 | 0.35452 | 0.35452 | 0.0 | 49.60 Neigh | 0.25976 | 0.25976 | 0.25976 | 0.0 | 36.34 Comm | 0.035012 | 0.035012 | 0.035012 | 0.0 | 4.90 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.15 Other | | 0.06423 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 904 Dangerous builds = 806 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676589 -235.4318 -235.4318 -37.300931 -26.158065 44.961517 -130.70625 -235.4318 0 1676600 -235.43225 -235.43225 -45.052591 -22.210709 -10.520228 -102.42684 -235.43225 0 1676700 -235.43295 -235.43295 -0.74529468 -0.68473633 -0.62294447 -0.92820324 -235.43295 0 1676800 -235.43296 -235.43296 -0.23668367 -0.47757512 -0.19815259 -0.034323318 -235.43296 0 1676900 -235.43296 -235.43296 -0.077409837 0.063828547 -0.11930452 -0.17675354 -235.43296 0 1677000 -235.43296 -235.43296 -0.029845277 -0.026650213 -0.025382376 -0.037503243 -235.43296 0 1677100 -235.43296 -235.43296 -0.00033070045 -0.00025645734 -0.00026093624 -0.00047470775 -235.43296 0 1677200 -235.43296 -235.43296 -0.00014269395 -0.000188952 -0.00010373055 -0.0001353993 -235.43296 0 1677266 -235.43296 -235.43296 2.1036848e-05 2.6554715e-05 1.8302784e-05 1.8253046e-05 -235.43296 0 Loop time of 0.245781 on 1 procs for 677 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.431804457 -235.432957622 -235.432957622 Force two-norm initial, final = 0.310566 8.07479e-08 Force max component initial, final = 0.27999 5.6883e-08 Final line search alpha, max atom move = 1 5.6883e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17703 | 0.17703 | 0.17703 | 0.0 | 72.03 Neigh | 0.021672 | 0.021672 | 0.021672 | 0.0 | 8.82 Comm | 0.012103 | 0.012103 | 0.012103 | 0.0 | 4.92 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.05 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.23 Other | | 0.03429 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 88 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 : 1677266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677266 -235.44587 -235.44587 39.240908 8.2165315 86.613783 22.892409 -235.44587 0 1677300 -235.44592 -235.44592 -3.0037954 -4.9729531 -1.4298159 -2.6086172 -235.44592 0 1677400 -235.44592 -235.44592 -0.085157865 0.028405044 -0.2342831 -0.049595535 -235.44592 0 1677500 -235.44592 -235.44592 -0.056126076 -0.031049468 -0.12013834 -0.017190418 -235.44592 0 1677600 -235.44592 -235.44592 -0.20983789 -0.074691731 -0.28982129 -0.26500065 -235.44592 0 1677700 -235.44592 -235.44592 -0.00074060783 -0.0087336008 -0.002859053 0.0093708302 -235.44592 0 1677800 -235.44592 -235.44592 -4.9092341e-05 0.00043894857 0.00015908303 -0.00074530863 -235.44592 0 1677856 -235.44592 -235.44592 -1.1763256e-05 -1.6973082e-05 -1.1362883e-05 -6.9538027e-06 -235.44592 0 Loop time of 0.195759 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.445873715 -235.445922041 -235.445922041 Force two-norm initial, final = 0.192823 8.4489e-08 Force max component initial, final = 0.185532 3.63691e-08 Final line search alpha, max atom move = 1 3.63691e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15394 | 0.15394 | 0.15394 | 0.0 | 78.64 Neigh | 0.0035238 | 0.0035238 | 0.0035238 | 0.0 | 1.80 Comm | 0.0085418 | 0.0085418 | 0.0085418 | 0.0 | 4.36 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.04 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.26 Other | | 0.02917 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1677856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677856 -235.44423 -235.44423 98.047745 36.02235 102.59434 155.52655 -235.44423 0 1677900 -235.44518 -235.44518 -11.537373 -11.120226 -11.526971 -11.964922 -235.44518 0 1678000 -235.4452 -235.4452 0.15035531 1.2128608 -0.59746519 -0.16432962 -235.4452 0 1678100 -235.44521 -235.44521 -0.22594314 -0.27914356 -0.19557699 -0.20310887 -235.44521 0 1678200 -235.44521 -235.44521 -0.036813349 -0.021006128 -0.036297424 -0.053136496 -235.44521 0 1678300 -235.44521 -235.44521 -0.00085385125 -0.0010285934 -0.00081844694 -0.00071451338 -235.44521 0 1678400 -235.44521 -235.44521 0.00022627607 0.00012616727 0.00022688205 0.00032577889 -235.44521 0 1678492 -235.44521 -235.44521 1.7568301e-06 4.019319e-06 1.5808553e-05 -1.4557382e-05 -235.44521 0 Loop time of 0.241534 on 1 procs for 636 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444230292 -235.44520724 -235.44520724 Force two-norm initial, final = 0.41135 4.75393e-08 Force max component initial, final = 0.333179 3.38654e-08 Final line search alpha, max atom move = 1 3.38654e-08 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17951 | 0.17951 | 0.17951 | 0.0 | 74.32 Neigh | 0.015697 | 0.015697 | 0.015697 | 0.0 | 6.50 Comm | 0.011212 | 0.011212 | 0.011212 | 0.0 | 4.64 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.04 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.25 Other | | 0.03442 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 78 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678492 -235.43696 -235.43696 131.47923 57.514381 103.12926 233.79404 -235.43696 0 1678500 -235.43897 -235.43897 -36.399859 -26.111618 -48.219375 -34.868583 -235.43897 0 1678600 -235.4391 -235.4391 -7.7371362 -7.2878564 -7.3275522 -8.596 -235.4391 0 1678700 -235.43916 -235.43916 -1.7720614 -5.7977898 -5.3557924 5.837398 -235.43916 0 1678800 -235.4392 -235.4392 12.450797 12.699308 12.652787 12.000297 -235.4392 0 1678900 -235.43935 -235.43935 -2.224707 -0.95290511 -3.1764186 -2.5447974 -235.43935 0 1679000 -235.43936 -235.43936 -0.022883609 -0.042922504 0.015581125 -0.041309447 -235.43936 0 1679100 -235.43936 -235.43936 -0.066776381 0.040966564 -0.12691984 -0.11437586 -235.43936 0 1679200 -235.43936 -235.43936 0.007097502 0.00051686384 0.002613186 0.018162456 -235.43936 0 1679300 -235.43936 -235.43936 -0.00092503319 0.0014338643 0.00090977682 -0.0051187407 -235.43936 0 1679400 -235.43936 -235.43936 -4.1123147e-06 2.5476035e-05 1.4615818e-05 -5.2428797e-05 -235.43936 0 1679500 -235.43936 -235.43936 -6.8163078e-06 5.2744451e-06 -1.9148582e-05 -6.5747861e-06 -235.43936 0 1679524 -235.43936 -235.43936 8.3477753e-06 9.7190555e-06 6.9041197e-06 8.4201506e-06 -235.43936 0 Loop time of 0.650102 on 1 procs for 1032 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.436959511 -235.439358641 -235.439358641 Force two-norm initial, final = 0.570542 3.16057e-08 Force max component initial, final = 0.500942 2.08345e-08 Final line search alpha, max atom move = 1 2.08345e-08 Iterations, force evaluations = 1032 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31058 | 0.31058 | 0.31058 | 0.0 | 47.77 Neigh | 0.22635 | 0.22635 | 0.22635 | 0.0 | 34.82 Comm | 0.059752 | 0.059752 | 0.059752 | 0.0 | 9.19 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.14 Other | | 0.05235 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 700 Dangerous builds = 678 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679524 -235.42878 -235.42878 104.3422 31.695887 89.957514 191.37319 -235.42878 0 1679600 -235.43019 -235.43019 -0.85273361 0.65539541 -2.2329887 -0.98060749 -235.43019 0 1679700 -235.4302 -235.4302 2.3890313 1.7604211 2.7389978 2.667675 -235.4302 0 1679800 -235.4302 -235.4302 -0.0037538082 -0.13113918 0.11686501 0.0030127505 -235.4302 0 1679900 -235.4302 -235.4302 -0.019333007 0.0025119985 -0.11225498 0.051743955 -235.4302 0 1680000 -235.4302 -235.4302 -0.0029574234 -0.0032690465 -0.0031873414 -0.0024158823 -235.4302 0 1680100 -235.4302 -235.4302 -5.8130261e-05 -0.000155675 0.00023962134 -0.00025833712 -235.4302 0 1680172 -235.4302 -235.4302 -3.257017e-06 -1.1113926e-05 -7.4697808e-06 8.8126561e-06 -235.4302 0 Loop time of 0.224361 on 1 procs for 648 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.428780913 -235.430204479 -235.430204479 Force two-norm initial, final = 0.465717 5.03198e-08 Force max component initial, final = 0.410143 2.383e-08 Final line search alpha, max atom move = 1 2.383e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16652 | 0.16652 | 0.16652 | 0.0 | 74.22 Neigh | 0.015917 | 0.015917 | 0.015917 | 0.0 | 7.09 Comm | 0.010269 | 0.010269 | 0.010269 | 0.0 | 4.58 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.05 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.24 Other | | 0.031 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 77 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 : 1680172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680172 -235.41334 -235.41334 51.229755 -25.404093 65.806993 113.28636 -235.41334 0 1680200 -235.41366 -235.41366 -5.9261405 1.7624522 -0.62395838 -18.916915 -235.41366 0 1680300 -235.41379 -235.41379 6.4287589 4.5258519 5.0615104 9.6989145 -235.41379 0 1680400 -235.41385 -235.41385 1.9236218 4.2949055 0.091452589 1.3845073 -235.41385 0 1680500 -235.41385 -235.41385 0.097745621 -0.17659857 0.15514313 0.3146923 -235.41385 0 1680600 -235.41385 -235.41385 -0.00047859312 -0.0095868867 -0.0019781759 0.010129283 -235.41385 0 1680700 -235.41385 -235.41385 0.0054451922 0.016934858 -0.011405624 0.010806342 -235.41385 0 1680800 -235.41385 -235.41385 0.0049940691 0.0040211766 0.0048521313 0.0061088995 -235.41385 0 1680900 -235.41385 -235.41385 0.00069781968 0.00074113773 0.00077661015 0.00057571116 -235.41385 0 1681000 -235.41385 -235.41385 -9.4821462e-07 -2.881447e-05 -1.4278861e-05 4.0248688e-05 -235.41385 0 1681100 -235.41385 -235.41385 -1.2140792e-06 -1.1034532e-06 -1.1935196e-06 -1.3452648e-06 -235.41385 0 1681111 -235.41385 -235.41385 -5.5766092e-10 4.5162663e-09 -5.7815792e-09 -4.0766983e-10 -235.41385 0 Loop time of 0.411641 on 1 procs for 939 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.413342972 -235.413851649 -235.413851649 Force two-norm initial, final = 0.290415 6.70343e-11 Force max component initial, final = 0.242833 1.99492e-11 Final line search alpha, max atom move = 0.5 9.97459e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26505 | 0.26505 | 0.26505 | 0.0 | 64.39 Neigh | 0.071821 | 0.071821 | 0.071821 | 0.0 | 17.45 Comm | 0.021177 | 0.021177 | 0.021177 | 0.0 | 5.14 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.05 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.21 Other | | 0.05253 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 328 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681111 -235.42875 -235.42875 -57.203403 -28.382457 -26.887896 -116.33986 -235.42875 0 1681200 -235.42927 -235.42927 -0.077009589 0.19886977 0.15853314 -0.58843167 -235.42927 0 1681300 -235.42928 -235.42928 -1.4040601 -1.3792337 -3.7795157 0.94656913 -235.42928 0 1681400 -235.42928 -235.42928 -0.072029491 0.010040706 -0.13760311 -0.088526067 -235.42928 0 1681500 -235.42928 -235.42928 -0.00095467493 -0.0017411087 -0.00066893514 -0.00045398093 -235.42928 0 1681563 -235.42928 -235.42928 0.00079984744 0.00087882917 0.00085662113 0.00066409202 -235.42928 0 Loop time of 0.167442 on 1 procs for 452 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.42874513 -235.429279692 -235.429279692 Force two-norm initial, final = 0.267681 3.24944e-06 Force max component initial, final = 0.249398 1.88366e-06 Final line search alpha, max atom move = 1 1.88366e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11432 | 0.11432 | 0.11432 | 0.0 | 68.27 Neigh | 0.022389 | 0.022389 | 0.022389 | 0.0 | 13.37 Comm | 0.0083718 | 0.0083718 | 0.0083718 | 0.0 | 5.00 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.04 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.22 Other | | 0.02192 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 98 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 : 1681563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681563 -235.40532 -235.40532 -13.758562 -88.167909 19.636867 27.255357 -235.40532 0 1681600 -235.40546 -235.40546 -4.9034774 -5.0971762 -3.5576815 -6.0555746 -235.40546 0 1681700 -235.40546 -235.40546 0.13717768 -0.28017224 0.32852415 0.36318113 -235.40546 0 1681800 -235.40546 -235.40546 0.092475625 -0.05721774 0.042935273 0.29170934 -235.40546 0 1681900 -235.40546 -235.40546 0.11065442 0.1422913 0.02973682 0.15993514 -235.40546 0 1682000 -235.40546 -235.40546 3.0793187e-06 -8.9447433e-06 -0.0012995204 0.0013177031 -235.40546 0 1682100 -235.40546 -235.40546 8.5125796e-05 0.00010009502 7.7405152e-05 7.7877212e-05 -235.40546 0 1682200 -235.40546 -235.40546 -2.7828274e-06 -3.1963828e-06 4.9734399e-07 -5.6494433e-06 -235.40546 0 1682285 -235.40546 -235.40546 3.0086475e-09 -3.6146845e-08 -4.3470872e-09 4.9519875e-08 -235.40546 0 Loop time of 0.440081 on 1 procs for 722 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.405318711 -235.405462387 -235.405462387 Force two-norm initial, final = 0.203507 5.29034e-10 Force max component initial, final = 0.188987 1.18725e-10 Final line search alpha, max atom move = 1 1.18725e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3501 | 0.3501 | 0.3501 | 0.0 | 79.55 Neigh | 0.011336 | 0.011336 | 0.011336 | 0.0 | 2.58 Comm | 0.012244 | 0.012244 | 0.012244 | 0.0 | 2.78 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.15 Other | | 0.06564 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 46 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 : 1682285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682285 -235.37382 -235.37382 -15.181193 -89.047858 9.452178 34.052102 -235.37382 0 1682300 -235.37398 -235.37398 0.76070766 4.1445538 2.1503684 -4.0127992 -235.37398 0 1682400 -235.37404 -235.37404 -0.15054204 -0.27186666 -0.043364327 -0.13639513 -235.37404 0 1682500 -235.37404 -235.37404 -0.045434481 -0.036444694 -0.075193951 -0.024664796 -235.37404 0 1682600 -235.37404 -235.37404 -0.029395001 0.0014454623 -0.046657274 -0.042973191 -235.37404 0 1682700 -235.37404 -235.37404 -0.013794916 -0.020399223 -0.0017518666 -0.01923366 -235.37404 0 1682800 -235.37404 -235.37404 -0.0083131394 -0.014595671 -0.0060122397 -0.0043315075 -235.37404 0 1682900 -235.37404 -235.37404 -0.01372587 -0.014062488 -0.015887333 -0.011227788 -235.37404 0 1683000 -235.37404 -235.37404 0.0094187496 0.012773332 0.00811368 0.0073692366 -235.37404 0 1683036 -235.37404 -235.37404 2.8331624e-05 0.0001946679 -1.1519057e-05 -9.8153967e-05 -235.37404 0 Loop time of 0.462321 on 1 procs for 751 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.373821772 -235.374035523 -235.374035523 Force two-norm initial, final = 0.207662 1.56827e-06 Force max component initial, final = 0.190866 4.56678e-07 Final line search alpha, max atom move = 0.5 2.28339e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31136 | 0.31136 | 0.31136 | 0.0 | 67.35 Neigh | 0.031473 | 0.031473 | 0.031473 | 0.0 | 6.81 Comm | 0.034863 | 0.034863 | 0.034863 | 0.0 | 7.54 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.14 Other | | 0.08385 | | | 18.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683036 -235.34049 -235.34049 15.403498 -40.440219 -0.066882601 86.717596 -235.34049 0 1683100 -235.34114 -235.34114 -0.40644086 -1.0095387 0.49800352 -0.70778737 -235.34114 0 1683200 -235.34115 -235.34115 0.14811321 0.069785165 0.20870603 0.16584844 -235.34115 0 1683300 -235.34115 -235.34115 -0.10350595 -0.055434834 -0.11028667 -0.14479636 -235.34115 0 1683400 -235.34115 -235.34115 -0.041289186 0.054858924 -0.058828192 -0.11989829 -235.34115 0 1683500 -235.34115 -235.34115 -0.0091259397 -0.0097284517 -0.0067734216 -0.010875946 -235.34115 0 1683524 -235.34115 -235.34115 -0.010046843 -0.0064317159 -0.0089969881 -0.014711825 -235.34115 0 Loop time of 0.180622 on 1 procs for 488 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 = -235.340491012 -235.341150402 -235.341150402 Force two-norm initial, final = 0.212515 4.04087e-05 Force max component initial, final = 0.185864 3.15239e-05 Final line search alpha, max atom move = 1 3.15239e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12944 | 0.12944 | 0.12944 | 0.0 | 71.66 Neigh | 0.016729 | 0.016729 | 0.016729 | 0.0 | 9.26 Comm | 0.008647 | 0.008647 | 0.008647 | 0.0 | 4.79 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.04 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.22 Other | | 0.02532 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683524 -235.3156 -235.3156 71.183693 56.667586 -5.4804589 162.36395 -235.3156 0 1683600 -235.31727 -235.31727 -3.9841911 5.4372276 0.20342159 -17.593222 -235.31727 0 1683700 -235.3177 -235.3177 -0.91596942 -1.5516088 -0.91986519 -0.27643427 -235.3177 0 1683800 -235.31772 -235.31772 1.6835266 2.2746005 2.6651946 0.11078467 -235.31772 0 1683900 -235.31772 -235.31772 0.18634646 0.025419891 0.11394731 0.41967219 -235.31772 0 1684000 -235.31772 -235.31772 0.00025285932 0.00019194012 -0.00020456725 0.00077120509 -235.31772 0 1684080 -235.31772 -235.31772 -4.1289438e-06 0.00060984125 -0.00039583843 -0.00022638965 -235.31772 0 Loop time of 0.265679 on 1 procs for 556 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 = -235.315600675 -235.317718401 -235.317718401 Force two-norm initial, final = 0.37954 1.64425e-06 Force max component initial, final = 0.348015 1.3068e-06 Final line search alpha, max atom move = 1 1.3068e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15906 | 0.15906 | 0.15906 | 0.0 | 59.87 Neigh | 0.06015 | 0.06015 | 0.06015 | 0.0 | 22.64 Comm | 0.013984 | 0.013984 | 0.013984 | 0.0 | 5.26 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.19 Other | | 0.03189 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 269 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684080 -235.30966 -235.30966 79.434111 95.290941 -6.0473079 149.0587 -235.30966 0 1684100 -235.3105 -235.3105 25.328093 17.197966 21.439759 37.346552 -235.3105 0 1684200 -235.31103 -235.31103 -8.0346655 -10.95006 -9.9732676 -3.1806693 -235.31103 0 1684300 -235.31109 -235.31109 -2.8292076 1.3999958 -0.01973606 -9.8678826 -235.31109 0 1684400 -235.3112 -235.3112 -1.413829 -2.6802291 -3.5833453 2.0220876 -235.3112 0 1684500 -235.31122 -235.31122 -0.013531639 -0.0067234737 -0.014745433 -0.019126011 -235.31122 0 1684600 -235.31122 -235.31122 0.032512396 -0.054734069 0.10481317 0.047458091 -235.31122 0 1684700 -235.31122 -235.31122 0.16373266 0.081170109 0.13116932 0.27885857 -235.31122 0 1684800 -235.31122 -235.31122 -0.0019553732 -0.02145266 -0.024730117 0.040316657 -235.31122 0 1684900 -235.31122 -235.31122 0.01098572 0.015227747 0.014859647 0.0028697673 -235.31122 0 1685000 -235.31122 -235.31122 0.0018623372 0.0026844627 0.0019670112 0.00093553765 -235.31122 0 1685100 -235.31122 -235.31122 0.00095411348 0.00081026072 0.00094368404 0.0011083957 -235.31122 0 1685139 -235.31122 -235.31122 3.142306e-07 9.997881e-07 -6.7481164e-07 6.1771534e-07 -235.31122 0 Loop time of 0.59836 on 1 procs for 1059 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.309655981 -235.31121821 -235.31121821 Force two-norm initial, final = 0.387819 1.6625e-07 Force max component initial, final = 0.319564 3.46597e-08 Final line search alpha, max atom move = 0.5 1.73299e-08 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34903 | 0.34903 | 0.34903 | 0.0 | 58.33 Neigh | 0.16116 | 0.16116 | 0.16116 | 0.0 | 26.93 Comm | 0.027715 | 0.027715 | 0.027715 | 0.0 | 4.63 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.04 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.17 Other | | 0.05921 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 501 Dangerous builds = 448 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685139 -235.31092 -235.31092 -0.43836459 -2.3480899 -2.0189202 3.0519163 -235.31092 0 1685200 -235.31092 -235.31092 -0.08924764 0.011306096 0.020498608 -0.29954762 -235.31092 0 1685300 -235.31092 -235.31092 -0.004858933 -0.011258594 -2.2124267e-05 -0.0032960806 -235.31092 0 1685400 -235.31092 -235.31092 -0.0042379552 0.0024926943 -0.0036189564 -0.011587604 -235.31092 0 1685460 -235.31092 -235.31092 -0.0023790748 -0.0077598335 0.0027625395 -0.0021399305 -235.31092 0 Loop time of 0.106569 on 1 procs for 321 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 = -235.310915466 -235.310916722 -235.310916722 Force two-norm initial, final = 0.0096452 1.83085e-05 Force max component initial, final = 0.00654419 1.66394e-05 Final line search alpha, max atom move = 1 1.66394e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085094 | 0.085094 | 0.085094 | 0.0 | 79.85 Neigh | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 1.02 Comm | 0.004523 | 0.004523 | 0.004523 | 0.0 | 4.24 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.05 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.25 Other | | 0.01555 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685460 -235.3131 -235.3131 -26.894521 -30.043571 6.9383975 -57.578389 -235.3131 0 1685500 -235.31338 -235.31338 -12.119265 -7.3927965 -12.373766 -16.591233 -235.31338 0 1685600 -235.3134 -235.3134 -0.88056276 -0.87102122 -0.76925394 -1.0014131 -235.3134 0 1685700 -235.3134 -235.3134 -0.087268602 -0.04033485 -0.14052378 -0.080947173 -235.3134 0 1685800 -235.3134 -235.3134 -0.072714882 0.12024907 -0.18880252 -0.14959119 -235.3134 0 1685900 -235.3134 -235.3134 0.00080401293 -0.0044421837 0.0049596466 0.0018945759 -235.3134 0 1685950 -235.3134 -235.3134 0.0020920402 0.0016098611 0.0023533257 0.0023129338 -235.3134 0 Loop time of 0.21757 on 1 procs for 490 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.313101199 -235.313402573 -235.313402573 Force two-norm initial, final = 0.143803 8.06851e-06 Force max component initial, final = 0.123465 5.04433e-06 Final line search alpha, max atom move = 1 5.04433e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15526 | 0.15526 | 0.15526 | 0.0 | 71.36 Neigh | 0.015652 | 0.015652 | 0.015652 | 0.0 | 7.19 Comm | 0.0080638 | 0.0080638 | 0.0080638 | 0.0 | 3.71 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.04 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.18 Other | | 0.03811 | | | 17.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685950 -235.32745 -235.32745 -85.123686 -92.35299 12.276185 -175.29425 -235.32745 0 1686000 -235.32901 -235.32901 -32.283342 -41.731629 -36.216836 -18.90156 -235.32901 0 1686100 -235.32971 -235.32971 -4.852817 -1.1124745 -3.0983605 -10.347616 -235.32971 0 1686200 -235.32986 -235.32986 13.4118 10.657611 12.133265 17.444523 -235.32986 0 1686300 -235.32993 -235.32993 -6.4736551 -18.566982 -11.708768 10.854784 -235.32993 0 1686400 -235.33007 -235.33007 -0.98177277 -1.9724677 -0.67361319 -0.29923743 -235.33007 0 1686500 -235.33008 -235.33008 0.069187968 0.15572042 -0.16171421 0.21355769 -235.33008 0 1686600 -235.33008 -235.33008 0.061981553 -0.093258666 0.23230604 0.046897283 -235.33008 0 1686700 -235.33008 -235.33008 -0.081299093 -0.032493897 -0.096148153 -0.11525523 -235.33008 0 1686773 -235.33008 -235.33008 0.022652524 0.034034821 0.016438435 0.017484317 -235.33008 0 Loop time of 0.621576 on 1 procs for 823 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.32744719 -235.330084455 -235.330084455 Force two-norm initial, final = 0.43634 9.24026e-05 Force max component initial, final = 0.37585 7.30027e-05 Final line search alpha, max atom move = 1 7.30027e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28608 | 0.28608 | 0.28608 | 0.0 | 46.03 Neigh | 0.25741 | 0.25741 | 0.25741 | 0.0 | 41.41 Comm | 0.028238 | 0.028238 | 0.028238 | 0.0 | 4.54 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.12 Other | | 0.04893 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 665 Dangerous builds = 584 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686773 -235.35947 -235.35947 -41.387298 -7.3071397 10.05984 -126.9146 -235.35947 0 1686800 -235.36053 -235.36053 49.162506 51.84256 52.709496 42.935463 -235.36053 0 1686900 -235.36068 -235.36068 -5.6025749 -5.6772185 -3.9539779 -7.1765282 -235.36068 0 1687000 -235.36069 -235.36069 -0.025570218 -0.057612869 -0.15974483 0.14064704 -235.36069 0 1687100 -235.36069 -235.36069 -0.033671241 -0.057697985 -0.017983025 -0.025332712 -235.36069 0 1687188 -235.36069 -235.36069 -0.0084168789 -0.012964849 -0.015575389 0.0032896018 -235.36069 0 Loop time of 0.186412 on 1 procs for 415 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 = -235.35946604 -235.360685829 -235.360685829 Force two-norm initial, final = 0.28337 4.49244e-05 Force max component initial, final = 0.272049 3.33722e-05 Final line search alpha, max atom move = 1 3.33722e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11926 | 0.11926 | 0.11926 | 0.0 | 63.98 Neigh | 0.033481 | 0.033481 | 0.033481 | 0.0 | 17.96 Comm | 0.0096521 | 0.0096521 | 0.0096521 | 0.0 | 5.18 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.21 Other | | 0.02355 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 148 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 : 1687188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687188 -235.39344 -235.39344 2.4557376 69.299488 -7.1033755 -54.8289 -235.39344 0 1687200 -235.39362 -235.39362 0.84822681 4.7180679 2.8442963 -5.0176838 -235.39362 0 1687300 -235.39377 -235.39377 -6.3401476 -4.6061934 -7.0065034 -7.4077458 -235.39377 0 1687400 -235.39377 -235.39377 -0.16016884 -0.083834112 -0.32803969 -0.068632724 -235.39377 0 1687500 -235.39377 -235.39377 -0.17984522 -0.014513375 -0.047041255 -0.47798103 -235.39377 0 1687600 -235.39377 -235.39377 -0.0095049147 -0.0011463076 -0.0094707707 -0.017897666 -235.39377 0 1687700 -235.39377 -235.39377 -4.4472956e-05 0.00018659098 -0.00033689317 1.6883319e-05 -235.39377 0 1687760 -235.39377 -235.39377 -3.303175e-05 -7.8789454e-05 -0.00032718019 0.00030687439 -235.39377 0 Loop time of 0.222387 on 1 procs for 572 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.393435272 -235.393772813 -235.393772813 Force two-norm initial, final = 0.194533 1.06793e-06 Force max component initial, final = 0.148532 7.01374e-07 Final line search alpha, max atom move = 1 7.01374e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15808 | 0.15808 | 0.15808 | 0.0 | 71.09 Neigh | 0.022384 | 0.022384 | 0.022384 | 0.0 | 10.07 Comm | 0.010573 | 0.010573 | 0.010573 | 0.0 | 4.75 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.05 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.23 Other | | 0.03074 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 88 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 : 1687760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687760 -235.42084 -235.42084 16.95203 91.483151 -16.309746 -24.317315 -235.42084 0 1687800 -235.42099 -235.42099 0.57219223 -0.36974371 1.8576652 0.22865516 -235.42099 0 1687900 -235.42099 -235.42099 -0.026367013 -0.019986047 -0.045609975 -0.013505016 -235.42099 0 1688000 -235.42099 -235.42099 -0.087781248 0.037409606 -0.13161248 -0.16914087 -235.42099 0 1688100 -235.42099 -235.42099 -0.065509283 -0.08771557 -0.10957149 0.00075920757 -235.42099 0 1688200 -235.42099 -235.42099 -0.0098017953 -0.0038947073 -0.006319392 -0.019191287 -235.42099 0 1688295 -235.42099 -235.42099 -0.00040791262 0.0014837457 -0.00023694258 -0.002470541 -235.42099 0 Loop time of 0.202494 on 1 procs for 535 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.420843186 -235.420989464 -235.420989464 Force two-norm initial, final = 0.207142 6.34873e-06 Force max component initial, final = 0.196082 5.2965e-06 Final line search alpha, max atom move = 1 5.2965e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15527 | 0.15527 | 0.15527 | 0.0 | 76.68 Neigh | 0.0065382 | 0.0065382 | 0.0065382 | 0.0 | 3.23 Comm | 0.0091474 | 0.0091474 | 0.0091474 | 0.0 | 4.52 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.25 Other | | 0.03093 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 24 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 : 1688295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688295 -235.43912 -235.43912 -5.7675852 63.198552 -32.838017 -47.66329 -235.43912 0 1688300 -235.43922 -235.43922 -60.81013 -71.119666 -57.610803 -53.699922 -235.43922 0 1688400 -235.43932 -235.43932 -0.21854252 -0.17713698 -0.32533832 -0.15315225 -235.43932 0 1688500 -235.43932 -235.43932 0.14342819 0.24420149 0.25865973 -0.072576636 -235.43932 0 1688600 -235.43932 -235.43932 -0.04237332 0.016070743 -0.066067947 -0.077122754 -235.43932 0 1688651 -235.43932 -235.43932 -0.00011724259 0.00021503037 -0.00025349372 -0.00031326443 -235.43932 0 Loop time of 0.16083 on 1 procs for 356 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.439124814 -235.439320844 -235.439320844 Force two-norm initial, final = 0.185776 3.86607e-06 Force max component initial, final = 0.135464 1.20225e-06 Final line search alpha, max atom move = 0.5 6.01123e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12649 | 0.12649 | 0.12649 | 0.0 | 78.65 Neigh | 0.0085375 | 0.0085375 | 0.0085375 | 0.0 | 5.31 Comm | 0.0060806 | 0.0060806 | 0.0060806 | 0.0 | 3.78 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.05 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.21 Other | | 0.0193 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688651 -235.4492 -235.4492 -56.143542 4.0246946 -59.604501 -112.85082 -235.4492 0 1688700 -235.44983 -235.44983 1.9571917 1.9232394 3.8673322 0.081003449 -235.44983 0 1688800 -235.44985 -235.44985 -1.0233129 -2.1664021 -3.1163327 2.2127962 -235.44985 0 1688900 -235.44985 -235.44985 0.061724882 0.02034895 0.13723022 0.027595471 -235.44985 0 1689000 -235.44986 -235.44986 0.090047213 0.087482748 0.047705254 0.13495364 -235.44986 0 1689100 -235.44986 -235.44986 -0.0021005552 0.018447314 -0.03263123 0.0078822501 -235.44986 0 1689200 -235.44986 -235.44986 -0.034374445 -0.042001459 -0.015783669 -0.045338206 -235.44986 0 1689300 -235.44986 -235.44986 -3.2456202e-05 0.00032564104 0.00025168225 -0.00067469189 -235.44986 0 1689381 -235.44986 -235.44986 -2.8415814e-07 -1.3195138e-06 1.5724826e-06 -1.1054432e-06 -235.44986 0 Loop time of 0.330788 on 1 procs for 730 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 = -235.449197454 -235.449855339 -235.449855339 Force two-norm initial, final = 0.27846 1.13595e-07 Force max component initial, final = 0.241894 2.62401e-08 Final line search alpha, max atom move = 1 2.62401e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23371 | 0.23371 | 0.23371 | 0.0 | 70.65 Neigh | 0.042387 | 0.042387 | 0.042387 | 0.0 | 12.81 Comm | 0.013596 | 0.013596 | 0.013596 | 0.0 | 4.11 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.04 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.20 Other | | 0.04028 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 110 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 : 1689381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689381 -235.4546 -235.4546 -98.910501 -41.493671 -81.59194 -173.64589 -235.4546 0 1689400 -235.45602 -235.45602 -9.2722725 -10.35807 -10.415841 -7.0429066 -235.45602 0 1689500 -235.4561 -235.4561 1.7351314 8.6670005 8.0810258 -11.542632 -235.4561 0 1689600 -235.45618 -235.45618 -1.5014773 -3.2263786 -4.1180647 2.8400113 -235.45618 0 1689700 -235.45619 -235.45619 0.41851641 0.80467653 0.2581535 0.19271921 -235.45619 0 1689800 -235.45619 -235.45619 0.0027903425 0.0062204943 -0.003101722 0.0052522552 -235.45619 0 1689900 -235.45619 -235.45619 0.0023124884 0.003946534 0.0043386776 -0.0013477464 -235.45619 0 1690000 -235.45619 -235.45619 9.8255426e-05 0.00014203231 0.00010380308 4.893089e-05 -235.45619 0 1690100 -235.45619 -235.45619 0.0001131362 0.00012685362 0.00017679798 3.5757008e-05 -235.45619 0 1690200 -235.45619 -235.45619 6.0662373e-06 1.2480897e-05 1.2775867e-06 4.4402281e-06 -235.45619 0 1690300 -235.45619 -235.45619 1.2598955e-06 5.5543295e-07 1.4547652e-06 1.7694884e-06 -235.45619 0 1690400 -235.45619 -235.45619 7.0948998e-07 1.7372459e-06 5.11208e-07 -1.1998397e-07 -235.45619 0 1690461 -235.45619 -235.45619 -7.6765449e-09 -4.2343996e-07 4.810115e-07 -8.0601173e-08 -235.45619 0 Loop time of 0.804823 on 1 procs for 1080 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.454598997 -235.456186607 -235.456186607 Force two-norm initial, final = 0.42741 1.5271e-09 Force max component initial, final = 0.372173 1.03075e-09 Final line search alpha, max atom move = 1 1.03075e-09 Iterations, force evaluations = 1080 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54109 | 0.54109 | 0.54109 | 0.0 | 67.23 Neigh | 0.10497 | 0.10497 | 0.10497 | 0.0 | 13.04 Comm | 0.051168 | 0.051168 | 0.051168 | 0.0 | 6.36 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.019099 | 0.019099 | 0.019099 | 0.0 | 2.37 Other | | 0.08831 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 305 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690461 -235.45758 -235.45758 -92.705102 -38.716667 -87.140371 -152.25827 -235.45758 0 1690500 -235.45856 -235.45856 -2.5032401 -1.2081518 -28.463038 22.16147 -235.45856 0 1690600 -235.45863 -235.45863 0.85750983 -0.27159583 0.41276512 2.4313602 -235.45863 0 1690700 -235.45864 -235.45864 -0.64789416 -0.85406191 -0.32661891 -0.76300165 -235.45864 0 1690783 -235.45864 -235.45864 0.00072260942 -0.00046174431 0.010332861 -0.0077032884 -235.45864 0 Loop time of 0.181732 on 1 procs for 322 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.45758221 -235.458636214 -235.458636214 Force two-norm initial, final = 0.39021 3.295e-05 Force max component initial, final = 0.326274 2.21416e-05 Final line search alpha, max atom move = 1 2.21416e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11042 | 0.11042 | 0.11042 | 0.0 | 60.76 Neigh | 0.044799 | 0.044799 | 0.044799 | 0.0 | 24.65 Comm | 0.0072188 | 0.0072188 | 0.0072188 | 0.0 | 3.97 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.17 Other | | 0.01891 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690783 -235.44969 -235.44969 -36.154737 -2.6205733 -81.088236 -24.755402 -235.44969 0 1690800 -235.44973 -235.44973 -11.644027 -12.257785 -13.54664 -9.1276546 -235.44973 0 1690900 -235.44973 -235.44973 -0.082255386 0.11131494 -0.31809128 -0.039989822 -235.44973 0 1691000 -235.44973 -235.44973 -0.14004328 -0.12735642 -0.17791155 -0.11486187 -235.44973 0 1691100 -235.44973 -235.44973 0.072330436 0.067749964 0.063425567 0.085815776 -235.44973 0 1691200 -235.44973 -235.44973 0.021197328 0.019726619 0.020484869 0.023380498 -235.44973 0 1691300 -235.44973 -235.44973 -3.1615988e-05 -1.489821e-05 -6.4429058e-05 -1.5520695e-05 -235.44973 0 1691400 -235.44973 -235.44973 6.0155486e-07 1.9746369e-06 3.8425043e-06 -4.0124766e-06 -235.44973 0 1691500 -235.44973 -235.44973 2.2795812e-07 2.4721296e-07 1.8221095e-07 2.5445044e-07 -235.44973 0 1691526 -235.44973 -235.44973 -2.4953165e-09 8.4603627e-09 3.2369202e-08 -4.8315514e-08 -235.44973 0 Loop time of 0.297817 on 1 procs for 743 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.449687566 -235.449732096 -235.449732096 Force two-norm initial, final = 0.181807 1.26878e-10 Force max component initial, final = 0.173735 1.03503e-10 Final line search alpha, max atom move = 1 1.03503e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22112 | 0.22112 | 0.22112 | 0.0 | 74.25 Neigh | 0.0017235 | 0.0017235 | 0.0017235 | 0.0 | 0.58 Comm | 0.020503 | 0.020503 | 0.020503 | 0.0 | 6.88 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.20 Other | | 0.05374 | | | 18.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1691526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691526 -235.42455 -235.42455 26.516406 24.286478 -58.480036 113.74278 -235.42455 0 1691600 -235.42546 -235.42546 7.4985673 9.3550956 9.6429858 3.4976205 -235.42546 0 1691700 -235.42548 -235.42548 -0.14734527 -0.48037795 -0.74410788 0.78245003 -235.42548 0 1691800 -235.42548 -235.42548 -0.063969733 -0.10739429 -0.012973303 -0.071541609 -235.42548 0 1691900 -235.42548 -235.42548 0.0014721838 0.0024815141 -0.01009005 0.012025087 -235.42548 0 1692000 -235.42548 -235.42548 0.00014776538 -0.0022979861 -0.0075321114 0.010273394 -235.42548 0 1692061 -235.42548 -235.42548 -0.011779788 -0.015121268 -0.012663448 -0.0075546486 -235.42548 0 Loop time of 0.246134 on 1 procs for 535 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.424549636 -235.425481069 -235.425481069 Force two-norm initial, final = 0.287171 4.55398e-05 Force max component initial, final = 0.243677 3.23933e-05 Final line search alpha, max atom move = 1 3.23933e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16717 | 0.16717 | 0.16717 | 0.0 | 67.92 Neigh | 0.033124 | 0.033124 | 0.033124 | 0.0 | 13.46 Comm | 0.012234 | 0.012234 | 0.012234 | 0.0 | 4.97 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.23 Other | | 0.03296 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 135 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 : 1692061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692061 -235.38625 -235.38625 99.035729 57.889967 -13.949617 253.16684 -235.38625 0 1692100 -235.3894 -235.3894 -15.544736 -20.365003 -27.313857 1.0446514 -235.3894 0 1692200 -235.38947 -235.38947 2.6214346 3.1507721 3.9002963 0.81323549 -235.38947 0 1692300 -235.38962 -235.38962 -1.4265436 -1.9164305 -3.7962282 1.4330278 -235.38962 0 1692400 -235.38963 -235.38963 -0.0063542424 -0.10577686 0.0070683522 0.079645778 -235.38963 0 1692500 -235.38963 -235.38963 0.030475484 0.056452397 -0.068667926 0.10364198 -235.38963 0 1692600 -235.38963 -235.38963 -0.0090703652 -0.028928634 0.012812271 -0.011094732 -235.38963 0 1692700 -235.38963 -235.38963 -0.005085314 -0.00077366658 3.5643603e-05 -0.014517919 -235.38963 0 1692800 -235.38963 -235.38963 0.0005574997 0.00032949689 0.00016007532 0.0011829269 -235.38963 0 1692883 -235.38963 -235.38963 3.8163019e-05 9.385127e-05 -0.00015219227 0.00017283006 -235.38963 0 Loop time of 0.387261 on 1 procs for 822 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 = -235.386248454 -235.389633408 -235.389633408 Force two-norm initial, final = 0.571956 9.75034e-07 Force max component initial, final = 0.542379 3.70087e-07 Final line search alpha, max atom move = 1 3.70087e-07 Iterations, force evaluations = 822 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23815 | 0.23815 | 0.23815 | 0.0 | 61.50 Neigh | 0.08018 | 0.08018 | 0.08018 | 0.0 | 20.70 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 5.27 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.04 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.20 Other | | 0.0476 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 332 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692883 -235.34386 -235.34386 167.75215 91.366427 56.90667 354.98336 -235.34386 0 1692900 -235.34825 -235.34825 12.777829 22.432639 8.6632323 7.2376148 -235.34825 0 1693000 -235.34907 -235.34907 -21.988435 -23.155091 -19.720375 -23.089838 -235.34907 0 1693100 -235.34912 -235.34912 -6.2362477 -6.8194782 -5.994841 -5.8944238 -235.34912 0 1693200 -235.34913 -235.34913 -0.056308956 -0.1166306 0.10488985 -0.15718611 -235.34913 0 1693300 -235.34913 -235.34913 0.13061224 0.021295884 0.25081838 0.11972245 -235.34913 0 1693400 -235.34913 -235.34913 0.021228125 0.075296825 -0.064514309 0.05290186 -235.34913 0 1693500 -235.34913 -235.34913 0.14801909 0.048522687 0.20629114 0.18924345 -235.34913 0 1693600 -235.34913 -235.34913 -0.00072053486 -0.0029307634 -0.023743503 0.024512662 -235.34913 0 1693700 -235.34913 -235.34913 0.00014155501 -0.0014499457 0.0011447997 0.00072981108 -235.34913 0 1693800 -235.34913 -235.34913 5.1448534e-06 4.2453573e-06 6.2431632e-06 4.9460398e-06 -235.34913 0 1693808 -235.34913 -235.34913 2.8580984e-06 3.2039826e-06 1.4309219e-06 3.9393908e-06 -235.34913 0 Loop time of 0.774194 on 1 procs for 925 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.343859432 -235.349133445 -235.349133445 Force two-norm initial, final = 0.810359 1.18663e-08 Force max component initial, final = 0.76064 8.43813e-09 Final line search alpha, max atom move = 1 8.43813e-09 Iterations, force evaluations = 925 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55154 | 0.55154 | 0.55154 | 0.0 | 71.24 Neigh | 0.11023 | 0.11023 | 0.11023 | 0.0 | 14.24 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 2.45 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.11 Other | | 0.09241 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 206 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693808 -235.3024 -235.3024 205.32849 86.655211 125.07777 404.2525 -235.3024 0 1693900 -235.30806 -235.30806 -0.69228987 0.20960127 -2.8524939 0.56602307 -235.30806 0 1694000 -235.30811 -235.30811 -2.9139772 -3.7617592 -3.814595 -1.1655774 -235.30811 0 1694100 -235.30812 -235.30812 -0.0030936369 -0.027585863 -0.0091648885 0.027469841 -235.30812 0 1694200 -235.30812 -235.30812 0.0014068515 0.0046054218 0.0027639342 -0.0031488015 -235.30812 0 1694300 -235.30812 -235.30812 0.0044025973 0.0050765004 0.0081569662 -2.5674695e-05 -235.30812 0 1694400 -235.30812 -235.30812 0.0063986222 0.0078861496 0.0069486765 0.0043610406 -235.30812 0 1694500 -235.30812 -235.30812 -0.0006833084 -0.0019109363 -0.0017250762 0.0015860873 -235.30812 0 1694545 -235.30812 -235.30812 2.8831519e-06 -3.8564522e-05 8.6248294e-05 -3.9034316e-05 -235.30812 0 Loop time of 0.581643 on 1 procs for 737 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.302397112 -235.308116669 -235.308116669 Force two-norm initial, final = 0.939802 2.057e-06 Force max component initial, final = 0.866522 4.32506e-07 Final line search alpha, max atom move = 0.5 2.16253e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41681 | 0.41681 | 0.41681 | 0.0 | 71.66 Neigh | 0.064014 | 0.064014 | 0.064014 | 0.0 | 11.01 Comm | 0.026377 | 0.026377 | 0.026377 | 0.0 | 4.53 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.11 Other | | 0.07369 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 158 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 : 1694545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694545 -235.26355 -235.26355 238.50331 107.71186 165.21976 442.57832 -235.26355 0 1694600 -235.2697 -235.2697 -0.8148991 0.48705527 1.0029214 -3.934674 -235.2697 0 1694700 -235.26996 -235.26996 1.0396891 3.7328263 3.470948 -4.0847069 -235.26996 0 1694800 -235.26998 -235.26998 0.43149257 0.43693557 0.39804958 0.45949256 -235.26998 0 1694900 -235.26998 -235.26998 -0.18677959 -0.19894598 -0.21222515 -0.14916765 -235.26998 0 1695000 -235.26998 -235.26998 0.048382532 0.02504213 0.10496492 0.01514055 -235.26998 0 1695100 -235.26998 -235.26998 0.016621626 0.0055283307 0.01537792 0.028958627 -235.26998 0 1695200 -235.26998 -235.26998 0.021889639 0.073497988 0.026771322 -0.034600392 -235.26998 0 1695300 -235.26998 -235.26998 -0.016497782 0.00067536165 -0.054996222 0.0048275126 -235.26998 0 1695400 -235.26998 -235.26998 -0.02523377 -0.023470786 -0.038698542 -0.013531983 -235.26998 0 1695500 -235.26998 -235.26998 -0.0029458051 7.0449933e-05 0.0032853572 -0.012193223 -235.26998 0 1695600 -235.26998 -235.26998 0.0002103215 0.0090951729 -0.013849062 0.0053848532 -235.26998 0 1695619 -235.26998 -235.26998 2.0468874e-06 -7.0652621e-05 -0.00010118285 0.00017797614 -235.26998 0 Loop time of 0.486309 on 1 procs for 1074 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.263547241 -235.269981162 -235.269981162 Force two-norm initial, final = 1.05288 1.03786e-06 Force max component initial, final = 0.949076 3.81579e-07 Final line search alpha, max atom move = 0.5 1.9079e-07 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31879 | 0.31879 | 0.31879 | 0.0 | 65.55 Neigh | 0.064075 | 0.064075 | 0.064075 | 0.0 | 13.18 Comm | 0.04159 | 0.04159 | 0.04159 | 0.0 | 8.55 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.04 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.21 Other | | 0.06063 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 216 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 : 1695619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695619 -235.23165 -235.23165 239.01548 112.70952 171.91854 432.41837 -235.23165 0 1695700 -235.23604 -235.23604 18.834289 18.91242 19.069053 18.521395 -235.23604 0 1695800 -235.23664 -235.23664 5.2008431 3.2341382 0.57737184 11.791019 -235.23664 0 1695900 -235.23668 -235.23668 -4.8504471 -4.4981285 -3.0798766 -6.9733363 -235.23668 0 1696000 -235.23669 -235.23669 0.19395893 0.72470985 -0.1401748 -0.0026582582 -235.23669 0 1696100 -235.23669 -235.23669 0.011165409 0.023967858 0.032911734 -0.023383364 -235.23669 0 1696200 -235.23669 -235.23669 0.28120407 0.18490705 0.57381645 0.084888698 -235.23669 0 1696300 -235.23669 -235.23669 0.061830462 0.079514728 0.025232241 0.080744416 -235.23669 0 1696400 -235.23669 -235.23669 0.034233646 0.064309774 0.010286666 0.028104497 -235.23669 0 1696500 -235.23669 -235.23669 0.052734446 0.099229542 0.0019897984 0.056983996 -235.23669 0 1696600 -235.23669 -235.23669 0.063823847 0.12636429 0.003115252 0.061991995 -235.23669 0 1696700 -235.23669 -235.23669 0.0069167555 0.021396355 0.012308158 -0.012954246 -235.23669 0 1696800 -235.23669 -235.23669 0.0088797484 0.00061585458 0.025980632 4.2758449e-05 -235.23669 0 1696900 -235.23669 -235.23669 0.0002307162 -0.00013424033 0.00077209898 5.428995e-05 -235.23669 0 1697000 -235.23669 -235.23669 0.0028186001 -0.00037078335 0.0062765988 0.0025499848 -235.23669 0 1697100 -235.23669 -235.23669 -1.3887069e-08 -2.6495494e-06 3.7843467e-07 2.2294535e-06 -235.23669 0 1697165 -235.23669 -235.23669 9.005794e-09 1.021275e-07 -3.2723472e-08 -4.2386649e-08 -235.23669 0 Loop time of 0.833629 on 1 procs for 1546 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.231653595 -235.236688335 -235.236688335 Force two-norm initial, final = 1.03889 4.99988e-10 Force max component initial, final = 0.927732 2.19273e-10 Final line search alpha, max atom move = 0.5 1.09637e-10 Iterations, force evaluations = 1546 3091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62522 | 0.62522 | 0.62522 | 0.0 | 75.00 Neigh | 0.077022 | 0.077022 | 0.077022 | 0.0 | 9.24 Comm | 0.041323 | 0.041323 | 0.041323 | 0.0 | 4.96 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.03 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.18 Other | | 0.08832 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 349 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697165 -235.20284 -235.20284 256.66948 138.64473 183.04196 448.32174 -235.20284 0 1697200 -235.20773 -235.20773 -8.0731 -4.234655 -14.472419 -5.5122257 -235.20773 0 1697300 -235.20797 -235.20797 3.895608 -0.41421049 6.4076488 5.6933858 -235.20797 0 1697400 -235.20801 -235.20801 -0.31976369 -0.23572901 -0.3379721 -0.38558997 -235.20801 0 1697500 -235.20801 -235.20801 -0.016877417 -0.097448094 0.085644061 -0.038828218 -235.20801 0 1697600 -235.20801 -235.20801 0.19300747 0.25389378 0.16126225 0.16386639 -235.20801 0 1697700 -235.20801 -235.20801 0.04545476 0.04240763 0.032657776 0.061298873 -235.20801 0 1697800 -235.20801 -235.20801 0.050157179 0.050386042 0.056580659 0.043504837 -235.20801 0 1697900 -235.20801 -235.20801 0.01990318 0.052870624 -0.01317319 0.020012105 -235.20801 0 1698000 -235.20801 -235.20801 9.2771988e-05 0.00039018188 -0.00019470668 8.284076e-05 -235.20801 0 1698100 -235.20801 -235.20801 8.020675e-07 -2.7436374e-06 8.8660868e-06 -3.716247e-06 -235.20801 0 1698200 -235.20801 -235.20801 1.8475927e-08 -1.0462598e-08 1.5473215e-08 5.0417163e-08 -235.20801 0 1698300 -235.20801 -235.20801 -9.3153372e-09 -1.071661e-08 -4.0940202e-08 2.37108e-08 -235.20801 0 1698356 -235.20801 -235.20801 -4.6600757e-08 -4.6897033e-08 -4.361689e-08 -4.9288348e-08 -235.20801 0 Loop time of 0.799561 on 1 procs for 1191 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202836482 -235.208014861 -235.208014861 Force two-norm initial, final = 1.0915 1.73567e-10 Force max component initial, final = 0.962242 1.05766e-10 Final line search alpha, max atom move = 1 1.05766e-10 Iterations, force evaluations = 1191 2381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54842 | 0.54842 | 0.54842 | 0.0 | 68.59 Neigh | 0.088144 | 0.088144 | 0.088144 | 0.0 | 11.02 Comm | 0.035621 | 0.035621 | 0.035621 | 0.0 | 4.46 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.14 Other | | 0.126 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 228 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698356 -235.18572 -235.18572 324.5444 217.87868 223.21538 532.53915 -235.18572 0 1698400 -235.19292 -235.19292 -73.646468 -63.439596 -64.501145 -92.998662 -235.19292 0 1698500 -235.19331 -235.19331 -1.8573489 -4.835227 -5.7403898 5.0035701 -235.19331 0 1698600 -235.19343 -235.19343 -0.045536122 -0.057672009 0.015442988 -0.094379344 -235.19343 0 1698700 -235.19343 -235.19343 -0.42469966 -0.44616879 -0.5559169 -0.27201329 -235.19343 0 1698800 -235.19343 -235.19343 -0.001771566 -0.01010205 0.0015616312 0.0032257209 -235.19343 0 1698824 -235.19343 -235.19343 0.013824008 0.019590786 0.0012687657 0.020612473 -235.19343 0 Loop time of 0.268601 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.18572459 -235.193428505 -235.193428505 Force two-norm initial, final = 1.33741 6.13656e-05 Force max component initial, final = 1.14349 4.4252e-05 Final line search alpha, max atom move = 1 4.4252e-05 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15293 | 0.15293 | 0.15293 | 0.0 | 56.94 Neigh | 0.068828 | 0.068828 | 0.068828 | 0.0 | 25.62 Comm | 0.014706 | 0.014706 | 0.014706 | 0.0 | 5.47 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.19 Other | | 0.03154 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 276 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698824 -235.1894 -235.1894 307.09257 229.58315 227.73174 463.96284 -235.1894 0 1698900 -235.193 -235.193 -5.5701443 -0.1608189 0.041126349 -16.59074 -235.193 0 1699000 -235.19316 -235.19316 13.055826 9.8349352 9.7385823 19.593961 -235.19316 0 1699100 -235.19324 -235.19324 -7.17868 -9.1890756 -9.2850517 -3.0619126 -235.19324 0 1699200 -235.19344 -235.19344 23.753778 29.367927 33.725699 8.1677084 -235.19344 0 1699300 -235.19352 -235.19352 -0.30520916 -1.8323805 -0.061256433 0.9780095 -235.19352 0 1699400 -235.19355 -235.19355 -0.01808789 0.0057664306 -0.040054369 -0.019975732 -235.19355 0 1699500 -235.19355 -235.19355 -0.067658057 -0.1240977 0.13054987 -0.20942634 -235.19355 0 1699600 -235.19355 -235.19355 0.012229594 0.0077669073 0.036597283 -0.0076754101 -235.19355 0 1699700 -235.19355 -235.19355 3.5216494e-05 -0.008097031 0.0026493419 0.0055533385 -235.19355 0 1699800 -235.19355 -235.19355 0.0060185844 0.0049534068 0.0073641156 0.0057382308 -235.19355 0 1699900 -235.19355 -235.19355 -4.9551051e-06 -2.6219351e-05 -1.219702e-05 2.3551056e-05 -235.19355 0 1700000 -235.19355 -235.19355 3.9270244e-07 2.0659907e-06 -1.1607654e-06 2.7288208e-07 -235.19355 0 1700100 -235.19355 -235.19355 -3.6220203e-08 -2.2478127e-07 7.8665919e-08 3.7454737e-08 -235.19355 0 1700200 -235.19355 -235.19355 3.2401731e-08 2.3319662e-07 -3.2638876e-07 1.9039734e-07 -235.19355 0 1700284 -235.19355 -235.19355 -3.3230338e-08 -9.5440238e-08 3.5289421e-08 -3.9540198e-08 -235.19355 0 Loop time of 0.826371 on 1 procs for 1460 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.189400867 -235.193550561 -235.193550561 Force two-norm initial, final = 1.22312 2.35234e-10 Force max component initial, final = 0.996758 2.05123e-10 Final line search alpha, max atom move = 1 2.05123e-10 Iterations, force evaluations = 1460 2919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42169 | 0.42169 | 0.42169 | 0.0 | 51.03 Neigh | 0.27357 | 0.27357 | 0.27357 | 0.0 | 33.10 Comm | 0.048961 | 0.048961 | 0.048961 | 0.0 | 5.92 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.03 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.16 Other | | 0.08057 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 817 Dangerous builds = 773 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700284 -235.19435 -235.19435 251.9621 193.98226 209.56892 352.33513 -235.19435 0 1700300 -235.19505 -235.19505 52.251143 62.775131 63.096216 30.882082 -235.19505 0 1700400 -235.1962 -235.1962 4.197294 6.3539622 5.9998382 0.23808165 -235.1962 0 1700500 -235.19624 -235.19624 6.5092752 4.8373304 6.8012904 7.8892048 -235.19624 0 1700600 -235.19625 -235.19625 0.45817118 0.47315886 0.85015337 0.051201319 -235.19625 0 1700700 -235.19625 -235.19625 -0.092882823 -0.23120866 -0.099974016 0.052534201 -235.19625 0 1700800 -235.19625 -235.19625 -0.00033223733 -0.0035385514 -0.0024688224 0.0050106618 -235.19625 0 1700900 -235.19625 -235.19625 -9.7364742e-05 0.001172466 -0.001002176 -0.0004623842 -235.19625 0 1701000 -235.19625 -235.19625 -4.1270937e-06 5.6566912e-05 -5.8845701e-05 -1.0102492e-05 -235.19625 0 1701007 -235.19625 -235.19625 -4.1054889e-07 -2.1927735e-05 2.0318779e-05 3.7730855e-07 -235.19625 0 Loop time of 0.636207 on 1 procs for 723 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194353706 -235.196245394 -235.196245394 Force two-norm initial, final = 0.978943 1.77114e-07 Force max component initial, final = 0.75725 4.71443e-08 Final line search alpha, max atom move = 0.5 2.35721e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42735 | 0.42735 | 0.42735 | 0.0 | 67.17 Neigh | 0.058533 | 0.058533 | 0.058533 | 0.0 | 9.20 Comm | 0.052073 | 0.052073 | 0.052073 | 0.0 | 8.18 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.12 Other | | 0.09735 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 224 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 : 1701007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701007 -235.19777 -235.19777 227.64745 181.14835 189.79929 311.9947 -235.19777 0 1701100 -235.19914 -235.19914 2.4851685 9.9644133 -1.3462224 -1.1626854 -235.19914 0 1701200 -235.19917 -235.19917 -7.3145964 -7.1631544 -8.3238203 -6.4568145 -235.19917 0 1701300 -235.19917 -235.19917 0.051202083 0.090006148 0.001545894 0.062054206 -235.19917 0 1701400 -235.19917 -235.19917 -0.037725743 -0.036086651 -0.039011701 -0.038078876 -235.19917 0 1701500 -235.19917 -235.19917 0.0046755224 0.0061680627 0.0063935123 0.0014649923 -235.19917 0 1701600 -235.19917 -235.19917 0.002336092 0.0023736861 -0.0031912871 0.0078258771 -235.19917 0 1701700 -235.19917 -235.19917 0.036415038 0.039940475 0.031899365 0.037405274 -235.19917 0 1701763 -235.19917 -235.19917 -8.1055766e-06 5.5881499e-05 -4.1132197e-05 -3.9066032e-05 -235.19917 0 Loop time of 0.365346 on 1 procs for 756 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.197766821 -235.199173508 -235.199173508 Force two-norm initial, final = 0.880001 1.47434e-06 Force max component initial, final = 0.670774 2.957e-07 Final line search alpha, max atom move = 0.5 1.4785e-07 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26171 | 0.26171 | 0.26171 | 0.0 | 71.63 Neigh | 0.043492 | 0.043492 | 0.043492 | 0.0 | 11.90 Comm | 0.013131 | 0.013131 | 0.013131 | 0.0 | 3.59 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.18 Other | | 0.04626 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 132 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 : 1701763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701763 -235.20082 -235.20082 184.62352 151.36335 152.35105 250.15617 -235.20082 0 1701800 -235.20149 -235.20149 13.548701 10.113759 10.125568 20.406777 -235.20149 0 1701900 -235.20158 -235.20158 -6.3494957 -7.9140755 -7.901265 -3.2331466 -235.20158 0 1702000 -235.20169 -235.20169 -7.5455509 -4.7221874 -9.059722 -8.8547434 -235.20169 0 1702100 -235.20171 -235.20171 -0.099603311 -0.47710625 0.16542878 0.012867538 -235.20171 0 1702200 -235.20171 -235.20171 -0.044619856 -0.066572882 -0.047793522 -0.019493165 -235.20171 0 1702300 -235.20171 -235.20171 -0.060458936 -0.026159493 -0.048611916 -0.1066054 -235.20171 0 1702400 -235.20171 -235.20171 -0.01280339 -0.019247054 -0.0066051941 -0.012557923 -235.20171 0 1702500 -235.20171 -235.20171 0.0035848434 0.0050370006 0.0017183727 0.003999157 -235.20171 0 1702600 -235.20171 -235.20171 4.0665671e-05 0.00018959598 -4.1897645e-05 -2.5701319e-05 -235.20171 0 1702700 -235.20171 -235.20171 1.4838454e-06 1.767913e-05 5.0180428e-06 -1.8245637e-05 -235.20171 0 1702793 -235.20171 -235.20171 -4.3315344e-07 -5.3385574e-07 -4.9800917e-07 -2.6759542e-07 -235.20171 0 Loop time of 0.47867 on 1 procs for 1030 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200820547 -235.20170754 -235.20170754 Force two-norm initial, final = 0.711898 1.73483e-09 Force max component initial, final = 0.537985 1.14833e-09 Final line search alpha, max atom move = 1 1.14833e-09 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30674 | 0.30674 | 0.30674 | 0.0 | 64.08 Neigh | 0.093149 | 0.093149 | 0.093149 | 0.0 | 19.46 Comm | 0.022978 | 0.022978 | 0.022978 | 0.0 | 4.80 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.04 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.19 Other | | 0.05472 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 400 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702793 -235.20298 -235.20298 118.68386 97.410771 98.52231 160.11849 -235.20298 0 1702800 -235.2031 -235.2031 22.717307 -0.43161071 -0.8682946 69.451827 -235.2031 0 1702900 -235.20333 -235.20333 -0.14657215 -0.21048987 0.067139601 -0.29636618 -235.20333 0 1703000 -235.20333 -235.20333 -0.0078637163 -0.019697908 -0.0078806301 0.0039873892 -235.20333 0 1703100 -235.20333 -235.20333 0.029540127 0.029251677 0.021580801 0.037787903 -235.20333 0 1703200 -235.20333 -235.20333 -0.00036602924 -0.0065577918 -0.0055034227 0.010963127 -235.20333 0 1703300 -235.20333 -235.20333 -0.00086718159 -0.00098621451 -0.00061586278 -0.00099946749 -235.20333 0 1703400 -235.20333 -235.20333 -1.200173e-05 -1.4744418e-05 -1.2246819e-05 -9.0139536e-06 -235.20333 0 1703500 -235.20333 -235.20333 -6.5686484e-10 -3.9004184e-11 -1.7582044e-09 -1.7338592e-10 -235.20333 0 Loop time of 0.524327 on 1 procs for 707 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.202984623 -235.203334723 -235.203334723 Force two-norm initial, final = 0.457245 5.06338e-11 Force max component initial, final = 0.344434 1.50526e-11 Final line search alpha, max atom move = 0.5 7.52629e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41806 | 0.41806 | 0.41806 | 0.0 | 79.73 Neigh | 0.035943 | 0.035943 | 0.035943 | 0.0 | 6.86 Comm | 0.024534 | 0.024534 | 0.024534 | 0.0 | 4.68 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.11 Other | | 0.04506 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 88 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 : 1703500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703500 -235.20389 -235.20389 44.78763 36.017251 37.90129 60.444349 -235.20389 0 1703600 -235.20393 -235.20393 0.088556161 0.11938046 0.037170053 0.10911797 -235.20393 0 1703700 -235.20393 -235.20393 0.071652461 0.00066472484 0.017250246 0.19704241 -235.20393 0 1703800 -235.20393 -235.20393 3.8176833e-05 0.00026598204 0.00029111566 -0.0004425672 -235.20393 0 1703809 -235.20393 -235.20393 -0.00015767447 -0.00018245754 -0.00012650751 -0.00016405837 -235.20393 0 Loop time of 0.135855 on 1 procs for 309 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203886794 -235.203933846 -235.203933846 Force two-norm initial, final = 0.172558 6.53067e-07 Force max component initial, final = 0.130043 3.92568e-07 Final line search alpha, max atom move = 1 3.92568e-07 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097621 | 0.097621 | 0.097621 | 0.0 | 71.86 Neigh | 0.012353 | 0.012353 | 0.012353 | 0.0 | 9.09 Comm | 0.006361 | 0.006361 | 0.006361 | 0.0 | 4.68 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.04 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.26 Other | | 0.01911 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 51 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 : 1703809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703809 -235.20365 -235.20365 -21.191639 -16.86556 -18.100375 -28.60898 -235.20365 0 1703900 -235.20366 -235.20366 0.025484117 -0.018984098 0.055864478 0.03957197 -235.20366 0 1704000 -235.20366 -235.20366 0.0014363892 0.0019200095 -0.014075223 0.016464381 -235.20366 0 1704100 -235.20366 -235.20366 0.00078355034 0.0094203751 -0.0077517186 0.00068199449 -235.20366 0 1704103 -235.20366 -235.20366 -0.00013616913 -0.0010004501 -0.00024879361 0.0008407363 -235.20366 0 Loop time of 0.115969 on 1 procs for 294 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203647098 -235.203657402 -235.203657402 Force two-norm initial, final = 0.0816556 4.61868e-06 Force max component initial, final = 0.0615542 2.15248e-06 Final line search alpha, max atom move = 1 2.15248e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086646 | 0.086646 | 0.086646 | 0.0 | 74.71 Neigh | 0.0067396 | 0.0067396 | 0.0067396 | 0.0 | 5.81 Comm | 0.0053213 | 0.0053213 | 0.0053213 | 0.0 | 4.59 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.06 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.25 Other | | 0.0169 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704103 -235.20215 -235.20215 -96.449521 -79.869522 -81.045393 -128.43365 -235.20215 0 1704200 -235.20236 -235.20236 -3.7274506 -3.9460102 -3.4898918 -3.7464499 -235.20236 0 1704300 -235.20237 -235.20237 0.023076135 -0.028995512 0.058499337 0.039724582 -235.20237 0 1704400 -235.20237 -235.20237 0.016930464 0.0036025746 0.039031572 0.0081572451 -235.20237 0 1704454 -235.20237 -235.20237 0.0026728772 0.0021026277 1.7933307e-05 0.0058980705 -235.20237 0 Loop time of 0.137664 on 1 procs for 351 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202150464 -235.202366623 -235.202366623 Force two-norm initial, final = 0.370498 1.44371e-05 Force max component initial, final = 0.276326 1.2689e-05 Final line search alpha, max atom move = 1 1.2689e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093529 | 0.093529 | 0.093529 | 0.0 | 67.94 Neigh | 0.018611 | 0.018611 | 0.018611 | 0.0 | 13.52 Comm | 0.0068078 | 0.0068078 | 0.0068078 | 0.0 | 4.95 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.04 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.23 Other | | 0.01835 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 72 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 : 1704454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704454 -235.19943 -235.19943 -171.34741 -143.87711 -143.29738 -226.86774 -235.19943 0 1704500 -235.20007 -235.20007 -1.6351316 0.097573392 0.10396954 -5.1069377 -235.20007 0 1704600 -235.20012 -235.20012 -0.34736257 0.68834946 -0.41389096 -1.3165462 -235.20012 0 1704700 -235.20012 -235.20012 0.010969627 0.21242032 -0.031258568 -0.14825287 -235.20012 0 1704800 -235.20012 -235.20012 0.0026541145 0.12518908 -0.080703106 -0.036523635 -235.20012 0 1704900 -235.20012 -235.20012 -0.0014192076 -0.0021957191 -0.0029761064 0.00091420264 -235.20012 0 1705000 -235.20012 -235.20012 -0.00029910393 -0.00049812515 -0.00022501809 -0.00017416856 -235.20012 0 1705100 -235.20012 -235.20012 -0.00041451171 -0.00048439857 -0.00042812972 -0.00033100684 -235.20012 0 1705200 -235.20012 -235.20012 1.4191031e-05 1.396544e-05 1.4155728e-05 1.4451927e-05 -235.20012 0 1705300 -235.20012 -235.20012 1.3154229e-05 9.3961469e-06 1.6135721e-05 1.393082e-05 -235.20012 0 1705400 -235.20012 -235.20012 2.4568794e-06 2.161936e-06 2.6822724e-06 2.5264298e-06 -235.20012 0 1705500 -235.20012 -235.20012 1.3285955e-06 1.482903e-06 1.1390171e-06 1.3638663e-06 -235.20012 0 1705600 -235.20012 -235.20012 1.438661e-09 -2.1175733e-08 1.6780494e-08 8.7112212e-09 -235.20012 0 1705700 -235.20012 -235.20012 5.1468623e-09 4.3289714e-09 6.787702e-09 4.3239134e-09 -235.20012 0 1705725 -235.20012 -235.20012 1.1539605e-08 1.0772844e-08 1.1947158e-08 1.1898812e-08 -235.20012 0 Loop time of 0.802104 on 1 procs for 1271 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199434491 -235.200123008 -235.200123008 Force two-norm initial, final = 0.657357 4.31047e-11 Force max component initial, final = 0.488049 2.56972e-11 Final line search alpha, max atom move = 1 2.56972e-11 Iterations, force evaluations = 1271 2541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60474 | 0.60474 | 0.60474 | 0.0 | 75.39 Neigh | 0.03513 | 0.03513 | 0.03513 | 0.0 | 4.38 Comm | 0.023406 | 0.023406 | 0.023406 | 0.0 | 2.92 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.03 Modify | 0.013423 | 0.013423 | 0.013423 | 0.0 | 1.67 Other | | 0.1252 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 150 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705725 -235.19603 -235.19603 -224.21138 -184.238 -191.34628 -297.04986 -235.19603 0 1705800 -235.19708 -235.19708 -2.0285805 0.1792872 0.21547093 -6.4804996 -235.19708 0 1705900 -235.1972 -235.1972 -0.66735374 -1.03644 -1.3646211 0.39899994 -235.1972 0 1706000 -235.19724 -235.19724 0.86787036 -0.32198801 1.3288477 1.5967515 -235.19724 0 1706100 -235.19724 -235.19724 -0.40663242 -0.59771208 -0.42729577 -0.19488942 -235.19724 0 1706200 -235.19724 -235.19724 -0.05579195 -0.089164358 -0.024240033 -0.053971458 -235.19724 0 1706300 -235.19724 -235.19724 -0.0061030471 0.022745687 -0.0078396196 -0.033215209 -235.19724 0 1706400 -235.19724 -235.19724 -0.016203125 -0.0097725833 -0.057680882 0.018844091 -235.19724 0 1706500 -235.19724 -235.19724 -0.00072435398 0.0059490534 -0.0063342821 -0.0017878332 -235.19724 0 1706600 -235.19724 -235.19724 -0.00045118512 0.00057413818 0.0036290054 -0.0055566989 -235.19724 0 1706700 -235.19724 -235.19724 -0.00046246402 -0.0010649002 -0.00086347197 0.00054098007 -235.19724 0 1706788 -235.19724 -235.19724 4.4535885e-09 7.1214703e-06 -7.3880791e-06 2.7996951e-07 -235.19724 0 Loop time of 0.776892 on 1 procs for 1063 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.196027896 -235.197236878 -235.197236878 Force two-norm initial, final = 0.860032 5.2933e-08 Force max component initial, final = 0.638893 1.58871e-08 Final line search alpha, max atom move = 0.5 7.94356e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4859 | 0.4859 | 0.4859 | 0.0 | 62.54 Neigh | 0.16816 | 0.16816 | 0.16816 | 0.0 | 21.65 Comm | 0.037906 | 0.037906 | 0.037906 | 0.0 | 4.88 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0058568 | 0.0058568 | 0.0058568 | 0.0 | 0.75 Other | | 0.07888 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 342 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706788 -235.19275 -235.19275 -249.55519 -198.72025 -214.59302 -335.35231 -235.19275 0 1706800 -235.19383 -235.19383 -40.726365 -40.839613 -40.829522 -40.509959 -235.19383 0 1706900 -235.19438 -235.19438 0.92229671 -2.8969251 -0.52514441 6.1889596 -235.19438 0 1707000 -235.1944 -235.1944 0.11180949 0.1317664 -0.076305 0.27996707 -235.1944 0 1707100 -235.1944 -235.1944 -0.057750554 -0.052434656 -0.10570575 -0.015111253 -235.1944 0 1707200 -235.1944 -235.1944 -0.0032139084 0.040866901 -0.058083074 0.0075744477 -235.1944 0 1707300 -235.1944 -235.1944 0.046047984 0.071101185 0.092501176 -0.025458407 -235.1944 0 1707353 -235.1944 -235.1944 0.0026554857 0.0045275319 -0.0011482634 0.0045871885 -235.1944 0 Loop time of 0.232352 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192747776 -235.194402946 -235.194402946 Force two-norm initial, final = 0.960133 1.53996e-05 Force max component initial, final = 0.721069 9.86225e-06 Final line search alpha, max atom move = 1 9.86225e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15535 | 0.15535 | 0.15535 | 0.0 | 66.86 Neigh | 0.034917 | 0.034917 | 0.034917 | 0.0 | 15.03 Comm | 0.011442 | 0.011442 | 0.011442 | 0.0 | 4.92 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.22 Other | | 0.03004 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 154 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 : 1707353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707353 -235.19027 -235.19027 -255.98633 -193.97125 -219.57416 -354.41358 -235.19027 0 1707400 -235.19127 -235.19127 27.524993 15.890855 15.697465 50.986658 -235.19127 0 1707500 -235.1919 -235.1919 -19.291295 -23.935708 -24.142684 -9.7954947 -235.1919 0 1707600 -235.19212 -235.19212 -4.9172074 -0.045684213 0.017618468 -14.723556 -235.19212 0 1707700 -235.19221 -235.19221 7.4729028 4.5000248 4.5181072 13.400576 -235.19221 0 1707800 -235.19249 -235.19249 -13.602716 -16.836464 -13.355264 -10.616419 -235.19249 0 1707900 -235.1925 -235.1925 -0.26079166 -0.18868887 -0.61074565 0.017059528 -235.1925 0 1708000 -235.19251 -235.19251 -0.79467326 -1.1705267 -0.77682431 -0.43666873 -235.19251 0 1708100 -235.19251 -235.19251 -0.027542202 -0.026171236 -0.024986212 -0.031469158 -235.19251 0 1708200 -235.19251 -235.19251 -0.0046345146 -0.010552148 -0.0026591329 -0.0006922632 -235.19251 0 1708248 -235.19251 -235.19251 -8.4463532e-05 -0.0011870621 0.00030491394 0.00062875754 -235.19251 0 Loop time of 0.568439 on 1 procs for 895 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19027298 -235.192506929 -235.192506929 Force two-norm initial, final = 0.992179 3.02276e-06 Force max component initial, final = 0.761806 2.55057e-06 Final line search alpha, max atom move = 1 2.55057e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28875 | 0.28875 | 0.28875 | 0.0 | 50.80 Neigh | 0.1754 | 0.1754 | 0.1754 | 0.0 | 30.86 Comm | 0.028757 | 0.028757 | 0.028757 | 0.0 | 5.06 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.12 Other | | 0.07468 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 819 Dangerous builds = 776 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708248 -235.19478 -235.19478 -302.05363 -216.4688 -226.60652 -463.08558 -235.19478 0 1708300 -235.19768 -235.19768 -24.205868 -53.138827 -53.51798 34.039203 -235.19768 0 1708400 -235.19938 -235.19938 21.873424 30.729886 31.052325 3.8380608 -235.19938 0 1708500 -235.2 -235.2 -19.870428 -18.1904 -18.331846 -23.089039 -235.2 0 1708600 -235.20027 -235.20027 7.858459 2.8932049 3.0183772 17.663795 -235.20027 0 1708700 -235.20067 -235.20067 4.5570073 2.6838466 2.7405934 8.2465818 -235.20067 0 1708800 -235.20069 -235.20069 -4.9533454 -6.1402004 -6.1628111 -2.5570248 -235.20069 0 1708900 -235.20093 -235.20093 -16.627372 -18.335978 -18.361357 -13.184779 -235.20093 0 1709000 -235.201 -235.201 2.2412855 2.7452087 3.429868 0.54877991 -235.201 0 1709100 -235.20101 -235.20101 -0.096212538 -0.49590209 -0.021733996 0.22899847 -235.20101 0 1709200 -235.20101 -235.20101 0.063083523 0.16429889 0.055364675 -0.030413 -235.20101 0 1709293 -235.20101 -235.20101 0.00021620788 0.00037960536 -4.6988932e-05 0.00031600723 -235.20101 0 Loop time of 0.745563 on 1 procs for 1045 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194778912 -235.201014938 -235.201014938 Force two-norm initial, final = 1.20952 1.29773e-06 Force max component initial, final = 0.995031 8.15276e-07 Final line search alpha, max atom move = 1 8.15276e-07 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33622 | 0.33622 | 0.33622 | 0.0 | 45.10 Neigh | 0.29271 | 0.29271 | 0.29271 | 0.0 | 39.26 Comm | 0.039761 | 0.039761 | 0.039761 | 0.0 | 5.33 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.14 Other | | 0.07565 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 1166 Dangerous builds = 1060 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709293 -235.22009 -235.22009 -275.81704 -166.30628 -204.22679 -456.91807 -235.22009 0 1709300 -235.22091 -235.22091 -45.87008 6.6962129 1.8944016 -146.20085 -235.22091 0 1709400 -235.22411 -235.22411 32.499665 18.861663 18.052871 60.584461 -235.22411 0 1709500 -235.22501 -235.22501 -22.796624 -27.837414 -28.549019 -12.003439 -235.22501 0 1709600 -235.22534 -235.22534 -6.3669719 -0.1497625 0.42421971 -19.375373 -235.22534 0 1709700 -235.22595 -235.22595 -0.70850262 0.40469033 0.48383372 -3.0140319 -235.22595 0 1709800 -235.22609 -235.22609 -4.5824448 -6.0118073 -1.4759569 -6.25957 -235.22609 0 1709900 -235.2261 -235.2261 -0.1065549 -0.56101982 -0.08259149 0.32394661 -235.2261 0 1710000 -235.2261 -235.2261 -0.28052307 -0.41242325 -0.32198131 -0.10716467 -235.2261 0 1710088 -235.2261 -235.2261 -0.010014097 -0.015112505 0.0011246537 -0.01605444 -235.2261 0 Loop time of 0.425644 on 1 procs for 795 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 = -235.22008779 -235.226095325 -235.226095325 Force two-norm initial, final = 1.14193 4.78705e-05 Force max component initial, final = 0.981282 3.44855e-05 Final line search alpha, max atom move = 1 3.44855e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2014 | 0.2014 | 0.2014 | 0.0 | 47.32 Neigh | 0.16018 | 0.16018 | 0.16018 | 0.0 | 37.63 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 5.80 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.15 Other | | 0.03863 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 769 Dangerous builds = 674 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710088 -235.2545 -235.2545 -212.91532 -106.41881 -161.49951 -370.82765 -235.2545 0 1710100 -235.2575 -235.2575 -90.776554 -89.892896 -103.95873 -78.478035 -235.2575 0 1710200 -235.25796 -235.25796 -2.1302396 0.62383941 1.4962654 -8.5108237 -235.25796 0 1710300 -235.25825 -235.25825 -8.6423643 -11.880239 -12.167103 -1.8797513 -235.25825 0 1710400 -235.2583 -235.2583 -3.4841073 -1.0983215 -0.98080347 -8.373197 -235.2583 0 1710500 -235.25832 -235.25832 1.8081656 5.8072275 -1.1779653 0.79523464 -235.25832 0 1710600 -235.25832 -235.25832 -0.0067952279 0.13795184 -0.051823625 -0.1065139 -235.25832 0 1710700 -235.25832 -235.25832 -0.00025681871 0.0011536498 -0.001165878 -0.0007582279 -235.25832 0 1710800 -235.25832 -235.25832 0.00023313701 0.00013342287 -2.6055437e-06 0.0005685937 -235.25832 0 1710900 -235.25832 -235.25832 -9.5210952e-05 3.4333831e-05 -0.00045488321 0.00013491652 -235.25832 0 1711000 -235.25832 -235.25832 -2.0442517e-07 -3.5781812e-06 8.1852686e-06 -5.2203629e-06 -235.25832 0 1711005 -235.25832 -235.25832 4.1053195e-05 2.1377413e-05 2.8018216e-05 7.3763955e-05 -235.25832 0 Loop time of 0.526044 on 1 procs for 917 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.254499614 -235.258317909 -235.258317909 Force two-norm initial, final = 0.905476 1.75723e-07 Force max component initial, final = 0.796017 1.58376e-07 Final line search alpha, max atom move = 1 1.58376e-07 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29365 | 0.29365 | 0.29365 | 0.0 | 55.82 Neigh | 0.14783 | 0.14783 | 0.14783 | 0.0 | 28.10 Comm | 0.038385 | 0.038385 | 0.038385 | 0.0 | 7.30 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.14 Other | | 0.04531 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 460 Dangerous builds = 399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711005 -235.28918 -235.28918 -225.50255 -109.68959 -173.90164 -392.91642 -235.28918 0 1711100 -235.29401 -235.29401 -14.73759 -18.588697 -21.326952 -4.2971218 -235.29401 0 1711200 -235.29417 -235.29417 -5.2275361 -1.9690257 0.025539093 -13.739122 -235.29417 0 1711300 -235.29426 -235.29426 5.503805 4.2013281 3.4809435 8.8291434 -235.29426 0 1711400 -235.29458 -235.29458 -2.8773434 -1.5290133 -0.5703876 -6.5326292 -235.29458 0 1711500 -235.29467 -235.29467 -3.5429004 -0.078575157 -5.1231961 -5.42693 -235.29467 0 1711600 -235.29469 -235.29469 -0.46680304 -0.37646119 -0.48956703 -0.53438091 -235.29469 0 1711700 -235.29469 -235.29469 0.023438217 -0.092623012 0.040591918 0.12234574 -235.29469 0 1711800 -235.29469 -235.29469 0.047557675 0.025895965 0.06205618 0.054720878 -235.29469 0 1711900 -235.29469 -235.29469 -0.0054919433 -0.013512653 -0.0023207111 -0.00064246621 -235.29469 0 1711939 -235.29469 -235.29469 0.0020512706 0.00088468886 0.0017071681 0.0035619548 -235.29469 0 Loop time of 0.594284 on 1 procs for 934 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.289175864 -235.294686691 -235.294686691 Force two-norm initial, final = 0.961356 1.03653e-05 Force max component initial, final = 0.843113 7.64463e-06 Final line search alpha, max atom move = 1 7.64463e-06 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31775 | 0.31775 | 0.31775 | 0.0 | 53.47 Neigh | 0.18108 | 0.18108 | 0.18108 | 0.0 | 30.47 Comm | 0.028487 | 0.028487 | 0.028487 | 0.0 | 4.79 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.14 Other | | 0.06598 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 746 Dangerous builds = 659 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711939 -235.32994 -235.32994 -200.08188 -84.508798 -147.89306 -367.84379 -235.32994 0 1712000 -235.33481 -235.33481 7.3046391 8.0723747 9.1283825 4.7131601 -235.33481 0 1712100 -235.33489 -235.33489 -7.2194145 -6.4411618 -5.8220674 -9.3950144 -235.33489 0 1712200 -235.33494 -235.33494 -2.2239856 -4.0308891 -6.0873884 3.4463206 -235.33494 0 1712300 -235.33522 -235.33522 4.1350645 4.8742211 -3.663415 11.194388 -235.33522 0 1712400 -235.33525 -235.33525 -1.2252128 -0.63502815 -1.8617604 -1.17885 -235.33525 0 1712500 -235.33525 -235.33525 -0.22409778 -0.039027068 -0.38732103 -0.24594525 -235.33525 0 1712600 -235.33525 -235.33525 -0.019683522 0.0032910882 -0.042119575 -0.02022208 -235.33525 0 1712700 -235.33525 -235.33525 0.00089725605 0.0056095348 0.011842009 -0.014759775 -235.33525 0 1712800 -235.33525 -235.33525 7.787671e-05 -0.00027023472 -0.00084933319 0.001353198 -235.33525 0 1712819 -235.33525 -235.33525 -0.0012142394 -0.0016234549 -0.0022133629 0.00019409955 -235.33525 0 Loop time of 0.462931 on 1 procs for 880 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 = -235.329937415 -235.335252547 -235.335252547 Force two-norm initial, final = 0.87991 6.06619e-06 Force max component initial, final = 0.788938 4.74588e-06 Final line search alpha, max atom move = 1 4.74588e-06 Iterations, force evaluations = 880 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24864 | 0.24864 | 0.24864 | 0.0 | 53.71 Neigh | 0.13712 | 0.13712 | 0.13712 | 0.0 | 29.62 Comm | 0.026529 | 0.026529 | 0.026529 | 0.0 | 5.73 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.17 Other | | 0.04972 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 596 Dangerous builds = 516 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712819 -235.37135 -235.37135 -172.50762 -90.000263 -96.875051 -330.64755 -235.37135 0 1712900 -235.37602 -235.37602 0.31488225 1.6541319 -7.2037854 6.4943002 -235.37602 0 1713000 -235.37617 -235.37617 1.431345 1.0579634 2.4150198 0.82105167 -235.37617 0 1713100 -235.37618 -235.37618 -0.24893671 -0.54018653 -0.51277947 0.30615586 -235.37618 0 1713200 -235.37618 -235.37618 -0.015506066 -0.13250355 0.011293231 0.074692123 -235.37618 0 1713300 -235.37618 -235.37618 -0.0029264598 -0.0027399753 -0.0066652821 0.00062587799 -235.37618 0 1713400 -235.37618 -235.37618 -0.0059738767 0.0029851991 -0.0045035718 -0.016403258 -235.37618 0 1713500 -235.37618 -235.37618 0.0029407205 0.0023883719 0.0030189833 0.0034148064 -235.37618 0 1713588 -235.37618 -235.37618 2.0268199e-06 -3.473418e-05 0.0002820687 -0.00024125406 -235.37618 0 Loop time of 0.414598 on 1 procs for 769 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.371347659 -235.376179683 -235.376179683 Force two-norm initial, final = 0.774655 8.67464e-07 Force max component initial, final = 0.708845 6.04424e-07 Final line search alpha, max atom move = 1 6.04424e-07 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24859 | 0.24859 | 0.24859 | 0.0 | 59.96 Neigh | 0.093371 | 0.093371 | 0.093371 | 0.0 | 22.52 Comm | 0.030381 | 0.030381 | 0.030381 | 0.0 | 7.33 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.16 Other | | 0.04147 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 184 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713588 -235.41047 -235.41047 -120.94291 -80.628181 -19.267583 -262.93296 -235.41047 0 1713600 -235.41127 -235.41127 -18.451554 -3.0362643 11.254033 -63.57243 -235.41127 0 1713700 -235.41364 -235.41364 37.298711 29.346219 22.172089 60.377826 -235.41364 0 1713800 -235.414 -235.414 -8.7228567 -10.119837 -11.805408 -4.2433252 -235.414 0 1713900 -235.41409 -235.41409 -1.7357695 -0.34823307 1.1355022 -5.9945775 -235.41409 0 1714000 -235.41433 -235.41433 0.18035339 -0.24401523 0.45650562 0.32856978 -235.41433 0 1714100 -235.41434 -235.41434 0.00050704274 -0.0038447359 -0.1946029 0.19996876 -235.41434 0 1714200 -235.41434 -235.41434 0.1358271 0.15557482 0.13055495 0.12135155 -235.41434 0 1714300 -235.41434 -235.41434 0.018159531 0.15623129 0.16399076 -0.26574347 -235.41434 0 1714400 -235.41434 -235.41434 0.09079008 0.11650399 0.19583662 -0.039970368 -235.41434 0 1714500 -235.41434 -235.41434 0.0003388729 0.00060495277 -0.00010204265 0.00051370857 -235.41434 0 1714600 -235.41434 -235.41434 3.4473435e-05 6.5035666e-05 4.1799843e-05 -3.4152042e-06 -235.41434 0 1714700 -235.41434 -235.41434 -2.4884319e-06 -3.4351809e-06 -4.5735498e-06 5.4343486e-07 -235.41434 0 1714800 -235.41434 -235.41434 1.2377709e-07 1.4774529e-07 1.7846924e-07 4.511675e-08 -235.41434 0 1714900 -235.41434 -235.41434 -5.7786377e-08 -7.140592e-08 -8.881727e-08 -1.3135943e-08 -235.41434 0 1714909 -235.41434 -235.41434 6.1457826e-09 1.0782834e-08 1.5862608e-08 -8.2080948e-09 -235.41434 0 Loop time of 0.688588 on 1 procs for 1321 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.410473764 -235.414342283 -235.414342283 Force two-norm initial, final = 0.603509 5.52047e-11 Force max component initial, final = 0.563458 3.39727e-11 Final line search alpha, max atom move = 1 3.39727e-11 Iterations, force evaluations = 1321 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44623 | 0.44623 | 0.44623 | 0.0 | 64.80 Neigh | 0.13467 | 0.13467 | 0.13467 | 0.0 | 19.56 Comm | 0.031106 | 0.031106 | 0.031106 | 0.0 | 4.52 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.16 Other | | 0.07529 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 634 Dangerous builds = 556 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714909 -235.44163 -235.44163 -51.267091 -36.755497 37.892551 -154.93833 -235.44163 0 1715000 -235.44322 -235.44322 -2.5852631 -2.3756567 -3.5378774 -1.842255 -235.44322 0 1715100 -235.44324 -235.44324 0.030108677 0.17775376 -0.13881827 0.051390543 -235.44324 0 1715200 -235.44324 -235.44324 0.12912143 0.1700703 0.085137538 0.13215645 -235.44324 0 1715300 -235.44324 -235.44324 -0.029433493 -0.03541316 -0.026307837 -0.026579481 -235.44324 0 1715400 -235.44324 -235.44324 -0.015092173 -0.0080855057 -0.017789276 -0.019401737 -235.44324 0 1715500 -235.44324 -235.44324 -0.0077745241 -0.034486971 0.0020006819 0.0091627168 -235.44324 0 1715600 -235.44324 -235.44324 -0.0038012553 0.0040849141 -0.0076795581 -0.0078091218 -235.44324 0 1715700 -235.44324 -235.44324 0.0048924997 0.0048176578 0.0047936606 0.0050661806 -235.44324 0 1715765 -235.44324 -235.44324 -0.0033992182 -0.0035242635 -0.0036582496 -0.0030151416 -235.44324 0 Loop time of 0.298394 on 1 procs for 856 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.441632845 -235.44323661 -235.44323661 Force two-norm initial, final = 0.360822 1.26654e-05 Force max component initial, final = 0.331949 7.83369e-06 Final line search alpha, max atom move = 1 7.83369e-06 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21474 | 0.21474 | 0.21474 | 0.0 | 71.97 Neigh | 0.026722 | 0.026722 | 0.026722 | 0.0 | 8.96 Comm | 0.014221 | 0.014221 | 0.014221 | 0.0 | 4.77 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.23 Other | | 0.0419 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 103 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 : 1715765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715765 -235.45713 -235.45713 16.712789 -5.4832015 74.184474 -18.562907 -235.45713 0 1715800 -235.45726 -235.45726 0.18066208 0.51452029 0.26361511 -0.23614917 -235.45726 0 1715900 -235.45727 -235.45727 0.20215739 0.21273574 0.16666918 0.22706726 -235.45727 0 1716000 -235.45727 -235.45727 -0.02572706 0.0068041441 -0.073615025 -0.0103703 -235.45727 0 1716100 -235.45727 -235.45727 0.0045519295 0.0053851321 0.013540158 -0.0052695016 -235.45727 0 1716159 -235.45727 -235.45727 0.0082186253 0.0130127 -0.0071960314 0.018839207 -235.45727 0 Loop time of 0.123513 on 1 procs for 394 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457132991 -235.457265107 -235.457265107 Force two-norm initial, final = 0.16583 5.15447e-05 Force max component initial, final = 0.158928 4.03691e-05 Final line search alpha, max atom move = 1 4.03691e-05 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09533 | 0.09533 | 0.09533 | 0.0 | 77.18 Neigh | 0.0046842 | 0.0046842 | 0.0046842 | 0.0 | 3.79 Comm | 0.0054643 | 0.0054643 | 0.0054643 | 0.0 | 4.42 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.05 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.23 Other | | 0.01768 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 26 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 : 1716159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716159 -235.45726 -235.45726 70.641793 19.035368 86.798833 106.09118 -235.45726 0 1716200 -235.4577 -235.4577 2.6787317 2.6826122 2.695763 2.6578197 -235.4577 0 1716300 -235.45773 -235.45773 -0.29131917 -0.44046794 -0.35509794 -0.078391612 -235.45773 0 1716400 -235.45773 -235.45773 -0.057194569 0.022750523 -0.12487596 -0.069458274 -235.45773 0 1716500 -235.45773 -235.45773 0.0055905209 0.0012687603 0.0090720331 0.0064307694 -235.45773 0 1716600 -235.45773 -235.45773 0.0034596365 0.0042246146 0.0027344095 0.0034198855 -235.45773 0 1716700 -235.45773 -235.45773 1.2017029e-05 9.6731308e-06 7.7165579e-06 1.8661398e-05 -235.45773 0 1716800 -235.45773 -235.45773 1.8959816e-08 -4.495273e-08 -3.175608e-07 4.1939298e-07 -235.45773 0 1716894 -235.45773 -235.45773 -2.1111061e-08 -2.3674071e-08 -2.9235051e-08 -1.0424062e-08 -235.45773 0 Loop time of 0.348899 on 1 procs for 735 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457256657 -235.457731103 -235.457731103 Force two-norm initial, final = 0.299297 8.58566e-11 Force max component initial, final = 0.227296 6.26286e-11 Final line search alpha, max atom move = 1 6.26286e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26621 | 0.26621 | 0.26621 | 0.0 | 76.30 Neigh | 0.014023 | 0.014023 | 0.014023 | 0.0 | 4.02 Comm | 0.028744 | 0.028744 | 0.028744 | 0.0 | 8.24 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.43 Other | | 0.03833 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1716894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716894 -235.45048 -235.45048 104.7472 40.719306 84.478697 189.04358 -235.45048 0 1716900 -235.45187 -235.45187 -61.323511 18.017352 -128.96563 -73.022251 -235.45187 0 1717000 -235.45215 -235.45215 -8.8142875 -5.8003608 -6.2422711 -14.400231 -235.45215 0 1717100 -235.45227 -235.45227 2.0182701 1.2537078 2.660838 2.1402645 -235.45227 0 1717200 -235.45228 -235.45228 -0.034325045 -0.045412035 -0.093245259 0.035682158 -235.45228 0 1717300 -235.45228 -235.45228 -0.047935844 -0.042837648 -0.039982824 -0.06098706 -235.45228 0 1717351 -235.45228 -235.45228 0.00089067451 0.00048089303 -0.0021218468 0.0043129773 -235.45228 0 Loop time of 0.205522 on 1 procs for 457 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.450476141 -235.452275977 -235.452275977 Force two-norm initial, final = 0.460076 1.04431e-05 Force max component initial, final = 0.405075 9.23946e-06 Final line search alpha, max atom move = 1 9.23946e-06 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12263 | 0.12263 | 0.12263 | 0.0 | 59.67 Neigh | 0.047833 | 0.047833 | 0.047833 | 0.0 | 23.27 Comm | 0.010983 | 0.010983 | 0.010983 | 0.0 | 5.34 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.19 Other | | 0.02359 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 256 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717351 -235.4425 -235.4425 78.208101 14.645374 66.90356 153.07537 -235.4425 0 1717400 -235.44357 -235.44357 -3.5037475 -6.545196 -5.0415722 1.0755258 -235.44357 0 1717500 -235.4436 -235.4436 -2.0566048 -1.5235304 -2.4324153 -2.2138688 -235.4436 0 1717600 -235.4436 -235.4436 -0.14717929 -0.41797843 -0.15519478 0.13163534 -235.4436 0 1717700 -235.4436 -235.4436 -0.091608841 -0.095305996 -0.1177523 -0.061768223 -235.4436 0 1717800 -235.4436 -235.4436 -0.02110054 0.051866975 -0.025928904 -0.08923969 -235.4436 0 1717900 -235.4436 -235.4436 -0.024137937 -0.016601143 -0.021085012 -0.034727657 -235.4436 0 1718000 -235.4436 -235.4436 -0.014206253 -0.016631633 -0.014648951 -0.011338175 -235.4436 0 1718100 -235.4436 -235.4436 8.1301204e-05 0.00016399197 0.00025918574 -0.0001792741 -235.4436 0 1718196 -235.4436 -235.4436 1.1128483e-07 -7.7084944e-07 5.2698979e-07 5.7771415e-07 -235.4436 0 Loop time of 0.320342 on 1 procs for 845 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.442495084 -235.443604326 -235.443604326 Force two-norm initial, final = 0.366308 5.0754e-09 Force max component initial, final = 0.328066 1.65274e-09 Final line search alpha, max atom move = 0.5 8.26369e-10 Iterations, force evaluations = 845 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23148 | 0.23148 | 0.23148 | 0.0 | 72.26 Neigh | 0.020823 | 0.020823 | 0.020823 | 0.0 | 6.50 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 4.26 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.04 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.21 Other | | 0.05357 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 105 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718196 -235.4279 -235.4279 23.094493 -45.196198 41.181068 73.298611 -235.4279 0 1718200 -235.42797 -235.42797 -44.467346 -34.644771 -71.128089 -27.629176 -235.42797 0 1718300 -235.42821 -235.42821 -0.72769034 -0.10972776 -0.31658247 -1.7567608 -235.42821 0 1718400 -235.42821 -235.42821 0.055580402 0.18441082 -0.014512173 -0.0031574362 -235.42821 0 1718500 -235.42821 -235.42821 0.0074569728 -0.045686034 0.039443141 0.028613812 -235.42821 0 1718600 -235.42821 -235.42821 0.0018149709 0.0018491404 0.0017529132 0.0018428589 -235.42821 0 1718700 -235.42821 -235.42821 -0.00079550274 -0.00083545492 -0.0008366224 -0.00071443089 -235.42821 0 1718800 -235.42821 -235.42821 0.00025966571 0.00029054454 0.00028159158 0.00020686101 -235.42821 0 1718876 -235.42821 -235.42821 1.3313937e-05 1.2161133e-07 7.6018314e-06 3.2218368e-05 -235.42821 0 Loop time of 0.383528 on 1 procs for 680 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.427895505 -235.428208106 -235.428208106 Force two-norm initial, final = 0.208126 7.28706e-08 Force max component initial, final = 0.157111 6.9045e-08 Final line search alpha, max atom move = 1 6.9045e-08 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22712 | 0.22712 | 0.22712 | 0.0 | 59.22 Neigh | 0.047045 | 0.047045 | 0.047045 | 0.0 | 12.27 Comm | 0.010673 | 0.010673 | 0.010673 | 0.0 | 2.78 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.15 Other | | 0.09801 | | | 25.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718876 -235.4399 -235.4399 -61.416437 -26.226609 -36.065908 -121.95679 -235.4399 0 1718900 -235.44053 -235.44053 -5.1930541 -2.6066717 -3.2405019 -9.7319887 -235.44053 0 1719000 -235.44058 -235.44058 -0.87834416 1.2490131 -0.24711544 -3.6369302 -235.44058 0 1719100 -235.44058 -235.44058 0.055171413 0.063102559 0.05609242 0.046319258 -235.44058 0 1719200 -235.44058 -235.44058 -0.0092945522 -0.0054721079 0.020701823 -0.043113371 -235.44058 0 1719300 -235.44058 -235.44058 -0.01247857 -0.0098001378 -0.01692344 -0.010712131 -235.44058 0 1719345 -235.44058 -235.44058 9.9956578e-06 5.0476158e-05 -7.9754601e-05 5.9265416e-05 -235.44058 0 Loop time of 0.177691 on 1 procs for 469 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.439899342 -235.440578887 -235.440578887 Force two-norm initial, final = 0.283487 9.601e-07 Force max component initial, final = 0.261413 3.34518e-07 Final line search alpha, max atom move = 1 3.34518e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1217 | 0.1217 | 0.1217 | 0.0 | 68.49 Neigh | 0.022834 | 0.022834 | 0.022834 | 0.0 | 12.85 Comm | 0.008882 | 0.008882 | 0.008882 | 0.0 | 5.00 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.05 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.23 Other | | 0.02378 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 94 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719345 -235.41824 -235.41824 -41.01938 -107.8634 -3.0054745 -12.189266 -235.41824 0 1719400 -235.41833 -235.41833 0.18774503 0.18472326 0.20578826 0.17272355 -235.41833 0 1719500 -235.41833 -235.41833 -0.25878339 -0.27999448 -0.2157038 -0.28065189 -235.41833 0 1719600 -235.41833 -235.41833 -0.013908536 0.0038651194 -0.036854654 -0.0087360737 -235.41833 0 1719700 -235.41833 -235.41833 -0.00216759 0.020360043 -0.019731639 -0.0071311741 -235.41833 0 1719800 -235.41833 -235.41833 -0.00035891527 -0.0010916371 0.00018119819 -0.00016630694 -235.41833 0 1719900 -235.41833 -235.41833 7.157354e-07 1.9755442e-05 5.3719672e-05 -7.1327908e-05 -235.41833 0 1720000 -235.41833 -235.41833 -6.6709973e-07 6.0507571e-07 -3.7424316e-06 1.1360567e-06 -235.41833 0 1720100 -235.41833 -235.41833 3.0788759e-08 3.4477569e-08 5.7657388e-10 5.7312135e-08 -235.41833 0 1720192 -235.41833 -235.41833 -7.7825997e-09 -2.5409861e-08 -5.0236002e-11 2.1122977e-09 -235.41833 0 Loop time of 0.333145 on 1 procs for 847 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.418242518 -235.418327172 -235.418327172 Force two-norm initial, final = 0.233032 6.93001e-11 Force max component initial, final = 0.231181 5.44846e-11 Final line search alpha, max atom move = 1 5.44846e-11 Iterations, force evaluations = 847 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23994 | 0.23994 | 0.23994 | 0.0 | 72.02 Neigh | 0.0026295 | 0.0026295 | 0.0026295 | 0.0 | 0.79 Comm | 0.01206 | 0.01206 | 0.01206 | 0.0 | 3.62 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.04 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.22 Other | | 0.07767 | | | 23.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 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 : 1720192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720192 -235.38788 -235.38788 -44.647639 -113.52999 -11.063779 -9.3491441 -235.38788 0 1720200 -235.38797 -235.38797 39.658088 39.720692 56.45939 22.79418 -235.38797 0 1720300 -235.38799 -235.38799 -0.28826437 -0.26614347 -0.21898408 -0.37966554 -235.38799 0 1720400 -235.38799 -235.38799 0.040565276 -0.0031954841 0.056881409 0.068009901 -235.38799 0 1720500 -235.38799 -235.38799 0.015240657 0.013787022 0.0078100943 0.024124853 -235.38799 0 1720600 -235.38799 -235.38799 0.0025103093 0.0017936131 0.0023707397 0.0033665751 -235.38799 0 1720700 -235.38799 -235.38799 4.2400764e-05 5.3422485e-05 3.4021404e-05 3.9758404e-05 -235.38799 0 1720800 -235.38799 -235.38799 1.9248319e-07 6.8536358e-08 6.2745828e-07 -1.1854508e-07 -235.38799 0 1720830 -235.38799 -235.38799 2.4826927e-09 -4.7209707e-09 -4.9847615e-08 6.2016663e-08 -235.38799 0 Loop time of 0.210774 on 1 procs for 638 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 = -235.387880832 -235.387988446 -235.387988446 Force two-norm initial, final = 0.245841 1.7843e-10 Force max component initial, final = 0.243303 1.3287e-10 Final line search alpha, max atom move = 1 1.3287e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16522 | 0.16522 | 0.16522 | 0.0 | 78.39 Neigh | 0.0034435 | 0.0034435 | 0.0034435 | 0.0 | 1.63 Comm | 0.0093834 | 0.0093834 | 0.0093834 | 0.0 | 4.45 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.05 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.25 Other | | 0.03209 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720830 -235.35382 -235.35382 -17.666632 -73.386122 -17.492532 37.878757 -235.35382 0 1720900 -235.35414 -235.35414 5.8066735 7.6257272 6.4574113 3.3368819 -235.35414 0 1721000 -235.35417 -235.35417 0.25568902 0.15909473 -0.060081647 0.66805398 -235.35417 0 1721100 -235.35417 -235.35417 0.23466358 -0.015430596 0.49530696 0.22411437 -235.35417 0 1721200 -235.35417 -235.35417 0.00014445443 -0.0043120095 0.0014938696 0.0032515031 -235.35417 0 1721214 -235.35417 -235.35417 -0.032044734 -0.027031578 -0.025964377 -0.043138248 -235.35417 0 Loop time of 0.176816 on 1 procs for 384 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353818558 -235.354174092 -235.354174092 Force two-norm initial, final = 0.185437 0.000123606 Force max component initial, final = 0.157255 9.24126e-05 Final line search alpha, max atom move = 1 9.24126e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10049 | 0.10049 | 0.10049 | 0.0 | 56.83 Neigh | 0.046803 | 0.046803 | 0.046803 | 0.0 | 26.47 Comm | 0.0097055 | 0.0097055 | 0.0097055 | 0.0 | 5.49 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.04 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.18 Other | | 0.01943 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 204 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721214 -235.32582 -235.32582 51.782954 33.390744 -7.827975 129.78609 -235.32582 0 1721300 -235.32725 -235.32725 6.412565 1.444738 4.2128868 13.58007 -235.32725 0 1721400 -235.32751 -235.32751 -0.17276704 -0.15094032 -0.40225567 0.034894863 -235.32751 0 1721500 -235.32752 -235.32752 -0.066245371 -0.20865495 -0.19066439 0.20058323 -235.32752 0 1721600 -235.32752 -235.32752 0.065673701 0.082667275 0.051543038 0.062810789 -235.32752 0 1721700 -235.32752 -235.32752 0.018496429 0.050996699 0.0077661971 -0.0032736079 -235.32752 0 1721800 -235.32752 -235.32752 0.0085306724 0.017178174 0.011476515 -0.0030626723 -235.32752 0 1721900 -235.32752 -235.32752 0.0040216009 -0.00041994366 0.0018768786 0.010607868 -235.32752 0 1721969 -235.32752 -235.32752 -0.0019718544 -0.0027735171 -0.0019142559 -0.0012277901 -235.32752 0 Loop time of 0.299878 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 = -235.325824956 -235.32752132 -235.32752132 Force two-norm initial, final = 0.29797 8.37157e-06 Force max component initial, final = 0.278105 5.94209e-06 Final line search alpha, max atom move = 1 5.94209e-06 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19362 | 0.19362 | 0.19362 | 0.0 | 64.57 Neigh | 0.052916 | 0.052916 | 0.052916 | 0.0 | 17.65 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 5.27 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.04 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.20 Other | | 0.0368 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 250 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721969 -235.31592 -235.31592 86.01351 108.58928 -9.7459587 159.19721 -235.31592 0 1722000 -235.31807 -235.31807 -1.2051728 -23.014275 10.041948 9.3568085 -235.31807 0 1722100 -235.31818 -235.31818 1.486243 2.2033371 -0.82136257 3.0767546 -235.31818 0 1722200 -235.3182 -235.3182 0.16414532 0.20629104 0.084468211 0.20167672 -235.3182 0 1722300 -235.3182 -235.3182 -0.030111693 -0.014328771 -0.033625287 -0.042381022 -235.3182 0 1722400 -235.3182 -235.3182 3.5432587e-05 -0.0011963377 0.0013159217 -1.3286291e-05 -235.3182 0 1722434 -235.3182 -235.3182 0.00019845658 0.00018509312 0.00016862475 0.00024165186 -235.3182 0 Loop time of 0.342551 on 1 procs for 465 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.315922703 -235.318198702 -235.318198702 Force two-norm initial, final = 0.422617 7.56433e-07 Force max component initial, final = 0.341192 5.17837e-07 Final line search alpha, max atom move = 1 5.17837e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26163 | 0.26163 | 0.26163 | 0.0 | 76.38 Neigh | 0.043425 | 0.043425 | 0.043425 | 0.0 | 12.68 Comm | 0.0090549 | 0.0090549 | 0.0090549 | 0.0 | 2.64 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.12 Other | | 0.02789 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 109 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722434 -235.31787 -235.31787 4.6006469 5.871254 -1.884433 9.8151196 -235.31787 0 1722500 -235.31788 -235.31788 -0.10165917 -0.11528286 -0.094022048 -0.095672594 -235.31788 0 1722600 -235.31788 -235.31788 -0.028272189 -0.03249604 -0.069536375 0.017215849 -235.31788 0 1722700 -235.31788 -235.31788 -0.0019688998 -0.0025295781 0.0010327975 -0.0044099188 -235.31788 0 1722800 -235.31788 -235.31788 -0.0028605541 -0.0034767744 -0.0028038826 -0.0023010053 -235.31788 0 1722900 -235.31788 -235.31788 -4.9547833e-07 1.4990656e-05 -1.2985697e-05 -3.4913935e-06 -235.31788 0 1722949 -235.31788 -235.31788 -1.5134487e-07 -1.4410033e-08 -1.9477751e-07 -2.4484707e-07 -235.31788 0 Loop time of 0.32128 on 1 procs for 515 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.317872396 -235.317881369 -235.317881369 Force two-norm initial, final = 0.0255347 2.0327e-09 Force max component initial, final = 0.0210414 5.24889e-10 Final line search alpha, max atom move = 0.5 2.62445e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2831 | 0.2831 | 0.2831 | 0.0 | 88.12 Neigh | 0.0045788 | 0.0045788 | 0.0045788 | 0.0 | 1.43 Comm | 0.0076847 | 0.0076847 | 0.0076847 | 0.0 | 2.39 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.13 Other | | 0.02542 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1722949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722949 -235.322 -235.322 -48.229593 -62.527382 11.132687 -93.294085 -235.322 0 1723000 -235.32277 -235.32277 14.326809 9.3285507 11.843124 21.808752 -235.32277 0 1723100 -235.32285 -235.32285 -7.5822283 -10.104363 -8.7924647 -3.8498572 -235.32285 0 1723200 -235.32296 -235.32296 -1.1030114 -2.68019 -1.9549024 1.3260582 -235.32296 0 1723300 -235.32299 -235.32299 0.19017657 0.069940234 0.11420764 0.38638185 -235.32299 0 1723400 -235.32299 -235.32299 -0.19822852 -0.50092775 -0.2284257 0.13466788 -235.32299 0 1723500 -235.32299 -235.32299 -0.14074617 -0.062072965 -0.061086992 -0.29907855 -235.32299 0 1723600 -235.32299 -235.32299 -0.015321723 0.0058134456 -0.033350287 -0.018428327 -235.32299 0 1723700 -235.32299 -235.32299 0.025029119 0.014580978 0.032392272 0.028114106 -235.32299 0 1723800 -235.32299 -235.32299 0.0027632368 -0.00084067003 0.017294293 -0.0081639128 -235.32299 0 1723900 -235.32299 -235.32299 0.0047840128 0.012257228 0.0030905838 -0.00099577349 -235.32299 0 1724000 -235.32299 -235.32299 0.0038573992 0.0029067537 0.002647918 0.0060175257 -235.32299 0 1724100 -235.32299 -235.32299 0.00039627289 0.00061260092 0.00020552742 0.00037069033 -235.32299 0 1724200 -235.32299 -235.32299 5.0167526e-08 3.1962393e-07 4.6786147e-09 -1.7379996e-07 -235.32299 0 1724300 -235.32299 -235.32299 -2.5718119e-10 -5.0434502e-11 -2.1139388e-09 1.3928297e-09 -235.32299 0 1724314 -235.32299 -235.32299 -2.0193597e-11 -4.7418069e-10 -7.0309254e-10 1.1166924e-09 -235.32299 0 Loop time of 0.557941 on 1 procs for 1365 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.322004826 -235.322994298 -235.322994298 Force two-norm initial, final = 0.247602 3.84912e-12 Force max component initial, final = 0.200004 2.39421e-12 Final line search alpha, max atom move = 1 2.39421e-12 Iterations, force evaluations = 1365 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36417 | 0.36417 | 0.36417 | 0.0 | 65.27 Neigh | 0.094885 | 0.094885 | 0.094885 | 0.0 | 17.01 Comm | 0.02855 | 0.02855 | 0.02855 | 0.0 | 5.12 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.04 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.21 Other | | 0.06892 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 436 Dangerous builds = 379 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724314 -235.34278 -235.34278 -72.272767 -77.22506 18.788935 -158.38218 -235.34278 0 1724400 -235.34515 -235.34515 3.4332174 22.047823 11.055324 -22.803495 -235.34515 0 1724500 -235.34528 -235.34528 -1.8767456 -3.9985582 0.87785232 -2.5095309 -235.34528 0 1724600 -235.34529 -235.34529 0.0021176881 0.00032610188 -0.012489494 0.018516457 -235.34529 0 1724700 -235.34529 -235.34529 -0.0087047252 -0.01162262 -0.0056082749 -0.0088832808 -235.34529 0 1724800 -235.34529 -235.34529 0.0089963588 0.01118401 0.0087906261 0.0070144407 -235.34529 0 1724900 -235.34529 -235.34529 -0.00012198575 -0.00070366202 -0.000216205 0.00055390977 -235.34529 0 1725000 -235.34529 -235.34529 -3.0183841e-06 -1.2591916e-06 -5.1013487e-07 -7.2858257e-06 -235.34529 0 1725030 -235.34529 -235.34529 2.9730494e-08 3.9800958e-08 -4.1658638e-08 9.1049162e-08 -235.34529 0 Loop time of 0.287093 on 1 procs for 716 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.342782153 -235.345288264 -235.345288264 Force two-norm initial, final = 0.390595 9.52359e-09 Force max component initial, final = 0.339476 2.1865e-09 Final line search alpha, max atom move = 0.5 1.09325e-09 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18716 | 0.18716 | 0.18716 | 0.0 | 65.19 Neigh | 0.048961 | 0.048961 | 0.048961 | 0.0 | 17.05 Comm | 0.014523 | 0.014523 | 0.014523 | 0.0 | 5.06 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.04 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.21 Other | | 0.03574 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 225 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725030 -235.37772 -235.37772 -7.8531524 34.960904 14.3321 -72.852461 -235.37772 0 1725100 -235.37838 -235.37838 -3.946334 -5.8003632 -0.91796717 -5.1206717 -235.37838 0 1725200 -235.37838 -235.37838 -0.019937287 0.02122665 -0.040467076 -0.040571435 -235.37838 0 1725300 -235.37838 -235.37838 -0.077486909 -0.018928249 -0.16757546 -0.045957017 -235.37838 0 1725400 -235.37838 -235.37838 -0.0044748259 -0.06561313 -0.13607585 0.1882645 -235.37838 0 1725500 -235.37838 -235.37838 -0.02508799 -0.0016147672 -0.022348633 -0.051300569 -235.37838 0 1725600 -235.37838 -235.37838 -0.0014330788 0.00089224606 -0.0015900214 -0.0036014609 -235.37838 0 1725653 -235.37838 -235.37838 -0.0058752203 -0.0087199183 -0.0076983041 -0.0012074386 -235.37838 0 Loop time of 0.267639 on 1 procs for 623 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.377721405 -235.37837973 -235.37837973 Force two-norm initial, final = 0.184662 2.50819e-05 Force max component initial, final = 0.156113 1.86824e-05 Final line search alpha, max atom move = 1 1.86824e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20386 | 0.20386 | 0.20386 | 0.0 | 76.17 Neigh | 0.0095537 | 0.0095537 | 0.0095537 | 0.0 | 3.57 Comm | 0.0098958 | 0.0098958 | 0.0098958 | 0.0 | 3.70 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.19 Other | | 0.04373 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 1725653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725653 -235.4103 -235.4103 37.248221 102.88057 11.249459 -2.385364 -235.4103 0 1725700 -235.41043 -235.41043 -0.038950876 -0.015868755 -0.068529129 -0.032454745 -235.41043 0 1725800 -235.41043 -235.41043 0.0062982009 0.058517619 -0.034592929 -0.005030088 -235.41043 0 1725900 -235.41043 -235.41043 -8.4969903e-05 0.00019819376 -0.00012324273 -0.00032986074 -235.41043 0 1726000 -235.41043 -235.41043 -0.00028210755 -0.00035839186 -0.00028709739 -0.00020083338 -235.41043 0 1726100 -235.41043 -235.41043 -3.8069749e-05 -2.0878989e-06 -1.780616e-05 -9.4315187e-05 -235.41043 0 1726200 -235.41043 -235.41043 -3.1426341e-05 -4.266529e-05 -3.9692521e-05 -1.1921211e-05 -235.41043 0 1726300 -235.41043 -235.41043 2.0425763e-07 -1.1949049e-06 -2.7563622e-07 2.083314e-06 -235.41043 0 1726400 -235.41043 -235.41043 -5.1620886e-08 -2.3619122e-07 -7.0834417e-08 1.5216298e-07 -235.41043 0 1726500 -235.41043 -235.41043 -5.9690223e-08 -3.7685927e-08 -1.2667867e-07 -1.4706074e-08 -235.41043 0 1726600 -235.41043 -235.41043 7.6109552e-09 -1.4556042e-08 2.2885338e-08 1.4503569e-08 -235.41043 0 1726655 -235.41043 -235.41043 -1.8453813e-08 -6.2793197e-08 1.637674e-08 -8.9449813e-09 -235.41043 0 Loop time of 0.353234 on 1 procs for 1002 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.410297248 -235.410431286 -235.410431286 Force two-norm initial, final = 0.222955 1.43568e-10 Force max component initial, final = 0.220454 1.34499e-10 Final line search alpha, max atom move = 1 1.34499e-10 Iterations, force evaluations = 1002 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28542 | 0.28542 | 0.28542 | 0.0 | 80.80 Neigh | 0.0027266 | 0.0027266 | 0.0027266 | 0.0 | 0.77 Comm | 0.014464 | 0.014464 | 0.014464 | 0.0 | 4.09 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.04 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.25 Other | | 0.04959 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 1726655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726655 -235.43509 -235.43509 46.502487 114.69006 6.9200452 17.897352 -235.43509 0 1726700 -235.43518 -235.43518 -0.071283036 -1.7122982 0.2156707 1.2827784 -235.43518 0 1726800 -235.43518 -235.43518 -0.04928533 -0.027427125 -0.018804416 -0.10162445 -235.43518 0 1726835 -235.43518 -235.43518 0.016800073 -0.0072341992 0.018465704 0.039168716 -235.43518 0 Loop time of 0.070188 on 1 procs for 180 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 = -235.435089914 -235.435178332 -235.435178332 Force two-norm initial, final = 0.249432 9.76598e-05 Force max component initial, final = 0.245781 8.39594e-05 Final line search alpha, max atom move = 1 8.39594e-05 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050243 | 0.050243 | 0.050243 | 0.0 | 71.58 Neigh | 0.0066879 | 0.0066879 | 0.0066879 | 0.0 | 9.53 Comm | 0.0033219 | 0.0033219 | 0.0033219 | 0.0 | 4.73 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Modify | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.22 Other | | 0.009719 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726835 -235.45109 -235.45109 16.822307 76.285996 -10.160903 -15.658171 -235.45109 0 1726900 -235.45119 -235.45119 -4.9434428 -4.627164 -4.6703553 -5.5328091 -235.45119 0 1727000 -235.4512 -235.4512 0.032906504 0.015330777 0.040357221 0.043031515 -235.4512 0 1727082 -235.4512 -235.4512 4.0298181e-05 -1.7048388e-05 4.1302502e-05 9.6640429e-05 -235.4512 0 Loop time of 0.131064 on 1 procs for 247 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.451092672 -235.451201432 -235.451201432 Force two-norm initial, final = 0.169354 8.86485e-07 Force max component initial, final = 0.163498 2.07167e-07 Final line search alpha, max atom move = 0.5 1.03583e-07 Iterations, force evaluations = 247 493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069999 | 0.069999 | 0.069999 | 0.0 | 53.41 Neigh | 0.039454 | 0.039454 | 0.039454 | 0.0 | 30.10 Comm | 0.0075769 | 0.0075769 | 0.0075769 | 0.0 | 5.78 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.19 Other | | 0.01375 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 174 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 : 1727082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727082 -235.4598 -235.4598 -35.482992 15.088069 -37.552887 -83.984157 -235.4598 0 1727100 -235.46024 -235.46024 7.0708059 6.6655309 6.6036059 7.9432809 -235.46024 0 1727200 -235.4603 -235.4603 -0.10184906 0.13486163 -0.33851078 -0.10189804 -235.4603 0 1727300 -235.4603 -235.4603 -0.24550239 -0.13849461 -0.24714647 -0.3508661 -235.4603 0 1727400 -235.4603 -235.4603 -0.10792312 -0.11188744 -0.063156086 -0.14872582 -235.4603 0 1727500 -235.4603 -235.4603 0.00010574679 0.031840093 -0.0077581925 -0.023764661 -235.4603 0 1727600 -235.4603 -235.4603 0.00036441218 0.0031427964 -0.003199974 0.0011504142 -235.4603 0 1727645 -235.4603 -235.4603 -0.0010767633 -0.00056483423 -0.0017473451 -0.00091811065 -235.4603 0 Loop time of 0.191526 on 1 procs for 563 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 = -235.459797176 -235.460303993 -235.460303993 Force two-norm initial, final = 0.204397 6.36863e-06 Force max component initial, final = 0.180006 3.74522e-06 Final line search alpha, max atom move = 1 3.74522e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14014 | 0.14014 | 0.14014 | 0.0 | 73.17 Neigh | 0.015687 | 0.015687 | 0.015687 | 0.0 | 8.19 Comm | 0.0090237 | 0.0090237 | 0.0090237 | 0.0 | 4.71 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.05 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.23 Other | | 0.02614 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 72 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 : 1727645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727645 -235.46465 -235.46465 -75.459294 -27.849408 -61.474396 -137.05408 -235.46465 0 1727700 -235.46579 -235.46579 2.5631394 2.0058627 2.0286774 3.654878 -235.46579 0 1727800 -235.46584 -235.46584 -0.16111693 1.682856 0.66532979 -2.8315366 -235.46584 0 1727900 -235.46584 -235.46584 0.0016059372 0.032017238 0.033629787 -0.060829213 -235.46584 0 1728000 -235.46584 -235.46584 0.0036162851 0.0054281967 0.00066301213 0.0047576463 -235.46584 0 1728100 -235.46584 -235.46584 -6.1993423e-05 0.0013150485 -0.0015009599 -6.8949882e-08 -235.46584 0 1728153 -235.46584 -235.46584 0.0011249894 0.0011004091 0.00099341647 0.0012811424 -235.46584 0 Loop time of 0.182258 on 1 procs for 508 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 = -235.464652861 -235.465840065 -235.465840065 Force two-norm initial, final = 0.333239 4.34543e-06 Force max component initial, final = 0.293735 2.74643e-06 Final line search alpha, max atom move = 1 2.74643e-06 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12721 | 0.12721 | 0.12721 | 0.0 | 69.79 Neigh | 0.022345 | 0.022345 | 0.022345 | 0.0 | 12.26 Comm | 0.0088406 | 0.0088406 | 0.0088406 | 0.0 | 4.85 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.04 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.25 Other | | 0.02334 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 122 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 : 1728153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728153 -235.46601 -235.46601 -57.468156 -15.540129 -68.995209 -87.869129 -235.46601 0 1728200 -235.46635 -235.46635 -5.9960654 -3.1118462 -7.1734354 -7.7029146 -235.46635 0 1728300 -235.46636 -235.46636 0.42758364 0.83057001 0.75208028 -0.29989938 -235.46636 0 1728400 -235.46636 -235.46636 -0.042062483 0.053427762 -0.069487589 -0.11012762 -235.46636 0 1728500 -235.46636 -235.46636 -0.0090850373 -0.0062349264 -0.022988382 0.0019681968 -235.46636 0 1728600 -235.46636 -235.46636 -3.1517711e-05 -3.7097581e-05 -4.650986e-05 -1.0945694e-05 -235.46636 0 1728691 -235.46636 -235.46636 -1.5137728e-07 2.4018604e-06 4.2889871e-07 -3.284891e-06 -235.46636 0 Loop time of 0.196148 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466012401 -235.466361465 -235.466361465 Force two-norm initial, final = 0.244148 1.02733e-08 Force max component initial, final = 0.188294 7.03958e-09 Final line search alpha, max atom move = 1 7.03958e-09 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14423 | 0.14423 | 0.14423 | 0.0 | 73.53 Neigh | 0.015182 | 0.015182 | 0.015182 | 0.0 | 7.74 Comm | 0.0090194 | 0.0090194 | 0.0090194 | 0.0 | 4.60 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.24 Other | | 0.02716 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 Neighbor list builds = 62 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728691 -235.45492 -235.45492 -2.8740557 16.277033 -63.831407 38.932207 -235.45492 0 1728700 -235.45509 -235.45509 -8.0497994 -6.2584811 -10.22452 -7.6663975 -235.45509 0 1728800 -235.45515 -235.45515 -0.24536773 -0.13903209 -0.16212325 -0.43494785 -235.45515 0 1728900 -235.45515 -235.45515 0.085774247 0.083355236 0.14422045 0.02974705 -235.45515 0 1729000 -235.45515 -235.45515 -0.035380354 -0.052629232 0.010730551 -0.064242381 -235.45515 0 1729100 -235.45515 -235.45515 0.030918236 0.06118238 0.046185797 -0.014613467 -235.45515 0 1729200 -235.45515 -235.45515 -0.00012699289 -0.00065378201 0.0013406212 -0.0010678178 -235.45515 0 1729300 -235.45515 -235.45515 -3.7216814e-05 5.9032852e-06 -2.1303479e-05 -9.6250249e-05 -235.45515 0 1729363 -235.45515 -235.45515 -3.1868954e-07 -4.806786e-07 4.6526555e-07 -9.4065558e-07 -235.45515 0 Loop time of 0.27102 on 1 procs for 672 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.454923336 -235.455152484 -235.455152484 Force two-norm initial, final = 0.166987 5.27401e-09 Force max component initial, final = 0.136769 2.01503e-09 Final line search alpha, max atom move = 1 2.01503e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20465 | 0.20465 | 0.20465 | 0.0 | 75.51 Neigh | 0.0037019 | 0.0037019 | 0.0037019 | 0.0 | 1.37 Comm | 0.02679 | 0.02679 | 0.02679 | 0.0 | 9.88 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.05 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.25 Other | | 0.03509 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1729363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729363 -235.42902 -235.42902 53.300211 39.351522 -42.946164 163.49528 -235.42902 0 1729400 -235.43071 -235.43071 2.620219 5.0770503 4.1764022 -1.3927954 -235.43071 0 1729500 -235.43075 -235.43075 0.96198772 1.039476 0.84985734 0.99662982 -235.43075 0 1729600 -235.43075 -235.43075 0.06793819 -0.0015679792 0.26907897 -0.063696418 -235.43075 0 1729700 -235.43075 -235.43075 0.15935868 0.092617724 0.16666136 0.21879697 -235.43075 0 1729800 -235.43075 -235.43075 0.0016587808 0.0027160564 0.0017122976 0.00054798849 -235.43075 0 1729900 -235.43075 -235.43075 0.00021797864 6.5079185e-05 4.1453365e-05 0.00054740338 -235.43075 0 1730000 -235.43075 -235.43075 1.1705856e-05 -4.4369543e-06 5.7536976e-05 -1.7982455e-05 -235.43075 0 1730100 -235.43075 -235.43075 2.7844864e-07 6.7508421e-07 2.3298344e-07 -7.2721732e-08 -235.43075 0 1730200 -235.43075 -235.43075 -1.8489082e-09 -3.4746091e-09 -3.5664719e-09 1.4943563e-09 -235.43075 0 1730211 -235.43075 -235.43075 9.348064e-09 1.6746967e-08 4.1883382e-10 1.0878391e-08 -235.43075 0 Loop time of 0.294062 on 1 procs for 848 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.42902486 -235.430749581 -235.430749581 Force two-norm initial, final = 0.382934 4.43745e-11 Force max component initial, final = 0.350303 3.58837e-11 Final line search alpha, max atom move = 1 3.58837e-11 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21927 | 0.21927 | 0.21927 | 0.0 | 74.57 Neigh | 0.016155 | 0.016155 | 0.016155 | 0.0 | 5.49 Comm | 0.0174 | 0.0174 | 0.0174 | 0.0 | 5.92 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.05 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.25 Other | | 0.04037 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730211 -235.39296 -235.39296 106.51115 65.568715 -6.6958623 260.66061 -235.39296 0 1730300 -235.39597 -235.39597 -5.7403769 -1.7155626 2.9547919 -18.46036 -235.39597 0 1730400 -235.39622 -235.39622 1.5060041 0.45265348 3.7208452 0.34451348 -235.39622 0 1730500 -235.39624 -235.39624 -0.8656007 -0.84001699 -1.2494754 -0.50730974 -235.39624 0 1730600 -235.39624 -235.39624 0.080749653 0.097732775 0.12298277 0.021533416 -235.39624 0 1730700 -235.39624 -235.39624 0.074578043 0.10862895 0.092867949 0.022237232 -235.39624 0 1730800 -235.39624 -235.39624 0.066214593 0.027041581 0.044821663 0.12678053 -235.39624 0 1730900 -235.39624 -235.39624 0.024500372 -0.030812156 0.084335851 0.019977421 -235.39624 0 1731000 -235.39624 -235.39624 -0.00053256878 -0.0043764902 0.010391845 -0.0076130616 -235.39624 0 1731100 -235.39624 -235.39624 -0.00074358552 -0.00091091683 -0.00072646703 -0.0005933727 -235.39624 0 1731153 -235.39624 -235.39624 -1.1289698e-05 -4.8811198e-05 -3.5658586e-06 1.8507962e-05 -235.39624 0 Loop time of 0.373383 on 1 procs for 942 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.39296149 -235.396240729 -235.396240729 Force two-norm initial, final = 0.590362 1.17528e-07 Force max component initial, final = 0.558521 1.04612e-07 Final line search alpha, max atom move = 1 1.04612e-07 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2451 | 0.2451 | 0.2451 | 0.0 | 65.64 Neigh | 0.061956 | 0.061956 | 0.061956 | 0.0 | 16.59 Comm | 0.018761 | 0.018761 | 0.018761 | 0.0 | 5.02 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.04 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.20 Other | | 0.04668 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 289 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731153 -235.35046 -235.35046 156.15595 87.222239 49.97309 331.27251 -235.35046 0 1731200 -235.35413 -235.35413 -2.8033089 -0.83999674 1.0043255 -8.5742555 -235.35413 0 1731300 -235.35444 -235.35444 8.5807715 6.746777 4.9842088 14.011329 -235.35444 0 1731400 -235.35455 -235.35455 -2.3549482 -2.6868023 -1.6923689 -2.6856735 -235.35455 0 1731500 -235.35455 -235.35455 -0.01724337 -0.087303392 -0.042143013 0.077716296 -235.35455 0 1731600 -235.35455 -235.35455 0.33449752 -0.077727905 0.84159921 0.23962125 -235.35455 0 1731700 -235.35455 -235.35455 0.20296845 0.41368117 0.17801882 0.017205384 -235.35455 0 1731800 -235.35455 -235.35455 0.048938004 0.049399935 0.011675586 0.08573849 -235.35455 0 1731900 -235.35455 -235.35455 0.0066989157 0.053662377 -0.042381317 0.0088156871 -235.35455 0 1732000 -235.35455 -235.35455 0.0011665755 -0.0012337375 0.00070248561 0.0040309783 -235.35455 0 1732046 -235.35455 -235.35455 0.0011763124 0.0013027026 0.00094341891 0.0012828156 -235.35455 0 Loop time of 0.412522 on 1 procs for 893 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.350459182 -235.354554682 -235.354554682 Force two-norm initial, final = 0.755664 4.70456e-06 Force max component initial, final = 0.709946 2.79295e-06 Final line search alpha, max atom move = 1 2.79295e-06 Iterations, force evaluations = 893 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23356 | 0.23356 | 0.23356 | 0.0 | 56.62 Neigh | 0.11158 | 0.11158 | 0.11158 | 0.0 | 27.05 Comm | 0.017957 | 0.017957 | 0.017957 | 0.0 | 4.35 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.18 Other | | 0.04855 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 278 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732046 -235.3033 -235.3033 185.49053 70.550523 106.803 379.11806 -235.3033 0 1732100 -235.30768 -235.30768 20.440229 15.597289 11.99113 33.732268 -235.30768 0 1732200 -235.30785 -235.30785 0.36488982 1.4753612 -1.0327361 0.65204433 -235.30785 0 1732300 -235.30787 -235.30787 0.030092205 0.036990873 0.031531179 0.021754563 -235.30787 0 1732400 -235.30787 -235.30787 -0.18552704 -0.094192166 -0.35673673 -0.10565222 -235.30787 0 1732500 -235.30787 -235.30787 -0.0040079689 -0.0079823428 -0.013850045 0.0098084812 -235.30787 0 1732600 -235.30787 -235.30787 -0.0032317893 0.0026433677 -0.010057571 -0.0022811648 -235.30787 0 1732700 -235.30787 -235.30787 -0.00077057754 -0.0030682731 0.00049234277 0.00026419771 -235.30787 0 1732800 -235.30787 -235.30787 -0.00011710696 -9.5259995e-05 -0.00011230616 -0.00014375472 -235.30787 0 1732815 -235.30787 -235.30787 -6.6550534e-06 -2.9285017e-06 -1.2087642e-05 -4.9490168e-06 -235.30787 0 Loop time of 0.507626 on 1 procs for 769 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.303298777 -235.307873219 -235.307873219 Force two-norm initial, final = 0.870716 4.42584e-07 Force max component initial, final = 0.812733 1.32367e-07 Final line search alpha, max atom move = 0.5 6.61835e-08 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33226 | 0.33226 | 0.33226 | 0.0 | 65.45 Neigh | 0.084627 | 0.084627 | 0.084627 | 0.0 | 16.67 Comm | 0.031057 | 0.031057 | 0.031057 | 0.0 | 6.12 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.15 Other | | 0.05878 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 176 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732815 -235.25526 -235.25526 230.65458 94.803034 151.24793 445.91278 -235.25526 0 1732900 -235.26162 -235.26162 8.6571695 6.768336 6.0282652 13.174907 -235.26162 0 1733000 -235.26172 -235.26172 -0.27658558 1.0895476 -0.46279618 -1.4565081 -235.26172 0 1733100 -235.26176 -235.26176 -4.1173996 -2.2932666 -6.0828256 -3.9761067 -235.26176 0 1733200 -235.26176 -235.26176 0.76101229 0.48739061 0.78029698 1.0153493 -235.26176 0 1733300 -235.26176 -235.26176 -0.033208668 -0.05273603 -0.056371337 0.0094813635 -235.26176 0 1733400 -235.26176 -235.26176 -0.0010577399 -0.00104263 -0.0046758812 0.0025452915 -235.26176 0 1733500 -235.26176 -235.26176 -0.00057675813 -0.000467432 -0.00042765168 -0.0008351907 -235.26176 0 1733600 -235.26176 -235.26176 2.2500104e-07 4.9057384e-06 9.3925825e-07 -5.1699935e-06 -235.26176 0 1733700 -235.26176 -235.26176 -3.8913765e-08 -6.6660867e-08 -2.2029392e-10 -4.9860134e-08 -235.26176 0 1733726 -235.26176 -235.26176 1.0952657e-08 1.0335785e-08 1.0720919e-08 1.1801266e-08 -235.26176 0 Loop time of 0.402047 on 1 procs for 911 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.255255665 -235.261761444 -235.261761444 Force two-norm initial, final = 1.04453 4.43374e-11 Force max component initial, final = 0.956259 2.53017e-11 Final line search alpha, max atom move = 1 2.53017e-11 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26772 | 0.26772 | 0.26772 | 0.0 | 66.59 Neigh | 0.060775 | 0.060775 | 0.060775 | 0.0 | 15.12 Comm | 0.020005 | 0.020005 | 0.020005 | 0.0 | 4.98 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.04 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.21 Other | | 0.05258 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 268 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733726 -235.21756 -235.21756 271.15865 126.57489 188.52712 498.37396 -235.21756 0 1733800 -235.22473 -235.22473 -3.9573631 -1.1067822 -0.64809154 -10.117215 -235.22473 0 1733900 -235.22506 -235.22506 -13.874923 -7.8134446 -9.2865064 -24.524819 -235.22506 0 1734000 -235.2252 -235.2252 3.6919564 3.1036464 3.4689864 4.5032363 -235.2252 0 1734100 -235.22523 -235.22523 -0.34141137 -1.2597532 0.82266468 -0.5871456 -235.22523 0 1734200 -235.22523 -235.22523 -0.11292857 -0.1315522 -0.088200077 -0.11903343 -235.22523 0 1734300 -235.22523 -235.22523 -0.090110107 -0.1920016 0.014803091 -0.093131812 -235.22523 0 1734400 -235.22523 -235.22523 -0.14523205 -0.0045092239 -0.37780858 -0.053378348 -235.22523 0 1734500 -235.22523 -235.22523 0.013134862 0.076678478 -0.0031837937 -0.034090099 -235.22523 0 1734600 -235.22523 -235.22523 0.0025339017 -0.0062179421 0.010582277 0.0032373707 -235.22523 0 1734612 -235.22523 -235.22523 -0.0015236637 -0.0025647622 -0.00073729443 -0.0012689345 -235.22523 0 Loop time of 0.850377 on 1 procs for 886 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.217559731 -235.225234373 -235.225234373 Force two-norm initial, final = 1.18978 8.43539e-06 Force max component initial, final = 1.06926 5.50744e-06 Final line search alpha, max atom move = 1 5.50744e-06 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.552 | 0.552 | 0.552 | 0.0 | 64.91 Neigh | 0.18173 | 0.18173 | 0.18173 | 0.0 | 21.37 Comm | 0.046891 | 0.046891 | 0.046891 | 0.0 | 5.51 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.10 Other | | 0.06874 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 377 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734612 -235.19384 -235.19384 286.25885 164.51447 200.83039 493.43168 -235.19384 0 1734700 -235.20028 -235.20028 -2.0395985 -4.2595283 -4.3185053 2.4592382 -235.20028 0 1734800 -235.20048 -235.20048 -6.5807004 -5.7106633 -6.1985737 -7.8328643 -235.20048 0 1734900 -235.2005 -235.2005 0.019259791 -0.28361179 0.058816846 0.28257432 -235.2005 0 1735000 -235.2005 -235.2005 0.028936631 -0.094959322 0.19095064 -0.0091814253 -235.2005 0 1735100 -235.2005 -235.2005 -0.008458961 -0.0062602402 0.028204657 -0.047321299 -235.2005 0 1735200 -235.2005 -235.2005 -0.0021316375 -0.00066297031 -0.0064614854 0.00072954335 -235.2005 0 1735239 -235.2005 -235.2005 0.017389721 0.031533388 0.020574688 6.1087463e-05 -235.2005 0 Loop time of 0.582526 on 1 procs for 627 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193836551 -235.200502908 -235.200502908 Force two-norm initial, final = 1.20866 8.09813e-05 Force max component initial, final = 1.05918 6.77335e-05 Final line search alpha, max atom move = 1 6.77335e-05 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32974 | 0.32974 | 0.32974 | 0.0 | 56.61 Neigh | 0.13023 | 0.13023 | 0.13023 | 0.0 | 22.36 Comm | 0.027458 | 0.027458 | 0.027458 | 0.0 | 4.71 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.09 Other | | 0.09446 | | | 16.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 281 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735239 -235.18507 -235.18507 337.80386 233.39956 236.76824 543.24379 -235.18507 0 1735300 -235.19184 -235.19184 -10.392776 -6.7704064 -6.6851719 -17.722751 -235.19184 0 1735400 -235.19257 -235.19257 -19.454296 -20.06333 -20.252454 -18.047104 -235.19257 0 1735500 -235.19263 -235.19263 0.45173747 0.35016687 0.27867236 0.72637318 -235.19263 0 1735600 -235.19263 -235.19263 0.07583111 0.00089982349 0.052986927 0.17360658 -235.19263 0 1735700 -235.19263 -235.19263 0.143659 0.24302001 0.13591145 0.052045543 -235.19263 0 1735800 -235.19263 -235.19263 -0.0076729863 0.00093514966 0.019441985 -0.043396093 -235.19263 0 1735900 -235.19263 -235.19263 -0.12848257 -0.14274098 -0.098876813 -0.14382993 -235.19263 0 1736000 -235.19263 -235.19263 0.0022474803 0.013668863 0.00028234047 -0.0072087629 -235.19263 0 1736100 -235.19263 -235.19263 0.029871387 0.029946564 0.032310086 0.027357513 -235.19263 0 1736200 -235.19263 -235.19263 0.0015603235 0.0013693876 0.0017190111 0.0015925718 -235.19263 0 1736252 -235.19263 -235.19263 2.8436072e-05 -0.00017989828 -0.00013425194 0.00039945843 -235.19263 0 Loop time of 0.653094 on 1 procs for 1013 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.185065155 -235.192634144 -235.192634144 Force two-norm initial, final = 1.3798 1.80394e-06 Force max component initial, final = 1.16667 8.57745e-07 Final line search alpha, max atom move = 1 8.57745e-07 Iterations, force evaluations = 1013 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4062 | 0.4062 | 0.4062 | 0.0 | 62.20 Neigh | 0.16433 | 0.16433 | 0.16433 | 0.0 | 25.16 Comm | 0.025025 | 0.025025 | 0.025025 | 0.0 | 3.83 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.15 Other | | 0.05641 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 320 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736252 -235.19178 -235.19178 279.19778 206.33736 225.9641 405.29187 -235.19178 0 1736300 -235.19408 -235.19408 21.950583 40.282482 41.284532 -15.715264 -235.19408 0 1736400 -235.19451 -235.19451 -0.87886791 -0.29272552 -0.24523765 -2.0986405 -235.19451 0 1736500 -235.19453 -235.19453 -0.014047066 -0.11532444 0.17705479 -0.10387155 -235.19453 0 1736600 -235.19453 -235.19453 0.21737347 0.06069622 0.26716275 0.32426143 -235.19453 0 1736700 -235.19453 -235.19453 -0.060032578 -0.12737278 -0.023569244 -0.029155709 -235.19453 0 1736800 -235.19453 -235.19453 -0.032470325 -0.031534109 -0.07916806 0.013291194 -235.19453 0 1736900 -235.19453 -235.19453 -0.0033409623 -0.0027350529 0.0016938371 -0.008981671 -235.19453 0 1737000 -235.19453 -235.19453 0.00095228379 -0.0034160388 -0.00075051895 0.0070234091 -235.19453 0 1737100 -235.19453 -235.19453 3.9857872e-05 7.1896611e-05 0.00022939443 -0.00018171743 -235.19453 0 1737200 -235.19453 -235.19453 3.93186e-07 -1.5230466e-06 2.5357736e-07 2.4490272e-06 -235.19453 0 1737300 -235.19453 -235.19453 -3.1592944e-08 -2.8885979e-08 -1.4128995e-08 -5.1763858e-08 -235.19453 0 1737394 -235.19453 -235.19453 5.0101761e-10 1.0196085e-09 5.1475194e-11 4.3196911e-10 -235.19453 0 Loop time of 0.434475 on 1 procs for 1142 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 = -235.191781401 -235.194533999 -235.194533999 Force two-norm initial, final = 1.09681 3.00152e-12 Force max component initial, final = 0.870852 2.19175e-12 Final line search alpha, max atom move = 1 2.19175e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31019 | 0.31019 | 0.31019 | 0.0 | 71.39 Neigh | 0.042168 | 0.042168 | 0.042168 | 0.0 | 9.71 Comm | 0.020775 | 0.020775 | 0.020775 | 0.0 | 4.78 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.04 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.23 Other | | 0.06015 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 182 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 : 1737394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737394 -235.19547 -235.19547 258.90233 199.72279 216.20077 360.78343 -235.19547 0 1737400 -235.1959 -235.1959 -46.090535 -94.931789 -100.82706 57.487246 -235.1959 0 1737500 -235.19737 -235.19737 -0.31592299 -3.1761962 -6.068311 8.2967382 -235.19737 0 1737600 -235.19742 -235.19742 -0.25647203 -0.12115001 -0.0060063072 -0.64225979 -235.19742 0 1737700 -235.19742 -235.19742 0.05912235 0.054242726 0.092203328 0.030920997 -235.19742 0 1737800 -235.19742 -235.19742 0.017429231 0.037637938 -0.0068343199 0.021484075 -235.19742 0 1737900 -235.19742 -235.19742 0.0082650109 0.0081284024 0.0034823063 0.013184324 -235.19742 0 1738000 -235.19742 -235.19742 0.039985184 0.012438762 0.10027053 0.0072462577 -235.19742 0 1738100 -235.19742 -235.19742 0.0032552445 0.0020778317 0.0046153422 0.0030725596 -235.19742 0 1738200 -235.19742 -235.19742 0.003650022 0.0028382916 0.0033853524 0.004726422 -235.19742 0 1738300 -235.19742 -235.19742 2.0416291e-05 2.0514974e-05 1.6564784e-05 2.4169116e-05 -235.19742 0 1738400 -235.19742 -235.19742 3.4781252e-08 3.5430993e-08 4.5973584e-08 2.2939179e-08 -235.19742 0 1738409 -235.19742 -235.19742 -1.8320564e-08 -2.2042375e-08 -2.1656916e-08 -1.1262402e-08 -235.19742 0 Loop time of 0.387355 on 1 procs for 1015 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 = -235.195469785 -235.197421118 -235.197421118 Force two-norm initial, final = 1.00514 8.72026e-11 Force max component initial, final = 0.775504 4.73967e-11 Final line search alpha, max atom move = 1 4.73967e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26266 | 0.26266 | 0.26266 | 0.0 | 67.81 Neigh | 0.05385 | 0.05385 | 0.05385 | 0.0 | 13.90 Comm | 0.019273 | 0.019273 | 0.019273 | 0.0 | 4.98 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.05 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.23 Other | | 0.05049 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 213 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738409 -235.19905 -235.19905 232.75791 185.26197 194.7766 318.23516 -235.19905 0 1738500 -235.2003 -235.2003 9.0586349 6.7014138 6.6790651 13.795426 -235.2003 0 1738600 -235.20043 -235.20043 -3.5834307 -2.2533732 -2.3494287 -6.1474902 -235.20043 0 1738700 -235.20049 -235.20049 -4.3593101 -5.0841983 -3.9391342 -4.0545976 -235.20049 0 1738800 -235.20049 -235.20049 -0.27320612 -0.070908796 -0.70252642 -0.046183149 -235.20049 0 1738900 -235.20049 -235.20049 0.010915622 0.011504554 0.017449311 0.0037930004 -235.20049 0 1739000 -235.20049 -235.20049 -0.00034860928 -0.0015851541 -0.00056058834 0.0010999146 -235.20049 0 1739002 -235.20049 -235.20049 0.011242002 0.013011782 0.0091312612 0.011582964 -235.20049 0 Loop time of 0.337895 on 1 procs for 593 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.199045883 -235.200491004 -235.200491004 Force two-norm initial, final = 0.899375 4.24725e-05 Force max component initial, final = 0.684281 2.79862e-05 Final line search alpha, max atom move = 1 2.79862e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16709 | 0.16709 | 0.16709 | 0.0 | 49.45 Neigh | 0.098539 | 0.098539 | 0.098539 | 0.0 | 29.16 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 5.26 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.05 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.15 Other | | 0.05383 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 428 Dangerous builds = 398 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739002 -235.20231 -235.20231 190.10456 155.61338 158.33421 256.36609 -235.20231 0 1739100 -235.20317 -235.20317 5.9421769 9.0700124 9.0728327 -0.3163144 -235.20317 0 1739200 -235.20323 -235.20323 1.4954437 1.905609 0.40550634 2.1752157 -235.20323 0 1739300 -235.20323 -235.20323 0.0031681037 0.043943692 -0.022676463 -0.011762917 -235.20323 0 1739400 -235.20323 -235.20323 -0.0014631284 -0.0045165461 -0.0013715025 0.0014986635 -235.20323 0 1739435 -235.20323 -235.20323 0.0022694359 0.010871977 0.00024701756 -0.0043106874 -235.20323 0 Loop time of 0.19525 on 1 procs for 433 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202314994 -235.203226714 -235.203226714 Force two-norm initial, final = 0.732314 3.46272e-05 Force max component initial, final = 0.551416 2.33891e-05 Final line search alpha, max atom move = 1 2.33891e-05 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11236 | 0.11236 | 0.11236 | 0.0 | 57.55 Neigh | 0.050727 | 0.050727 | 0.050727 | 0.0 | 25.98 Comm | 0.01051 | 0.01051 | 0.01051 | 0.0 | 5.38 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.18 Other | | 0.02123 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 226 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739435 -235.20466 -235.20466 124.2692 102.77186 103.55265 166.48308 -235.20466 0 1739500 -235.20502 -235.20502 -1.4426681 -1.3449655 -1.3464333 -1.6366055 -235.20502 0 1739600 -235.20503 -235.20503 0.50884031 1.1599651 -0.89202486 1.2585806 -235.20503 0 1739700 -235.20503 -235.20503 -0.046735873 -0.22014099 0.23423025 -0.15429688 -235.20503 0 1739800 -235.20503 -235.20503 -0.03572596 -0.046724404 -0.026979196 -0.033474282 -235.20503 0 1739900 -235.20503 -235.20503 4.5003536e-05 0.00038353922 -1.9900735e-05 -0.00022862788 -235.20503 0 1739939 -235.20503 -235.20503 -0.00069044873 -0.0011468692 -0.00038131614 -0.00054316088 -235.20503 0 Loop time of 0.210561 on 1 procs for 504 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204659451 -235.20503379 -235.20503379 Force two-norm initial, final = 0.478081 2.8628e-06 Force max component initial, final = 0.358176 2.46771e-06 Final line search alpha, max atom move = 1 2.46771e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14638 | 0.14638 | 0.14638 | 0.0 | 69.52 Neigh | 0.02542 | 0.02542 | 0.02542 | 0.0 | 12.07 Comm | 0.010184 | 0.010184 | 0.010184 | 0.0 | 4.84 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.04 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.22 Other | | 0.02801 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 124 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 : 1739939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739939 -235.2057 -235.2057 46.81666 38.174716 40.114928 62.160337 -235.2057 0 1740000 -235.20575 -235.20575 0.46557961 1.1262373 0.52594902 -0.25544752 -235.20575 0 1740100 -235.20575 -235.20575 0.18247264 0.16550048 0.24788989 0.13402757 -235.20575 0 1740200 -235.20575 -235.20575 0.00011024837 0.00024102015 -0.00030401465 0.00039373962 -235.20575 0 1740300 -235.20575 -235.20575 -2.5106237e-07 -1.1801971e-05 2.2295325e-05 -1.1246541e-05 -235.20575 0 1740315 -235.20575 -235.20575 -3.4723992e-06 2.9493066e-06 2.5999596e-05 -3.93661e-05 -235.20575 0 Loop time of 0.139349 on 1 procs for 376 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205704231 -235.205752776 -235.205752776 Force two-norm initial, final = 0.179743 1.03873e-07 Force max component initial, final = 0.133755 8.47096e-08 Final line search alpha, max atom move = 1 8.47096e-08 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10402 | 0.10402 | 0.10402 | 0.0 | 74.64 Neigh | 0.0088027 | 0.0088027 | 0.0088027 | 0.0 | 6.32 Comm | 0.006232 | 0.006232 | 0.006232 | 0.0 | 4.47 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.07 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.25 Other | | 0.01986 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 46 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 : 1740315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740315 -235.20528 -235.20528 -28.865288 -23.400032 -25.08067 -38.115163 -235.20528 0 1740400 -235.2053 -235.2053 0.0012671231 0.012129877 0.0067184654 -0.015046973 -235.2053 0 1740500 -235.2053 -235.2053 -0.028642598 -0.0099151053 -0.052153557 -0.023859133 -235.2053 0 1740600 -235.2053 -235.2053 -3.828421e-05 -3.2934045e-05 3.8784652e-05 -0.00012070324 -235.2053 0 1740672 -235.2053 -235.2053 3.0878798e-08 5.4064974e-08 9.5457959e-08 -5.6886539e-08 -235.2053 0 Loop time of 0.115143 on 1 procs for 357 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.205281416 -235.205299243 -235.205299243 Force two-norm initial, final = 0.110694 2.06061e-08 Force max component initial, final = 0.0820201 7.43807e-09 Final line search alpha, max atom move = 0.5 3.71904e-09 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088945 | 0.088945 | 0.088945 | 0.0 | 77.25 Neigh | 0.0042913 | 0.0042913 | 0.0042913 | 0.0 | 3.73 Comm | 0.0051551 | 0.0051551 | 0.0051551 | 0.0 | 4.48 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.08 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.25 Other | | 0.01637 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 20 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 : 1740672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740672 -235.20346 -235.20346 -110.54579 -92.463415 -93.245719 -145.92822 -235.20346 0 1740700 -235.20371 -235.20371 2.4614591 2.7507517 2.5104081 2.1232174 -235.20371 0 1740800 -235.20373 -235.20373 0.47918101 1.158638 -0.47284031 0.75174532 -235.20373 0 1740900 -235.20373 -235.20373 0.17305831 0.35173051 0.035501245 0.13194318 -235.20373 0 1741000 -235.20373 -235.20373 0.084355048 0.27404618 0.09261905 -0.11360009 -235.20373 0 1741100 -235.20373 -235.20373 0.00165353 -0.0020100384 0.0026068565 0.0043637719 -235.20373 0 1741200 -235.20373 -235.20373 2.8593283e-05 2.0302541e-05 2.295564e-05 4.2521668e-05 -235.20373 0 1741225 -235.20373 -235.20373 -2.4293185e-06 -1.6522291e-05 3.3610045e-05 -2.4375709e-05 -235.20373 0 Loop time of 0.273903 on 1 procs for 553 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203458512 -235.203733312 -235.203733312 Force two-norm initial, final = 0.423935 9.71967e-08 Force max component initial, final = 0.314012 7.23158e-08 Final line search alpha, max atom move = 1 7.23158e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18034 | 0.18034 | 0.18034 | 0.0 | 65.84 Neigh | 0.025454 | 0.025454 | 0.025454 | 0.0 | 9.29 Comm | 0.028344 | 0.028344 | 0.028344 | 0.0 | 10.35 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.17 Other | | 0.0392 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741225 -235.20039 -235.20039 -185.79919 -155.6464 -157.25273 -244.49844 -235.20039 0 1741300 -235.20116 -235.20116 0.73474732 0.055454689 1.1208935 1.0278937 -235.20116 0 1741400 -235.20117 -235.20117 -4.1183038 -2.4916984 -6.2628086 -3.6004044 -235.20117 0 1741500 -235.20117 -235.20117 -0.083325616 -0.095464052 -0.094338277 -0.060174519 -235.20117 0 1741600 -235.20117 -235.20117 -0.0027523924 -0.00036558111 0.0066295362 -0.014521132 -235.20117 0 1741700 -235.20117 -235.20117 1.8599743e-06 -3.2300097e-05 -2.2849161e-05 6.0729182e-05 -235.20117 0 1741760 -235.20117 -235.20117 -4.1450408e-07 -1.2932017e-06 -3.6526471e-08 8.6215925e-08 -235.20117 0 Loop time of 0.205053 on 1 procs for 535 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.200389307 -235.201172953 -235.201172953 Force two-norm initial, final = 0.711956 1.89876e-08 Force max component initial, final = 0.526044 8.80822e-09 Final line search alpha, max atom move = 0.5 4.40411e-09 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1396 | 0.1396 | 0.1396 | 0.0 | 68.08 Neigh | 0.027723 | 0.027723 | 0.027723 | 0.0 | 13.52 Comm | 0.010235 | 0.010235 | 0.010235 | 0.0 | 4.99 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.06 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.22 Other | | 0.02694 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 124 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 : 1741760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741760 -235.19684 -235.19684 -234.38473 -191.63074 -201.52592 -309.99753 -235.19684 0 1741800 -235.19806 -235.19806 -9.1270738 -6.575078 -6.9034296 -13.902714 -235.19806 0 1741900 -235.19813 -235.19813 0.0071121893 -0.14333754 -0.25306909 0.4177432 -235.19813 0 1742000 -235.19813 -235.19813 -0.068697384 -0.035909268 -0.052738119 -0.11744476 -235.19813 0 1742100 -235.19813 -235.19813 0.0082783053 -0.00046414138 0.012712881 0.012586177 -235.19813 0 1742200 -235.19813 -235.19813 0.0027253809 0.0027317611 0.0025956155 0.0028487661 -235.19813 0 1742300 -235.19813 -235.19813 0.00021520693 0.00021731912 0.00021906374 0.00020923792 -235.19813 0 1742369 -235.19813 -235.19813 3.3551199e-07 -9.2713334e-08 1.0187653e-07 9.9737278e-07 -235.19813 0 Loop time of 0.221371 on 1 procs for 609 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.196836262 -235.198129357 -235.198129357 Force two-norm initial, final = 0.898883 1.74059e-08 Force max component initial, final = 0.666813 3.58733e-09 Final line search alpha, max atom move = 0.5 1.79366e-09 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15107 | 0.15107 | 0.15107 | 0.0 | 68.24 Neigh | 0.030029 | 0.030029 | 0.030029 | 0.0 | 13.56 Comm | 0.011059 | 0.011059 | 0.011059 | 0.0 | 5.00 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.23 Other | | 0.02862 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 126 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 : 1742369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742369 -235.19339 -235.19339 -260.5492 -206.98764 -225.35715 -349.30282 -235.19339 0 1742400 -235.19481 -235.19481 -4.0699381 -0.13525644 0.020666934 -12.095225 -235.19481 0 1742500 -235.19491 -235.19491 7.7245189 5.2827889 5.2161019 12.674666 -235.19491 0 1742600 -235.19496 -235.19496 -6.2187348 -8.0469313 -8.1287477 -2.4805255 -235.19496 0 1742700 -235.195 -235.195 -1.5521986 0.55509837 0.62628895 -5.8379831 -235.195 0 1742800 -235.19514 -235.19514 -1.877754 -0.15574784 -1.9946547 -3.4828596 -235.19514 0 1742900 -235.19515 -235.19515 0.21417485 -0.13580785 0.51062866 0.26770373 -235.19515 0 1743000 -235.19515 -235.19515 -0.096605587 -0.069635206 -0.039428302 -0.18075325 -235.19515 0 1743100 -235.19515 -235.19515 -0.010674327 0.013017885 -0.050608284 0.0055674191 -235.19515 0 1743200 -235.19515 -235.19515 0.014579665 0.021770109 0.01950982 0.0024590669 -235.19515 0 1743300 -235.19515 -235.19515 -0.00063367038 -0.00065710497 -0.001704327 0.00046042079 -235.19515 0 1743400 -235.19515 -235.19515 -0.013616112 -0.014253144 -0.016081696 -0.010513495 -235.19515 0 1743440 -235.19515 -235.19515 3.0984102e-06 2.6226989e-05 -7.0390171e-05 5.3458413e-05 -235.19515 0 Loop time of 0.596218 on 1 procs for 1071 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.193388518 -235.195153525 -235.195153525 Force two-norm initial, final = 1.00209 4.91193e-07 Force max component initial, final = 0.751139 1.51333e-07 Final line search alpha, max atom move = 0.5 7.56665e-08 Iterations, force evaluations = 1071 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3226 | 0.3226 | 0.3226 | 0.0 | 54.11 Neigh | 0.17398 | 0.17398 | 0.17398 | 0.0 | 29.18 Comm | 0.030684 | 0.030684 | 0.030684 | 0.0 | 5.15 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.14 Other | | 0.06795 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 780 Dangerous builds = 743 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743440 -235.19072 -235.19072 -262.96075 -198.52488 -229.32829 -361.0291 -235.19072 0 1743500 -235.19185 -235.19185 -28.741671 -26.320179 -26.280128 -33.624707 -235.19185 0 1743600 -235.19232 -235.19232 -6.1464309 -14.69228 -15.429618 11.682605 -235.19232 0 1743700 -235.19249 -235.19249 8.137205 11.012248 11.317101 2.0822659 -235.19249 0 1743800 -235.19267 -235.19267 0.67586244 2.5171867 2.6796483 -3.1692476 -235.19267 0 1743900 -235.19281 -235.19281 -1.5616715 -1.3357647 -1.7615548 -1.5876951 -235.19281 0 1744000 -235.19282 -235.19282 -0.036195808 -0.045282919 -0.066460643 0.0031561396 -235.19282 0 1744100 -235.19282 -235.19282 0.019449964 0.048796611 -0.0029181127 0.012471394 -235.19282 0 1744187 -235.19282 -235.19282 0.00034367153 6.207038e-05 0.0016200725 -0.00065112826 -235.19282 0 Loop time of 0.46818 on 1 procs for 747 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 = -235.190721 -235.192817428 -235.192817428 Force two-norm initial, final = 1.01736 1.04355e-05 Force max component initial, final = 0.776095 3.48178e-06 Final line search alpha, max atom move = 1 3.48178e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21618 | 0.21618 | 0.21618 | 0.0 | 46.18 Neigh | 0.18055 | 0.18055 | 0.18055 | 0.0 | 38.56 Comm | 0.027622 | 0.027622 | 0.027622 | 0.0 | 5.90 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.04 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.15 Other | | 0.04296 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 788 Dangerous builds = 757 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744187 -235.19192 -235.19192 -292.84608 -207.93634 -231.71886 -438.88305 -235.19192 0 1744200 -235.19298 -235.19298 -60.14381 -7.953351 -7.1214443 -165.35663 -235.19298 0 1744300 -235.19528 -235.19528 27.967151 15.575986 15.371958 52.953508 -235.19528 0 1744400 -235.19604 -235.19604 -22.479419 -27.563768 -27.991827 -11.882663 -235.19604 0 1744500 -235.19635 -235.19635 -6.1737051 -0.22053208 -0.051972841 -18.24861 -235.19635 0 1744600 -235.19673 -235.19673 6.3219207 3.7198815 3.7287494 11.517131 -235.19673 0 1744700 -235.19676 -235.19676 -5.3859597 -6.6207947 -6.6982551 -2.8388292 -235.19676 0 1744800 -235.19679 -235.19679 -2.6976158 -0.7274925 -0.71892538 -6.6464295 -235.19679 0 1744900 -235.19701 -235.19701 -0.59951385 -0.81111019 0.68162138 -1.6690527 -235.19701 0 1745000 -235.19707 -235.19707 0.40344977 0.32447689 0.48505515 0.40081727 -235.19707 0 1745100 -235.19707 -235.19707 0.32649104 0.28798888 -0.045640158 0.73712439 -235.19707 0 1745200 -235.19707 -235.19707 -0.057737826 -0.057880078 -0.06416374 -0.051169661 -235.19707 0 1745300 -235.19707 -235.19707 -0.00016827047 -0.00073696399 -0.00066601281 0.00089816538 -235.19707 0 1745400 -235.19707 -235.19707 -8.6185708e-06 -4.2328628e-05 -0.00017518606 0.00019165897 -235.19707 0 1745416 -235.19707 -235.19707 1.9159752e-07 2.3061751e-08 -4.8316777e-06 5.3834086e-06 -235.19707 0 Loop time of 0.718216 on 1 procs for 1229 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.191917892 -235.197074601 -235.197074601 Force two-norm initial, final = 1.16314 2.08761e-08 Force max component initial, final = 0.943118 1.15698e-08 Final line search alpha, max atom move = 0.5 5.7849e-09 Iterations, force evaluations = 1229 2457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32921 | 0.32921 | 0.32921 | 0.0 | 45.84 Neigh | 0.28557 | 0.28557 | 0.28557 | 0.0 | 39.76 Comm | 0.040011 | 0.040011 | 0.040011 | 0.0 | 5.57 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.14 Other | | 0.06221 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 1191 Dangerous builds = 1085 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745416 -235.21157 -235.21157 -288.76493 -176.91647 -215.69525 -473.68306 -235.21157 0 1745500 -235.21558 -235.21558 -49.560527 -45.426704 -45.541959 -57.712918 -235.21558 0 1745600 -235.21699 -235.21699 -12.022414 -26.255895 -28.387711 18.576363 -235.21699 0 1745700 -235.2175 -235.2175 12.765625 16.890892 17.696203 3.709779 -235.2175 0 1745800 -235.21815 -235.21815 20.345824 36.443374 39.066784 -14.472685 -235.21815 0 1745900 -235.21842 -235.21842 2.7545449 4.9974067 1.2832698 1.9829582 -235.21842 0 1746000 -235.21845 -235.21845 -1.2199663 -2.4530043 0.4093423 -1.616237 -235.21845 0 1746100 -235.21846 -235.21846 0.2587859 0.087422883 0.37593005 0.31300478 -235.21846 0 1746200 -235.21846 -235.21846 -0.085319894 -0.10693487 -0.047281743 -0.10174307 -235.21846 0 1746300 -235.21846 -235.21846 -9.9772596e-05 -0.0013973928 0.0020901059 -0.0009920309 -235.21846 0 1746400 -235.21846 -235.21846 2.1628599e-05 -0.0016158808 0.00019449032 0.0014862763 -235.21846 0 1746472 -235.21846 -235.21846 -3.3369027e-05 1.3277171e-05 -0.00010618275 -7.2015058e-06 -235.21846 0 Loop time of 0.598329 on 1 procs for 1056 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.211568918 -235.218455512 -235.218455512 Force two-norm initial, final = 1.1904 2.53652e-06 Force max component initial, final = 1.01741 5.66065e-07 Final line search alpha, max atom move = 1 5.66065e-07 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31811 | 0.31811 | 0.31811 | 0.0 | 53.17 Neigh | 0.18282 | 0.18282 | 0.18282 | 0.0 | 30.55 Comm | 0.031169 | 0.031169 | 0.031169 | 0.0 | 5.21 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.16 Other | | 0.06511 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 772 Dangerous builds = 676 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746472 -235.24627 -235.24627 -239.06889 -118.20905 -178.26309 -420.73453 -235.24627 0 1746500 -235.2516 -235.2516 -8.4931191 0.83924144 6.5241971 -32.842796 -235.2516 0 1746600 -235.25214 -235.25214 -9.1065839 -10.832227 -11.640615 -4.8469094 -235.25214 0 1746700 -235.25223 -235.25223 -0.094846507 -0.40762305 0.082601825 0.040481705 -235.25223 0 1746800 -235.25227 -235.25227 0.20223778 0.53870649 0.01401405 0.053992798 -235.25227 0 1746900 -235.25227 -235.25227 0.2945655 0.16872528 0.3588461 0.35612513 -235.25227 0 1747000 -235.25227 -235.25227 0.00030872683 0.0021117749 0.0020628913 -0.0032484857 -235.25227 0 1747086 -235.25227 -235.25227 -0.00029185838 4.7186985e-05 -0.00012253576 -0.00080022638 -235.25227 0 Loop time of 0.298823 on 1 procs for 614 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 = -235.246270826 -235.252270366 -235.252270366 Force two-norm initial, final = 1.02307 1.95977e-06 Force max component initial, final = 0.903226 1.71832e-06 Final line search alpha, max atom move = 1 1.71832e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16536 | 0.16536 | 0.16536 | 0.0 | 55.34 Neigh | 0.083613 | 0.083613 | 0.083613 | 0.0 | 27.98 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 5.55 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.18 Other | | 0.03263 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 368 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747086 -235.29023 -235.29023 -236.1539 -107.88953 -172.53002 -428.04215 -235.29023 0 1747100 -235.2957 -235.2957 -3.748183 14.960059 -10.844216 -15.360391 -235.2957 0 1747200 -235.29618 -235.29618 19.960687 13.708717 9.7094826 36.463862 -235.29618 0 1747300 -235.29637 -235.29637 -9.3639457 -10.438967 -11.423965 -6.2289051 -235.29637 0 1747400 -235.29648 -235.29648 -2.0310956 0.62660741 2.5222854 -9.2421796 -235.29648 0 1747500 -235.29685 -235.29685 -7.0747384 -8.0667792 -0.13572267 -13.021713 -235.29685 0 1747600 -235.29694 -235.29694 2.3924032 3.9733756 0.53827468 2.6655592 -235.29694 0 1747700 -235.29694 -235.29694 0.080295315 0.42183399 0.18407298 -0.36502102 -235.29694 0 1747800 -235.29694 -235.29694 0.0014652484 0.0026699383 -0.0040920007 0.0058178075 -235.29694 0 1747900 -235.29694 -235.29694 -9.3416769e-05 -0.00077623186 0.00014048176 0.00035549979 -235.29694 0 1747969 -235.29694 -235.29694 0.00030346725 0.0010389191 -0.00053410659 0.00040558926 -235.29694 0 Loop time of 0.519502 on 1 procs for 883 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.290226942 -235.296940815 -235.296940815 Force two-norm initial, final = 1.02906 2.74438e-06 Force max component initial, final = 0.918473 2.22724e-06 Final line search alpha, max atom move = 1 2.22724e-06 Iterations, force evaluations = 883 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26592 | 0.26592 | 0.26592 | 0.0 | 51.19 Neigh | 0.17953 | 0.17953 | 0.17953 | 0.0 | 34.56 Comm | 0.026795 | 0.026795 | 0.026795 | 0.0 | 5.16 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.14 Other | | 0.04636 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 706 Dangerous builds = 620 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747969 -235.3397 -235.3397 -182.26265 -67.231179 -124.60265 -354.95411 -235.3397 0 1748000 -235.34299 -235.34299 -35.824949 -41.483599 -48.495443 -17.495806 -235.34299 0 1748100 -235.34362 -235.34362 -6.3902459 -2.9854622 0.4957245 -16.681 -235.34362 0 1748200 -235.34381 -235.34381 5.9589172 2.9811183 -0.086943616 14.982577 -235.34381 0 1748300 -235.3439 -235.3439 -8.3026118 -9.5505783 -11.22553 -4.1317267 -235.3439 0 1748400 -235.34396 -235.34396 -8.8633617 -1.6094629 6.1895821 -31.170204 -235.34396 0 1748500 -235.3442 -235.3442 -0.23462124 -0.24991383 0.54130126 -0.99525114 -235.3442 0 1748600 -235.34422 -235.34422 1.4985354 0.86562149 1.6968294 1.9331552 -235.34422 0 1748700 -235.34422 -235.34422 0.26405227 0.14764292 0.32403564 0.32047825 -235.34422 0 1748800 -235.34422 -235.34422 0.0062815688 0.0033377631 6.1295603e-05 0.015445648 -235.34422 0 1748900 -235.34422 -235.34422 0.0083118004 -0.0088168162 0.021804958 0.011947259 -235.34422 0 1749000 -235.34422 -235.34422 0.014202107 0.0057253622 0.021630545 0.015250415 -235.34422 0 1749075 -235.34422 -235.34422 0.00062322381 0.0010137611 0.00079444547 6.1464816e-05 -235.34422 0 Loop time of 0.598869 on 1 procs for 1106 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339697887 -235.344221637 -235.344221637 Force two-norm initial, final = 0.830298 3.30189e-06 Force max component initial, final = 0.761271 2.17249e-06 Final line search alpha, max atom move = 1 2.17249e-06 Iterations, force evaluations = 1106 2211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3054 | 0.3054 | 0.3054 | 0.0 | 51.00 Neigh | 0.20214 | 0.20214 | 0.20214 | 0.0 | 33.75 Comm | 0.03281 | 0.03281 | 0.03281 | 0.0 | 5.48 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.16 Other | | 0.05736 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 800 Dangerous builds = 692 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749075 -235.38357 -235.38357 -156.13459 -86.246366 -76.168513 -305.9889 -235.38357 0 1749100 -235.38665 -235.38665 -102.86523 -118.26086 -135.30021 -55.034617 -235.38665 0 1749200 -235.38724 -235.38724 -0.5453416 -0.38797629 -0.59499545 -0.65305305 -235.38724 0 1749300 -235.38726 -235.38726 -0.43318855 0.67218418 -0.91945597 -1.0522939 -235.38726 0 1749400 -235.38726 -235.38726 -0.024093164 -0.067219026 -0.0031884517 -0.001872014 -235.38726 0 1749500 -235.38726 -235.38726 -0.02825709 -0.032194126 -0.047822302 -0.0047548431 -235.38726 0 1749600 -235.38726 -235.38726 -0.0039482406 -0.0033221124 -0.006281281 -0.0022413283 -235.38726 0 1749700 -235.38726 -235.38726 -0.00013596129 -4.9864812e-05 -0.0002253322 -0.00013268685 -235.38726 0 1749743 -235.38726 -235.38726 1.1555745e-05 -5.7967091e-05 9.3483056e-10 9.2633391e-05 -235.38726 0 Loop time of 0.255646 on 1 procs for 668 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 = -235.383572546 -235.387256375 -235.387256375 Force two-norm initial, final = 0.711245 2.42089e-07 Force max component initial, final = 0.65601 1.98661e-07 Final line search alpha, max atom move = 1 1.98661e-07 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17195 | 0.17195 | 0.17195 | 0.0 | 67.26 Neigh | 0.037851 | 0.037851 | 0.037851 | 0.0 | 14.81 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 5.03 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.05 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.21 Other | | 0.03233 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 182 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 : 1749743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749743 -235.42055 -235.42055 -110.91176 -77.425754 -12.920839 -242.38869 -235.42055 0 1749800 -235.4225 -235.4225 -13.706211 -26.029547 -36.568257 21.479171 -235.4225 0 1749900 -235.42325 -235.42325 6.7963922 8.1661561 9.5476887 2.675332 -235.42325 0 1750000 -235.42341 -235.42341 -7.0889492 -7.1422792 -7.3396491 -6.7849192 -235.42341 0 1750100 -235.42353 -235.42353 11.674602 14.737333 17.907681 2.3787904 -235.42353 0 1750200 -235.42363 -235.42363 -0.12769842 -0.082373127 -0.93549184 0.6347697 -235.42363 0 1750300 -235.42364 -235.42364 0.12515331 0.030953225 0.010805651 0.33370106 -235.42364 0 1750400 -235.42364 -235.42364 -0.046412148 -0.12723761 -0.0046133503 -0.0073854815 -235.42364 0 1750500 -235.42364 -235.42364 0.017095629 0.015551896 0.017831608 0.017903385 -235.42364 0 1750600 -235.42364 -235.42364 5.1067845e-05 -0.00019496313 0.00055188038 -0.00020371371 -235.42364 0 1750700 -235.42364 -235.42364 6.5337094e-07 -1.0867518e-06 1.6231689e-06 1.4236957e-06 -235.42364 0 1750773 -235.42364 -235.42364 -3.7166499e-09 3.3592784e-08 -2.7758966e-08 -1.6983768e-08 -235.42364 0 Loop time of 0.489281 on 1 procs for 1030 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.420553193 -235.423636458 -235.423636458 Force two-norm initial, final = 0.55727 1.46989e-10 Force max component initial, final = 0.519492 7.19782e-11 Final line search alpha, max atom move = 1 7.19782e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26348 | 0.26348 | 0.26348 | 0.0 | 53.85 Neigh | 0.14488 | 0.14488 | 0.14488 | 0.0 | 29.61 Comm | 0.027832 | 0.027832 | 0.027832 | 0.0 | 5.69 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.04 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.18 Other | | 0.05205 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 678 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750773 -235.44873 -235.44873 -60.892631 -45.295925 29.626502 -167.00847 -235.44873 0 1750800 -235.45056 -235.45056 11.038056 11.003873 12.813057 9.2972389 -235.45056 0 1750900 -235.45065 -235.45065 0.062348549 0.27382988 -0.91024648 0.82346225 -235.45065 0 1751000 -235.45066 -235.45066 -1.337401 -1.1098802 -0.96033982 -1.9419831 -235.45066 0 1751100 -235.45066 -235.45066 -0.0016946773 -0.0029537716 -0.0030428747 0.00091261443 -235.45066 0 1751200 -235.45066 -235.45066 -0.0052725891 -0.018620687 -0.0086915529 0.011494472 -235.45066 0 1751300 -235.45066 -235.45066 -0.0023053128 -0.00089986833 -0.0033004235 -0.0027156466 -235.45066 0 1751400 -235.45066 -235.45066 -0.0074595393 -0.0089741233 -0.0023320926 -0.011072402 -235.45066 0 1751500 -235.45066 -235.45066 -0.0011426794 -0.003501677 -0.0031337816 0.0032074205 -235.45066 0 1751583 -235.45066 -235.45066 -0.00036178795 -0.0011513292 -0.0010653315 0.0011312969 -235.45066 0 Loop time of 0.29387 on 1 procs for 810 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.448734641 -235.450656433 -235.450656433 Force two-norm initial, final = 0.386456 4.23769e-06 Force max component initial, final = 0.357861 2.46678e-06 Final line search alpha, max atom move = 1 2.46678e-06 Iterations, force evaluations = 810 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21183 | 0.21183 | 0.21183 | 0.0 | 72.08 Neigh | 0.025958 | 0.025958 | 0.025958 | 0.0 | 8.83 Comm | 0.013905 | 0.013905 | 0.013905 | 0.0 | 4.73 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.05 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.23 Other | | 0.04137 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 130 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 : 1751583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751583 -235.46458 -235.46458 -6.844689 -18.547101 58.135185 -60.122151 -235.46458 0 1751600 -235.46498 -235.46498 13.847915 9.6346106 22.132499 9.7766367 -235.46498 0 1751700 -235.465 -235.465 -0.3376908 -0.62392785 0.12679029 -0.51593483 -235.465 0 1751800 -235.465 -235.465 0.060381787 0.15456925 0.079251839 -0.052675729 -235.465 0 1751900 -235.465 -235.465 0.0070586782 0.023303561 -0.0087507771 0.0066232513 -235.465 0 1752000 -235.465 -235.465 2.9613101e-06 -6.9122218e-05 -9.9758845e-06 8.7982032e-05 -235.465 0 1752052 -235.465 -235.465 -6.9953189e-08 -6.9386732e-07 1.7250143e-07 3.1150633e-07 -235.465 0 Loop time of 0.162384 on 1 procs for 469 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.46458016 -235.465001883 -235.465001883 Force two-norm initial, final = 0.188192 4.39942e-09 Force max component initial, final = 0.128817 1.48691e-09 Final line search alpha, max atom move = 0.5 7.43453e-10 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12198 | 0.12198 | 0.12198 | 0.0 | 75.12 Neigh | 0.0091314 | 0.0091314 | 0.0091314 | 0.0 | 5.62 Comm | 0.00754 | 0.00754 | 0.00754 | 0.0 | 4.64 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.05 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.26 Other | | 0.02324 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1752052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752052 -235.46652 -235.46652 42.776495 3.6500132 69.206558 55.472913 -235.46652 0 1752100 -235.46665 -235.46665 -2.8538945 -8.0280044 0.3859643 -0.91964335 -235.46665 0 1752200 -235.46665 -235.46665 0.083311998 0.061133817 0.13897641 0.049825764 -235.46665 0 1752300 -235.46665 -235.46665 0.032478888 0.031213009 0.030788994 0.035434661 -235.46665 0 1752400 -235.46665 -235.46665 0.0057105254 0.030772808 -0.018982371 0.0053411397 -235.46665 0 1752500 -235.46665 -235.46665 -0.0052719057 -0.0077013563 -0.010719094 0.002604733 -235.46665 0 1752552 -235.46665 -235.46665 -0.0039731934 -0.0078656239 -0.0090233699 0.0049694135 -235.46665 0 Loop time of 0.18303 on 1 procs for 500 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 = -235.466523948 -235.466652598 -235.466652598 Force two-norm initial, final = 0.191041 3.55943e-05 Force max component initial, final = 0.148284 1.93302e-05 Final line search alpha, max atom move = 1 1.93302e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13841 | 0.13841 | 0.13841 | 0.0 | 75.62 Neigh | 0.0089617 | 0.0089617 | 0.0089617 | 0.0 | 4.90 Comm | 0.0083442 | 0.0083442 | 0.0083442 | 0.0 | 4.56 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.05 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.25 Other | | 0.02677 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1752552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752552 -235.4606 -235.4606 76.78093 24.22416 64.80399 141.31464 -235.4606 0 1752600 -235.46176 -235.46176 4.8934733 -0.40698425 -1.7642747 16.851679 -235.46176 0 1752700 -235.46179 -235.46179 0.91115778 0.44971602 0.86354165 1.4202157 -235.46179 0 1752800 -235.46179 -235.46179 0.0060484018 0.032131524 0.0007696124 -0.014755931 -235.46179 0 1752900 -235.46179 -235.46179 0.012005442 0.027526887 0.013823898 -0.0053344578 -235.46179 0 1753000 -235.46179 -235.46179 -3.2040591e-05 1.8394e-05 0.00023886987 -0.00035338564 -235.46179 0 1753011 -235.46179 -235.46179 0.0005214963 0.0011124408 -0.00067528523 0.0011273333 -235.46179 0 Loop time of 0.173826 on 1 procs for 459 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 = -235.460603946 -235.461794338 -235.461794338 Force two-norm initial, final = 0.343326 3.70716e-06 Force max component initial, final = 0.302812 2.41512e-06 Final line search alpha, max atom move = 1 2.41512e-06 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12832 | 0.12832 | 0.12832 | 0.0 | 73.82 Neigh | 0.012689 | 0.012689 | 0.012689 | 0.0 | 7.30 Comm | 0.0079436 | 0.0079436 | 0.0079436 | 0.0 | 4.57 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.05 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.23 Other | | 0.02439 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753011 -235.45299 -235.45299 51.786721 -1.7998931 43.680734 113.47932 -235.45299 0 1753100 -235.4537 -235.4537 -2.7018812 -7.117384 -6.1698079 5.1815483 -235.4537 0 1753200 -235.45377 -235.45377 3.5511432 3.4115008 2.4819077 4.7600212 -235.45377 0 1753300 -235.45378 -235.45378 -0.15367611 -0.29758769 -0.23389047 0.07044983 -235.45378 0 1753400 -235.45378 -235.45378 0.0041577291 0.0075995989 0.0066232344 -0.0017496459 -235.45378 0 1753500 -235.45378 -235.45378 -0.00067291885 -0.00079028238 -0.015676447 0.014447973 -235.45378 0 1753600 -235.45378 -235.45378 -0.0044951592 0.027032065 -0.033616035 -0.0069015069 -235.45378 0 1753700 -235.45378 -235.45378 -0.0014429653 0.002584664 -0.0056687915 -0.0012447686 -235.45378 0 1753800 -235.45378 -235.45378 -0.001397608 -0.0013772279 -0.0013543433 -0.0014612527 -235.45378 0 1753900 -235.45378 -235.45378 -4.9937293e-06 2.4142998e-06 -9.1988507e-06 -8.1966372e-06 -235.45378 0 1753917 -235.45378 -235.45378 2.8965631e-06 2.7286185e-05 -0.00016156423 0.00014296774 -235.45378 0 Loop time of 0.347009 on 1 procs for 906 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 = -235.452987713 -235.453778222 -235.453778222 Force two-norm initial, final = 0.266813 4.86175e-07 Force max component initial, final = 0.243203 3.46271e-07 Final line search alpha, max atom move = 1 3.46271e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22805 | 0.22805 | 0.22805 | 0.0 | 65.72 Neigh | 0.056177 | 0.056177 | 0.056177 | 0.0 | 16.19 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 5.43 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.05 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.21 Other | | 0.04305 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 298 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753917 -235.43945 -235.43945 -4.2408656 -62.82066 15.82943 34.268634 -235.43945 0 1754000 -235.43961 -235.43961 -0.015589011 0.038078341 -0.052091346 -0.032754028 -235.43961 0 1754100 -235.43961 -235.43961 -0.080720509 -0.099158401 -0.086894071 -0.056109054 -235.43961 0 1754200 -235.43961 -235.43961 -0.18124052 -0.10108104 -0.35286244 -0.089778097 -235.43961 0 1754300 -235.43961 -235.43961 -0.0088124187 -0.13687394 -0.020676875 0.13111356 -235.43961 0 1754400 -235.43961 -235.43961 0.0069813045 0.0078774809 -0.0022820183 0.015348451 -235.43961 0 1754444 -235.43961 -235.43961 -0.0014670931 -0.0014768078 -0.00063017775 -0.0022942938 -235.43961 0 Loop time of 0.183432 on 1 procs for 527 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 = -235.439450752 -235.43961407 -235.43961407 Force two-norm initial, final = 0.159216 6.36475e-06 Force max component initial, final = 0.134645 4.91637e-06 Final line search alpha, max atom move = 1 4.91637e-06 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14312 | 0.14312 | 0.14312 | 0.0 | 78.02 Neigh | 0.0029314 | 0.0029314 | 0.0029314 | 0.0 | 1.60 Comm | 0.0084202 | 0.0084202 | 0.0084202 | 0.0 | 4.59 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.27 Other | | 0.02838 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 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 : 1754444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754444 -235.44903 -235.44903 -62.025226 -21.964549 -39.734044 -124.37708 -235.44903 0 1754500 -235.44969 -235.44969 8.4832742 11.020595 10.274326 4.1549018 -235.44969 0 1754600 -235.44978 -235.44978 -5.7323109 -4.5192356 -4.8277915 -7.8499057 -235.44978 0 1754700 -235.44985 -235.44985 -1.4662542 -0.48881364 -2.1425045 -1.7674444 -235.44985 0 1754800 -235.44986 -235.44986 0.058203081 0.098646497 0.039698352 0.036264395 -235.44986 0 1754900 -235.44986 -235.44986 -0.0092331738 -0.0021163789 -0.017752051 -0.0078310915 -235.44986 0 1755000 -235.44986 -235.44986 -0.0076599886 -0.0048224538 -0.012108469 -0.0060490432 -235.44986 0 1755013 -235.44986 -235.44986 0.0061778397 0.013594476 0.0050796138 -0.00014057089 -235.44986 0 Loop time of 0.318051 on 1 procs for 569 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 = -235.449025658 -235.449859154 -235.449859154 Force two-norm initial, final = 0.289462 3.1258e-05 Force max component initial, final = 0.266573 2.91287e-05 Final line search alpha, max atom move = 1 2.91287e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16683 | 0.16683 | 0.16683 | 0.0 | 52.45 Neigh | 0.096171 | 0.096171 | 0.096171 | 0.0 | 30.24 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 5.64 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.16 Other | | 0.03648 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 424 Dangerous builds = 398 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755013 -235.42958 -235.42958 -60.220812 -121.00374 -19.7181 -39.94059 -235.42958 0 1755100 -235.42967 -235.42967 -0.30105764 -0.47310512 -0.10156365 -0.32850416 -235.42967 0 1755200 -235.42967 -235.42967 0.021343628 0.126105 -0.00063608482 -0.061438034 -235.42967 0 1755300 -235.42967 -235.42967 0.013470163 0.0085486246 0.01476946 0.017092406 -235.42967 0 1755390 -235.42967 -235.42967 -1.2448871e-06 0.0012688017 -0.0012263325 -4.6203863e-05 -235.42967 0 Loop time of 0.122282 on 1 procs for 377 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 = -235.429578276 -235.429666761 -235.429666761 Force two-norm initial, final = 0.27643 4.14458e-06 Force max component initial, final = 0.259316 2.72018e-06 Final line search alpha, max atom move = 1 2.72018e-06 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093347 | 0.093347 | 0.093347 | 0.0 | 76.34 Neigh | 0.0055501 | 0.0055501 | 0.0055501 | 0.0 | 4.54 Comm | 0.005548 | 0.005548 | 0.005548 | 0.0 | 4.54 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.25 Other | | 0.01749 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 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 : 1755390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755390 -235.40092 -235.40092 -71.656139 -138.23791 -30.735926 -45.994578 -235.40092 0 1755400 -235.401 -235.401 -4.7131735 -6.9541213 -6.4263539 -0.75904528 -235.401 0 1755500 -235.40104 -235.40104 2.1886023 3.536925 1.2660117 1.7628702 -235.40104 0 1755600 -235.40104 -235.40104 -0.17056767 -0.22792935 -0.14367895 -0.14009471 -235.40104 0 1755700 -235.40104 -235.40104 -0.010071207 -0.010829271 -0.0098673021 -0.0095170472 -235.40104 0 1755737 -235.40104 -235.40104 0.0086689439 0.010488967 0.0061897349 0.0093281302 -235.40104 0 Loop time of 0.124326 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 = -235.400924559 -235.401040257 -235.401040257 Force two-norm initial, final = 0.319204 3.32708e-05 Force max component initial, final = 0.296209 2.24848e-05 Final line search alpha, max atom move = 1 2.24848e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083104 | 0.083104 | 0.083104 | 0.0 | 66.84 Neigh | 0.018782 | 0.018782 | 0.018782 | 0.0 | 15.11 Comm | 0.0061393 | 0.0061393 | 0.0061393 | 0.0 | 4.94 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.06 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.20 Other | | 0.01597 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 88 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 : 1755737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755737 -235.36703 -235.36703 -46.050196 -103.387 -32.757654 -2.005931 -235.36703 0 1755800 -235.36722 -235.36722 0.043012036 1.3210963 0.52649052 -1.7185507 -235.36722 0 1755900 -235.36722 -235.36722 -0.034580378 -0.022068285 0.036674887 -0.11834774 -235.36722 0 1755980 -235.36722 -235.36722 -0.037498669 -0.05886705 -0.027175114 -0.026453843 -235.36722 0 Loop time of 0.118446 on 1 procs for 243 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 = -235.367034951 -235.367221573 -235.367221573 Force two-norm initial, final = 0.234161 0.000152803 Force max component initial, final = 0.221497 0.000126154 Final line search alpha, max atom move = 1 0.000126154 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071886 | 0.071886 | 0.071886 | 0.0 | 60.69 Neigh | 0.025912 | 0.025912 | 0.025912 | 0.0 | 21.88 Comm | 0.0061753 | 0.0061753 | 0.0061753 | 0.0 | 5.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.20 Other | | 0.01421 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 104 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 : 1755980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755980 -235.33622 -235.33622 17.657814 -7.1559706 -24.228253 84.357665 -235.33622 0 1756000 -235.33668 -235.33668 -9.4564029 1.5927824 -5.3719677 -24.590023 -235.33668 0 1756100 -235.33717 -235.33717 10.84791 4.4905327 8.2270213 19.826176 -235.33717 0 1756200 -235.33727 -235.33727 -5.3685462 -6.5902777 -5.4749566 -4.0404045 -235.33727 0 1756300 -235.3373 -235.3373 0.090486656 0.11924019 0.11708138 0.035138394 -235.3373 0 1756400 -235.3373 -235.3373 -0.089713035 -0.24857377 -0.069624803 0.049059465 -235.3373 0 1756500 -235.3373 -235.3373 -0.04849956 -0.060806723 -0.059635861 -0.025056096 -235.3373 0 1756600 -235.3373 -235.3373 -0.0039141941 -0.017886032 -0.0070030615 0.013146512 -235.3373 0 1756700 -235.3373 -235.3373 0.0069220814 -0.0047100875 0.017352936 0.0081233954 -235.3373 0 1756800 -235.3373 -235.3373 -0.0013341986 -0.0010267296 -0.0013744572 -0.0016014091 -235.3373 0 1756900 -235.3373 -235.3373 -0.00026880482 -0.0010717755 7.4371707e-05 0.00019098934 -235.3373 0 1757000 -235.3373 -235.3373 -0.00010213343 -9.9185454e-05 -0.00015721784 -4.9996983e-05 -235.3373 0 1757046 -235.3373 -235.3373 3.97297e-08 -7.0294203e-07 -3.2977052e-07 1.1519017e-06 -235.3373 0 Loop time of 0.474598 on 1 procs for 1066 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.336218069 -235.33730213 -235.33730213 Force two-norm initial, final = 0.199403 1.79349e-08 Force max component initial, final = 0.180711 3.46472e-09 Final line search alpha, max atom move = 0.5 1.73236e-09 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31185 | 0.31185 | 0.31185 | 0.0 | 65.71 Neigh | 0.073372 | 0.073372 | 0.073372 | 0.0 | 15.46 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 4.48 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.04 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.18 Other | | 0.06707 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 380 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757046 -235.32132 -235.32132 88.520297 111.96496 -7.1253856 160.72131 -235.32132 0 1757100 -235.32392 -235.32392 2.5947392 0.7881945 1.5954074 5.4006157 -235.32392 0 1757200 -235.3241 -235.3241 0.87054776 1.0022427 0.90501271 0.70438785 -235.3241 0 1757300 -235.32412 -235.32412 -0.42867888 -0.41687616 -0.97389918 0.1047387 -235.32412 0 1757400 -235.32412 -235.32412 0.013383999 0.0077292313 0.018617307 0.01380546 -235.32412 0 1757500 -235.32412 -235.32412 -0.0014222426 -0.0046697367 -0.0029218219 0.0033248309 -235.32412 0 1757600 -235.32412 -235.32412 -0.00043931137 0.0019955826 0.00034057048 -0.0036540872 -235.32412 0 1757700 -235.32412 -235.32412 0.00064869719 0.00038843384 0.0004968622 0.0010607955 -235.32412 0 1757800 -235.32412 -235.32412 2.2753167e-05 4.8192064e-05 3.5239256e-05 -1.5171818e-05 -235.32412 0 1757842 -235.32412 -235.32412 5.0085837e-05 5.8080604e-05 5.2494254e-05 3.9682654e-05 -235.32412 0 Loop time of 0.278621 on 1 procs for 796 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.321324543 -235.324122328 -235.324122328 Force two-norm initial, final = 0.429553 1.8827e-07 Force max component initial, final = 0.344332 1.24377e-07 Final line search alpha, max atom move = 1 1.24377e-07 Iterations, force evaluations = 796 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19718 | 0.19718 | 0.19718 | 0.0 | 70.77 Neigh | 0.03001 | 0.03001 | 0.03001 | 0.0 | 10.77 Comm | 0.013441 | 0.013441 | 0.013441 | 0.0 | 4.82 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.05 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.25 Other | | 0.03716 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757842 -235.32361 -235.32361 9.5934994 13.738899 -1.4290982 16.470697 -235.32361 0 1757900 -235.32364 -235.32364 -2.4278537 -1.7409799 -3.0602374 -2.4823439 -235.32364 0 1758000 -235.32364 -235.32364 0.013276254 0.014679809 0.045932755 -0.020783803 -235.32364 0 1758100 -235.32364 -235.32364 -0.00018878928 0.0022108554 -0.0044320725 0.0016548492 -235.32364 0 1758200 -235.32364 -235.32364 -0.00052778326 -0.011209697 0.0082297669 0.0013965803 -235.32364 0 1758218 -235.32364 -235.32364 -0.00017866938 0.00030302486 -0.00040638406 -0.00043264892 -235.32364 0 Loop time of 0.125007 on 1 procs for 376 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 = -235.323609319 -235.323638462 -235.323638462 Force two-norm initial, final = 0.0469557 2.42591e-06 Force max component initial, final = 0.0352989 9.27213e-07 Final line search alpha, max atom move = 1 9.27213e-07 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095693 | 0.095693 | 0.095693 | 0.0 | 76.55 Neigh | 0.0056801 | 0.0056801 | 0.0056801 | 0.0 | 4.54 Comm | 0.0055039 | 0.0055039 | 0.0055039 | 0.0 | 4.40 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.05 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.25 Other | | 0.01775 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758218 -235.33123 -235.33123 -69.783794 -95.396398 15.228257 -129.18324 -235.33123 0 1758300 -235.33341 -235.33341 10.49875 15.271499 12.715252 3.5095002 -235.33341 0 1758400 -235.33346 -235.33346 -0.14939603 -0.48760669 -0.095335737 0.13475435 -235.33346 0 1758500 -235.33346 -235.33346 0.045655383 0.021588136 -0.081575622 0.19695364 -235.33346 0 1758600 -235.33346 -235.33346 0.078746779 0.12196766 0.081636354 0.032636325 -235.33346 0 1758700 -235.33346 -235.33346 0.009419628 0.0070354256 -0.015451143 0.036674601 -235.33346 0 1758800 -235.33346 -235.33346 0.006474297 0.0032222082 0.018062534 -0.001861851 -235.33346 0 1758900 -235.33346 -235.33346 0.00021953518 0.00023163573 0.00050729875 -8.0328946e-05 -235.33346 0 1759000 -235.33346 -235.33346 -8.9510438e-05 -8.765771e-05 -9.7096244e-05 -8.3777361e-05 -235.33346 0 1759100 -235.33346 -235.33346 -1.1063146e-05 -2.8071735e-05 -6.286691e-06 1.1689885e-06 -235.33346 0 1759174 -235.33346 -235.33346 -2.1369405e-08 -3.5561157e-07 6.9542286e-08 2.2196107e-07 -235.33346 0 Loop time of 0.332535 on 1 procs for 956 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 = -235.3312301 -235.333460276 -235.333460276 Force two-norm initial, final = 0.35334 9.35186e-10 Force max component initial, final = 0.276867 7.62473e-10 Final line search alpha, max atom move = 1 7.62473e-10 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24047 | 0.24047 | 0.24047 | 0.0 | 72.32 Neigh | 0.030066 | 0.030066 | 0.030066 | 0.0 | 9.04 Comm | 0.015563 | 0.015563 | 0.015563 | 0.0 | 4.68 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.04 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.22 Other | | 0.04558 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759174 -235.35949 -235.35949 -47.014614 -39.659648 19.558837 -120.94303 -235.35949 0 1759200 -235.36013 -235.36013 -36.44949 -48.153901 -40.773705 -20.420863 -235.36013 0 1759300 -235.36098 -235.36098 -3.0484012 4.2492829 -0.019231113 -13.375255 -235.36098 0 1759400 -235.36111 -235.36111 11.35513 7.0236307 9.5281487 17.513611 -235.36111 0 1759500 -235.36122 -235.36122 1.0707783 -4.6937558 13.412331 -5.50624 -235.36122 0 1759600 -235.36124 -235.36124 0.0017708739 -0.022248069 -0.03130831 0.058869001 -235.36124 0 1759700 -235.36124 -235.36124 -0.10883704 -0.067360981 -0.17214386 -0.08700629 -235.36124 0 1759800 -235.36124 -235.36124 -0.04009621 -0.029050008 -0.119723 0.02848438 -235.36124 0 1759900 -235.36124 -235.36124 0.017252479 0.018841429 0.014175689 0.018740317 -235.36124 0 1760000 -235.36124 -235.36124 -0.0053026602 -0.0049362612 -0.0040874517 -0.0068842677 -235.36124 0 1760100 -235.36124 -235.36124 -1.7799535e-05 -6.5202464e-06 -1.3997951e-05 -3.2880407e-05 -235.36124 0 1760127 -235.36124 -235.36124 4.712399e-07 -5.8304087e-06 -2.3113507e-07 7.4752635e-06 -235.36124 0 Loop time of 0.484243 on 1 procs for 953 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.359489331 -235.361240804 -235.361240804 Force two-norm initial, final = 0.287437 5.11637e-08 Force max component initial, final = 0.259125 1.60197e-08 Final line search alpha, max atom move = 1 1.60197e-08 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2754 | 0.2754 | 0.2754 | 0.0 | 56.87 Neigh | 0.13113 | 0.13113 | 0.13113 | 0.0 | 27.08 Comm | 0.025061 | 0.025061 | 0.025061 | 0.0 | 5.18 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.04 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.17 Other | | 0.05164 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 534 Dangerous builds = 469 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760127 -235.39498 -235.39498 33.34955 83.627339 31.807896 -15.386586 -235.39498 0 1760200 -235.39524 -235.39524 0.058180107 0.070707717 0.18809744 -0.084264836 -235.39524 0 1760300 -235.39524 -235.39524 -0.0081140652 -0.0089303901 -0.0083835114 -0.0070282941 -235.39524 0 1760400 -235.39524 -235.39524 -0.0012093436 -0.0013683074 -0.0010475294 -0.0012121941 -235.39524 0 1760500 -235.39524 -235.39524 0.0016356688 -0.00077970511 -5.0819016e-05 0.0057375305 -235.39524 0 1760600 -235.39524 -235.39524 0.00012884693 8.3064419e-05 7.9944465e-05 0.0002235319 -235.39524 0 1760622 -235.39524 -235.39524 1.3347933e-05 -2.1585366e-05 -1.7245318e-05 7.8874482e-05 -235.39524 0 Loop time of 0.185576 on 1 procs for 495 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394982279 -235.395241758 -235.395241758 Force two-norm initial, final = 0.197795 1.84251e-07 Force max component initial, final = 0.179145 1.69016e-07 Final line search alpha, max atom move = 1 1.69016e-07 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14022 | 0.14022 | 0.14022 | 0.0 | 75.56 Neigh | 0.0084839 | 0.0084839 | 0.0084839 | 0.0 | 4.57 Comm | 0.0086739 | 0.0086739 | 0.0086739 | 0.0 | 4.67 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.05 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.23 Other | | 0.02767 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 1760622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760622 -235.42506 -235.42506 71.741348 137.80524 33.459774 43.959028 -235.42506 0 1760700 -235.42517 -235.42517 0.037334634 0.098882631 -0.19057391 0.20369518 -235.42517 0 1760800 -235.42517 -235.42517 -0.01021231 -0.0027000747 -0.018100599 -0.0098362573 -235.42517 0 1760900 -235.42517 -235.42517 -0.0017973115 -0.0051840259 -0.0026916041 0.0024836955 -235.42517 0 1761000 -235.42517 -235.42517 0.0060127448 0.0043080468 0.016277826 -0.0025476382 -235.42517 0 1761100 -235.42517 -235.42517 0.00084533611 0.00062882057 0.00075123795 0.0011559498 -235.42517 0 1761200 -235.42517 -235.42517 3.9523372e-06 2.8211819e-06 -1.8816072e-06 1.0917437e-05 -235.42517 0 1761254 -235.42517 -235.42517 6.2510495e-07 1.4082356e-06 -7.074125e-07 1.1744917e-06 -235.42517 0 Loop time of 0.227153 on 1 procs for 632 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.425060638 -235.425174817 -235.425174817 Force two-norm initial, final = 0.318265 4.32061e-09 Force max component initial, final = 0.295227 3.01568e-09 Final line search alpha, max atom move = 1 3.01568e-09 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1754 | 0.1754 | 0.1754 | 0.0 | 77.22 Neigh | 0.0066473 | 0.0066473 | 0.0066473 | 0.0 | 2.93 Comm | 0.0092351 | 0.0092351 | 0.0092351 | 0.0 | 4.07 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.23 Other | | 0.03525 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 1761254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761254 -235.44683 -235.44683 64.194362 126.7108 22.013587 43.858702 -235.44683 0 1761300 -235.44692 -235.44692 -0.086696675 0.19096228 -0.6799986 0.2289463 -235.44692 0 1761400 -235.44692 -235.44692 -0.56409319 -0.60276703 -0.32732541 -0.76218712 -235.44692 0 1761500 -235.44692 -235.44692 0.027591485 0.099406098 0.02299539 -0.039627032 -235.44692 0 1761600 -235.44692 -235.44692 0.010552567 0.020401027 0.032269633 -0.021012959 -235.44692 0 1761700 -235.44692 -235.44692 0.012941095 0.0095764088 0.012664215 0.01658266 -235.44692 0 1761800 -235.44692 -235.44692 0.0035968388 0.003079542 0.0025670816 0.0051438926 -235.44692 0 1761900 -235.44692 -235.44692 0.00010142178 1.7383199e-05 5.4958303e-05 0.00023192384 -235.44692 0 1762000 -235.44692 -235.44692 5.4016721e-06 5.1793529e-06 4.6904707e-06 6.3351926e-06 -235.44692 0 1762013 -235.44692 -235.44692 -1.1383014e-05 -1.3408501e-05 -1.2479621e-05 -8.2609202e-06 -235.44692 0 Loop time of 0.268797 on 1 procs for 759 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.44682699 -235.446924679 -235.446924679 Force two-norm initial, final = 0.291256 4.4304e-08 Force max component initial, final = 0.271502 2.87185e-08 Final line search alpha, max atom move = 1 2.87185e-08 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20721 | 0.20721 | 0.20721 | 0.0 | 77.09 Neigh | 0.0095091 | 0.0095091 | 0.0095091 | 0.0 | 3.54 Comm | 0.012077 | 0.012077 | 0.012077 | 0.0 | 4.49 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.06 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.23 Other | | 0.03925 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762013 -235.46031 -235.46031 30.564953 81.858448 5.4274356 4.408975 -235.46031 0 1762100 -235.46038 -235.46038 0.048678131 0.14392745 -0.063797566 0.065904506 -235.46038 0 1762200 -235.46038 -235.46038 0.11323065 0.14051346 0.058801623 0.14037685 -235.46038 0 1762300 -235.46038 -235.46038 0.094842637 0.040882006 0.12587245 0.11777345 -235.46038 0 1762400 -235.46038 -235.46038 0.00064151832 0.001084757 0.0018333601 -0.0009935621 -235.46038 0 1762408 -235.46038 -235.46038 -1.647842e-05 1.7924201e-05 -2.4507914e-05 -4.2851547e-05 -235.46038 0 Loop time of 0.132683 on 1 procs for 395 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.460306904 -235.460382016 -235.460382016 Force two-norm initial, final = 0.176605 1.8344e-06 Force max component initial, final = 0.175423 3.26945e-07 Final line search alpha, max atom move = 0.5 1.63472e-07 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10155 | 0.10155 | 0.10155 | 0.0 | 76.54 Neigh | 0.00545 | 0.00545 | 0.00545 | 0.0 | 4.11 Comm | 0.0063248 | 0.0063248 | 0.0063248 | 0.0 | 4.77 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.05 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.22 Other | | 0.01899 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762408 -235.46759 -235.46759 -17.838038 23.652946 -18.412851 -58.754209 -235.46759 0 1762500 -235.46798 -235.46798 -0.14690054 -0.10978491 -0.097198347 -0.23371836 -235.46798 0 1762600 -235.46798 -235.46798 0.11721051 0.055972267 0.11827994 0.17737931 -235.46798 0 1762700 -235.46798 -235.46798 -0.079333864 -0.010023727 -0.1162394 -0.11173847 -235.46798 0 1762800 -235.46798 -235.46798 0.023216009 -0.047722224 0.00676532 0.11060493 -235.46798 0 1762900 -235.46798 -235.46798 0.011586284 -0.00034692639 -0.010015552 0.045121332 -235.46798 0 1762986 -235.46798 -235.46798 0.0060090362 0.0079890271 0.013442496 -0.0034044142 -235.46798 0 Loop time of 0.210949 on 1 procs for 578 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467588507 -235.467976615 -235.467976615 Force two-norm initial, final = 0.145731 3.6188e-05 Force max component initial, final = 0.12592 2.88095e-05 Final line search alpha, max atom move = 1 2.88095e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1614 | 0.1614 | 0.1614 | 0.0 | 76.51 Neigh | 0.0092671 | 0.0092671 | 0.0092671 | 0.0 | 4.39 Comm | 0.009433 | 0.009433 | 0.009433 | 0.0 | 4.47 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.23 Other | | 0.03029 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 46 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 : 1762986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762986 -235.47169 -235.47169 -50.809215 -13.451915 -43.051211 -95.924518 -235.47169 0 1763000 -235.47228 -235.47228 -4.8434367 -0.93344289 -42.618406 29.021539 -235.47228 0 1763100 -235.47239 -235.47239 -1.0582041 1.2654666 -2.0562798 -2.3837989 -235.47239 0 1763200 -235.47239 -235.47239 0.21564369 0.25216543 0.26401408 0.13075157 -235.47239 0 1763300 -235.47239 -235.47239 0.17050381 0.065376427 0.23020184 0.21593318 -235.47239 0 1763400 -235.47239 -235.47239 -0.046717258 -0.014719999 -0.060262833 -0.065168943 -235.47239 0 1763500 -235.47239 -235.47239 0.00060819802 0.026394127 -0.021875294 -0.0026942391 -235.47239 0 1763600 -235.47239 -235.47239 0.0075472295 0.0052850304 0.023242441 -0.0058857833 -235.47239 0 1763672 -235.47239 -235.47239 0.00094701994 0.0040665648 -0.0043526442 0.0031271392 -235.47239 0 Loop time of 0.276652 on 1 procs for 686 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471693118 -235.47239383 -235.47239383 Force two-norm initial, final = 0.231622 2.02846e-05 Force max component initial, final = 0.205576 9.32718e-06 Final line search alpha, max atom move = 1 9.32718e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20629 | 0.20629 | 0.20629 | 0.0 | 74.57 Neigh | 0.02315 | 0.02315 | 0.02315 | 0.0 | 8.37 Comm | 0.012009 | 0.012009 | 0.012009 | 0.0 | 4.34 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.05 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.22 Other | | 0.03447 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 110 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 : 1763672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763672 -235.47069 -235.47069 -21.04267 7.1397627 -51.104201 -19.163573 -235.47069 0 1763700 -235.47071 -235.47071 -1.1983631 -0.87828985 -2.0487737 -0.66802583 -235.47071 0 1763800 -235.47071 -235.47071 -0.30700137 -0.18396054 -0.28588758 -0.45115601 -235.47071 0 1763900 -235.47071 -235.47071 0.19416386 0.23295177 0.15119054 0.19834927 -235.47071 0 1764000 -235.47071 -235.47071 -0.016977555 -0.026022787 -0.0075361869 -0.017373691 -235.47071 0 1764100 -235.47071 -235.47071 0.00084887503 -0.001178501 0.0021098022 0.0016153239 -235.47071 0 1764200 -235.47071 -235.47071 4.0419313e-06 -2.6328285e-07 8.9312608e-06 3.4578158e-06 -235.47071 0 1764300 -235.47071 -235.47071 4.6744603e-08 -1.4869404e-08 4.4870348e-08 1.1023287e-07 -235.47071 0 1764400 -235.47071 -235.47071 -6.5277365e-10 3.2869157e-09 2.263369e-09 -7.5086056e-09 -235.47071 0 1764436 -235.47071 -235.47071 3.401647e-09 5.3866313e-09 2.9924666e-09 1.8258431e-09 -235.47071 0 Loop time of 0.50979 on 1 procs for 764 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.47068848 -235.470712055 -235.470712055 Force two-norm initial, final = 0.117997 1.38245e-11 Force max component initial, final = 0.109509 1.15397e-11 Final line search alpha, max atom move = 1 1.15397e-11 Iterations, force evaluations = 764 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37866 | 0.37866 | 0.37866 | 0.0 | 74.28 Neigh | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.32 Comm | 0.010693 | 0.010693 | 0.010693 | 0.0 | 2.10 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.13 Other | | 0.118 | | | 23.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1764436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764436 -235.45728 -235.45728 29.052274 32.978848 -45.832815 100.01079 -235.45728 0 1764500 -235.45814 -235.45814 -0.38514998 -0.089277208 -0.27824012 -0.7879326 -235.45814 0 1764600 -235.45815 -235.45815 -0.3749786 -0.34847261 -0.58126878 -0.19519441 -235.45815 0 1764700 -235.45815 -235.45815 0.0045652308 -0.026867004 0.038716992 0.0018457039 -235.45815 0 1764800 -235.45815 -235.45815 -0.017354726 -0.010789625 0.0022713294 -0.043545884 -235.45815 0 1764872 -235.45815 -235.45815 3.3082851e-05 -0.00045639323 0.00018774281 0.00036789898 -235.45815 0 Loop time of 0.349512 on 1 procs for 436 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457275069 -235.458152601 -235.458152601 Force two-norm initial, final = 0.253571 1.37685e-06 Force max component initial, final = 0.214299 9.7789e-07 Final line search alpha, max atom move = 1 9.7789e-07 Iterations, force evaluations = 436 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22315 | 0.22315 | 0.22315 | 0.0 | 63.84 Neigh | 0.042253 | 0.042253 | 0.042253 | 0.0 | 12.09 Comm | 0.024086 | 0.024086 | 0.024086 | 0.0 | 6.89 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.12 Other | | 0.05952 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 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 : 1764872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764872 -235.43266 -235.43266 71.960221 50.692508 -29.125454 194.31361 -235.43266 0 1764900 -235.43468 -235.43468 9.0372202 9.8453163 10.35965 6.9066941 -235.43468 0 1765000 -235.43494 -235.43494 -1.1568154 -0.90779045 -0.40879436 -2.1538614 -235.43494 0 1765100 -235.43495 -235.43495 0.046741394 -0.053034676 0.079617286 0.11364157 -235.43495 0 1765200 -235.43495 -235.43495 0.10500966 0.080595713 0.17075423 0.06367904 -235.43495 0 1765300 -235.43495 -235.43495 0.022012044 0.021294061 0.023302754 0.021439318 -235.43495 0 1765400 -235.43495 -235.43495 0.011382984 0.010900909 0.029797686 -0.0065496419 -235.43495 0 1765500 -235.43495 -235.43495 0.003007363 -0.0037880001 0.0030843738 0.0097257153 -235.43495 0 1765600 -235.43495 -235.43495 -0.0013884264 -0.0014055031 -0.0013983653 -0.0013614108 -235.43495 0 1765605 -235.43495 -235.43495 -0.00017009496 -0.00028368701 -0.00022678892 1.9106205e-07 -235.43495 0 Loop time of 0.61997 on 1 procs for 733 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.432656379 -235.434946076 -235.434946076 Force two-norm initial, final = 0.447207 2.18473e-06 Force max component initial, final = 0.416379 6.07962e-07 Final line search alpha, max atom move = 0.5 3.03981e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38957 | 0.38957 | 0.38957 | 0.0 | 62.84 Neigh | 0.073433 | 0.073433 | 0.073433 | 0.0 | 11.84 Comm | 0.031194 | 0.031194 | 0.031194 | 0.0 | 5.03 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.11 Other | | 0.125 | | | 20.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 162 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765605 -235.39904 -235.39904 107.30076 69.833072 -1.4586127 253.52781 -235.39904 0 1765700 -235.40181 -235.40181 0.3211993 1.839092 -1.7294457 0.85395157 -235.40181 0 1765800 -235.40185 -235.40185 -0.28761277 -0.53774316 -0.22835213 -0.096743022 -235.40185 0 1765900 -235.40185 -235.40185 -0.088165793 0.32627429 -0.19075697 -0.40001471 -235.40185 0 1766000 -235.40185 -235.40185 -0.0089975232 0.0073710101 -0.0061689997 -0.02819458 -235.40185 0 1766100 -235.40185 -235.40185 0.0084113807 0.0058669705 0.018059359 0.0013078123 -235.40185 0 1766181 -235.40185 -235.40185 -0.00064434927 0.0026918471 -0.0023697061 -0.0022551888 -235.40185 0 Loop time of 0.474646 on 1 procs for 576 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.3990375 -235.401848073 -235.401848073 Force two-norm initial, final = 0.576493 1.47352e-05 Force max component initial, final = 0.543315 5.76972e-06 Final line search alpha, max atom move = 1 5.76972e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37695 | 0.37695 | 0.37695 | 0.0 | 79.42 Neigh | 0.039716 | 0.039716 | 0.039716 | 0.0 | 8.37 Comm | 0.026949 | 0.026949 | 0.026949 | 0.0 | 5.68 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.12 Other | | 0.0304 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 130 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 : 1766181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766181 -235.35583 -235.35583 145.76301 83.891964 44.994407 308.40266 -235.35583 0 1766200 -235.35853 -235.35853 5.3089512 19.901574 -34.52034 30.545619 -235.35853 0 1766300 -235.35899 -235.35899 3.0890507 7.8935195 -0.59414357 1.9677762 -235.35899 0 1766400 -235.359 -235.359 1.0177036 0.6730057 0.9608383 1.4192667 -235.359 0 1766500 -235.359 -235.359 0.0025639319 0.0018551597 0.0021108025 0.0037258334 -235.359 0 1766549 -235.359 -235.359 -0.0017367202 -0.0011891783 -0.0025991735 -0.0014218087 -235.359 0 Loop time of 0.337963 on 1 procs for 368 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.355826139 -235.359004424 -235.359004424 Force two-norm initial, final = 0.703824 6.88641e-06 Force max component initial, final = 0.661024 5.5738e-06 Final line search alpha, max atom move = 1 5.5738e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25364 | 0.25364 | 0.25364 | 0.0 | 75.05 Neigh | 0.037773 | 0.037773 | 0.037773 | 0.0 | 11.18 Comm | 0.0082896 | 0.0082896 | 0.0082896 | 0.0 | 2.45 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.11 Other | | 0.03781 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766549 -235.30378 -235.30378 167.18281 55.689365 89.876744 355.98233 -235.30378 0 1766600 -235.30725 -235.30725 -2.7200705 -0.58250916 0.28578014 -7.8634824 -235.30725 0 1766700 -235.3073 -235.3073 3.9947123 2.017038 0.44386957 9.5232292 -235.3073 0 1766800 -235.30747 -235.30747 1.8368663 1.5489536 2.058009 1.9036362 -235.30747 0 1766900 -235.30753 -235.30753 0.64737585 0.17256301 0.88734679 0.88221775 -235.30753 0 1767000 -235.30753 -235.30753 0.038088304 -0.03183593 0.048405637 0.097695205 -235.30753 0 1767100 -235.30753 -235.30753 -0.043744101 -0.039191045 -0.069073881 -0.022967378 -235.30753 0 1767200 -235.30753 -235.30753 -0.039856998 -0.048818804 -0.041601847 -0.029150342 -235.30753 0 1767300 -235.30753 -235.30753 0.00042572823 1.3860107e-05 4.311419e-05 0.0012202104 -235.30753 0 1767339 -235.30753 -235.30753 -1.0744103e-05 -4.9549896e-05 2.4388305e-05 -7.0707172e-06 -235.30753 0 Loop time of 0.541751 on 1 procs for 790 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.303779649 -235.307534815 -235.307534815 Force two-norm initial, final = 0.808253 5.3705e-07 Force max component initial, final = 0.763207 1.23033e-07 Final line search alpha, max atom move = 1 1.23033e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29682 | 0.29682 | 0.29682 | 0.0 | 54.79 Neigh | 0.15834 | 0.15834 | 0.15834 | 0.0 | 29.23 Comm | 0.039026 | 0.039026 | 0.039026 | 0.0 | 7.20 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.14 Other | | 0.04664 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 396 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767339 -235.24819 -235.24819 224.47785 82.858108 142.11802 448.45742 -235.24819 0 1767400 -235.25431 -235.25431 19.440259 25.919319 36.142005 -3.7405485 -235.25431 0 1767500 -235.25452 -235.25452 -3.2239806 -3.7367398 -4.1179121 -1.81729 -235.25452 0 1767600 -235.25452 -235.25452 -0.00028132927 0.01075501 -0.056206129 0.044607131 -235.25452 0 1767700 -235.25452 -235.25452 -0.08153554 -0.086881268 -0.077806385 -0.079918966 -235.25452 0 1767800 -235.25452 -235.25452 0.13249645 0.033503505 0.14965809 0.21432774 -235.25452 0 1767900 -235.25452 -235.25452 0.0037116514 0.012336903 -0.001100786 -0.00010116305 -235.25452 0 1768000 -235.25452 -235.25452 -0.015579214 -0.0083995704 -0.018639872 -0.0196982 -235.25452 0 1768046 -235.25452 -235.25452 5.5121167e-05 3.5401524e-05 6.2684842e-05 6.7277136e-05 -235.25452 0 Loop time of 0.301228 on 1 procs for 707 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.248189994 -235.254524422 -235.254524422 Force two-norm initial, final = 1.03917 1.50597e-06 Force max component initial, final = 0.96175 4.60106e-07 Final line search alpha, max atom move = 0.5 2.30053e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20766 | 0.20766 | 0.20766 | 0.0 | 68.94 Neigh | 0.037414 | 0.037414 | 0.037414 | 0.0 | 12.42 Comm | 0.014605 | 0.014605 | 0.014605 | 0.0 | 4.85 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.05 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.22 Other | | 0.04073 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 162 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 : 1768046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768046 -235.20448 -235.20448 303.78685 146.62022 206.38024 558.3601 -235.20448 0 1768100 -235.2142 -235.2142 9.6848401 6.0467547 5.5516718 17.456094 -235.2142 0 1768200 -235.21433 -235.21433 -7.8149351 -10.385477 -10.913522 -2.1458065 -235.21433 0 1768300 -235.21441 -235.21441 -3.8853183 0.53607432 1.2323773 -13.424406 -235.21441 0 1768400 -235.21448 -235.21448 4.8473613 3.5000544 3.323714 7.7183153 -235.21448 0 1768500 -235.21453 -235.21453 -6.85402 -8.9023732 -9.329707 -2.3299798 -235.21453 0 1768600 -235.21457 -235.21457 -1.3397159 1.1933651 1.6005546 -6.8130676 -235.21457 0 1768700 -235.21497 -235.21497 -0.3783835 0.031225375 0.10947956 -1.2758554 -235.21497 0 1768800 -235.21499 -235.21499 0.011433409 0.04068215 0.10911425 -0.11549617 -235.21499 0 1768900 -235.21499 -235.21499 -0.46014528 -0.33281103 -0.42323564 -0.62438918 -235.21499 0 1769000 -235.21499 -235.21499 -0.0048778279 0.016023597 -0.015562647 -0.015094434 -235.21499 0 1769100 -235.21499 -235.21499 0.00035457363 -0.00056431107 -0.0016295343 0.0032575662 -235.21499 0 1769200 -235.21499 -235.21499 0.0049336416 0.0050150021 0.0030125121 0.0067734107 -235.21499 0 1769300 -235.21499 -235.21499 0.00059649235 0.00046509599 0.00020107902 0.001123302 -235.21499 0 1769329 -235.21499 -235.21499 -0.00013209776 -0.00015586735 -0.00011249551 -0.00012793042 -235.21499 0 Loop time of 0.76315 on 1 procs for 1283 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204483282 -235.214994275 -235.214994275 Force two-norm initial, final = 1.33252 5.33611e-07 Force max component initial, final = 1.19797 3.34731e-07 Final line search alpha, max atom move = 1 3.34731e-07 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37427 | 0.37427 | 0.37427 | 0.0 | 49.04 Neigh | 0.26815 | 0.26815 | 0.26815 | 0.0 | 35.14 Comm | 0.044833 | 0.044833 | 0.044833 | 0.0 | 5.87 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.03 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.16 Other | | 0.07444 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 1189 Dangerous builds = 1120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769329 -235.18722 -235.18722 319.18567 192.46405 222.15057 542.94239 -235.18722 0 1769400 -235.19538 -235.19538 -8.1998035 -10.376791 -10.636595 -3.5860244 -235.19538 0 1769500 -235.19543 -235.19543 -2.7409364 -0.51073424 -0.35715815 -7.3549169 -235.19543 0 1769600 -235.19574 -235.19574 -2.3287989 -1.8199555 -2.5745072 -2.5919339 -235.19574 0 1769700 -235.19576 -235.19576 0.66543517 1.6096691 1.3116391 -0.92500269 -235.19576 0 1769800 -235.19576 -235.19576 -0.40615848 -0.43178141 -0.67912085 -0.10757318 -235.19576 0 1769900 -235.19576 -235.19576 0.011235972 0.015636965 -0.0025082151 0.020579167 -235.19576 0 1769940 -235.19576 -235.19576 0.017485594 0.0074933778 0.019219889 0.025743515 -235.19576 0 Loop time of 0.355736 on 1 procs for 611 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.187219935 -235.195755979 -235.195755979 Force two-norm initial, final = 1.33895 7.61695e-05 Force max component initial, final = 1.16559 5.52536e-05 Final line search alpha, max atom move = 1 5.52536e-05 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18458 | 0.18458 | 0.18458 | 0.0 | 51.89 Neigh | 0.11295 | 0.11295 | 0.11295 | 0.0 | 31.75 Comm | 0.020445 | 0.020445 | 0.020445 | 0.0 | 5.75 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.16 Other | | 0.03707 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 473 Dangerous builds = 424 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769940 -235.18729 -235.18729 330.45859 231.49903 242.32746 517.54926 -235.18729 0 1770000 -235.19246 -235.19246 -13.097116 -10.442504 -10.244438 -18.604405 -235.19246 0 1770100 -235.19315 -235.19315 5.0892876 9.9309595 10.506359 -5.1694554 -235.19315 0 1770200 -235.19324 -235.19324 0.10496037 0.066930172 0.24444087 0.0035100859 -235.19324 0 1770300 -235.19324 -235.19324 -0.23291805 -0.25725798 -0.079570474 -0.36192568 -235.19324 0 1770400 -235.19324 -235.19324 -0.017600524 -0.027168349 -0.016936028 -0.0086971955 -235.19324 0 1770500 -235.19324 -235.19324 0.00023001095 0.00026114061 0.00017254373 0.00025634851 -235.19324 0 1770600 -235.19324 -235.19324 -2.6686953e-06 -2.4991102e-06 -3.0765566e-06 -2.430419e-06 -235.19324 0 1770700 -235.19324 -235.19324 1.3619534e-07 1.5425123e-07 1.2797052e-07 1.2636427e-07 -235.19324 0 1770734 -235.19324 -235.19324 7.1789439e-10 -1.1882331e-09 2.233446e-09 1.1084703e-09 -235.19324 0 Loop time of 0.378602 on 1 procs for 794 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 = -235.187288256 -235.193237172 -235.193237172 Force two-norm initial, final = 1.33472 7.57313e-12 Force max component initial, final = 1.11168 4.79982e-12 Final line search alpha, max atom move = 1 4.79982e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23656 | 0.23656 | 0.23656 | 0.0 | 62.48 Neigh | 0.074556 | 0.074556 | 0.074556 | 0.0 | 19.69 Comm | 0.019656 | 0.019656 | 0.019656 | 0.0 | 5.19 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.04 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.19 Other | | 0.04695 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 319 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770734 -235.19315 -235.19315 273.52547 202.07399 228.5543 389.94812 -235.19315 0 1770800 -235.19546 -235.19546 1.4044182 -0.30687518 3.2294733 1.2906566 -235.19546 0 1770900 -235.19554 -235.19554 -1.3615601 -2.2513118 -0.18400843 -1.6493599 -235.19554 0 1771000 -235.19555 -235.19555 -0.061162359 0.074042919 -0.23886078 -0.018669216 -235.19555 0 1771100 -235.19555 -235.19555 0.014265967 0.016004061 0.050797638 -0.024003798 -235.19555 0 1771200 -235.19555 -235.19555 0.077683339 0.019126177 0.086331161 0.12759268 -235.19555 0 1771300 -235.19555 -235.19555 0.013868084 0.003797651 0.013099911 0.024706689 -235.19555 0 1771400 -235.19555 -235.19555 0.0019730505 0.0035864034 0.0038161055 -0.0014833574 -235.19555 0 1771430 -235.19555 -235.19555 0.01088191 0.016847769 0.017074081 -0.0012761191 -235.19555 0 Loop time of 0.313084 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193146948 -235.19554823 -235.19554823 Force two-norm initial, final = 1.06886 5.25393e-05 Force max component initial, final = 0.83798 3.67002e-05 Final line search alpha, max atom move = 1 3.67002e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20948 | 0.20948 | 0.20948 | 0.0 | 66.91 Neigh | 0.045981 | 0.045981 | 0.045981 | 0.0 | 14.69 Comm | 0.015354 | 0.015354 | 0.015354 | 0.0 | 4.90 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.04 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.22 Other | | 0.04144 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 190 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 : 1771430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771430 -235.19657 -235.19657 263.74553 203.74037 220.7949 366.70132 -235.19657 0 1771500 -235.19849 -235.19849 4.3531313 4.0075844 3.9749411 5.0768683 -235.19849 0 1771600 -235.19856 -235.19856 -0.24519571 -0.046921508 -0.18520439 -0.50346123 -235.19856 0 1771700 -235.19856 -235.19856 0.056177008 0.010153665 -0.075214543 0.2335919 -235.19856 0 1771800 -235.19856 -235.19856 0.079530252 0.07298376 0.55641567 -0.39080868 -235.19856 0 1771900 -235.19856 -235.19856 -0.10377425 -0.085819823 -0.13937705 -0.08612587 -235.19856 0 1772000 -235.19856 -235.19856 -0.039289398 -0.04712681 -0.019390038 -0.051351348 -235.19856 0 1772100 -235.19856 -235.19856 -0.020221624 -0.014720306 -0.018413935 -0.027530632 -235.19856 0 1772189 -235.19856 -235.19856 -0.011285836 -0.0038387757 -0.016371159 -0.013647572 -235.19856 0 Loop time of 0.31846 on 1 procs for 759 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.196569232 -235.198561632 -235.198561632 Force two-norm initial, final = 1.02347 5.31554e-05 Force max component initial, final = 0.788311 3.52017e-05 Final line search alpha, max atom move = 1 3.52017e-05 Iterations, force evaluations = 759 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21715 | 0.21715 | 0.21715 | 0.0 | 68.19 Neigh | 0.042351 | 0.042351 | 0.042351 | 0.0 | 13.30 Comm | 0.01544 | 0.01544 | 0.01544 | 0.0 | 4.85 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.22 Other | | 0.0427 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 164 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 : 1772189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772189 -235.20025 -235.20025 236.07887 187.91835 198.00257 322.3157 -235.20025 0 1772200 -235.2008 -235.2008 -37.023289 -55.463 -55.320337 -0.28653041 -235.2008 0 1772300 -235.2017 -235.2017 -1.83567 -1.9486363 -1.7942204 -1.7641533 -235.2017 0 1772400 -235.20172 -235.20172 0.15396997 -0.16416637 0.60588449 0.020191783 -235.20172 0 1772500 -235.20172 -235.20172 -0.030595542 0.16360869 -0.10135547 -0.15403985 -235.20172 0 1772600 -235.20172 -235.20172 0.37341313 0.42367826 0.31640747 0.38015366 -235.20172 0 1772700 -235.20172 -235.20172 -0.024121776 0.065284656 -0.041605926 -0.096044058 -235.20172 0 1772800 -235.20172 -235.20172 -0.00098228631 0.001570618 -0.0018681603 -0.0026493166 -235.20172 0 1772900 -235.20172 -235.20172 6.8769564e-05 3.2152111e-05 0.00017724149 -3.0849079e-06 -235.20172 0 1773000 -235.20172 -235.20172 -4.7426802e-06 -2.8396546e-05 -1.0808585e-05 2.4977091e-05 -235.20172 0 1773100 -235.20172 -235.20172 -6.3965778e-08 2.4601685e-07 -8.0471414e-08 -3.5744277e-07 -235.20172 0 1773133 -235.20172 -235.20172 -1.2803475e-09 -1.0065818e-08 -8.7227667e-09 1.4947543e-08 -235.20172 0 Loop time of 0.757797 on 1 procs for 944 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.200251216 -235.201718441 -235.201718441 Force two-norm initial, final = 0.912019 7.82142e-11 Force max component initial, final = 0.693134 3.21488e-11 Final line search alpha, max atom move = 1 3.21488e-11 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56819 | 0.56819 | 0.56819 | 0.0 | 74.98 Neigh | 0.04887 | 0.04887 | 0.04887 | 0.0 | 6.45 Comm | 0.031703 | 0.031703 | 0.031703 | 0.0 | 4.18 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.03 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.12 Other | | 0.1079 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 192 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773133 -235.20365 -235.20365 192.99669 157.5664 161.89277 259.53089 -235.20365 0 1773200 -235.20452 -235.20452 -1.2803923 0.51857056 -0.74261588 -3.6171317 -235.20452 0 1773300 -235.20457 -235.20457 1.4974376 -0.43734961 3.4558182 1.4738443 -235.20457 0 1773400 -235.20457 -235.20457 -0.092974869 -0.10855206 0.15636394 -0.32673649 -235.20457 0 1773500 -235.20457 -235.20457 -0.060372766 -0.31037325 -0.027826121 0.15708107 -235.20457 0 1773600 -235.20457 -235.20457 0.0082627884 0.031950666 -0.010140886 0.0029785854 -235.20457 0 1773700 -235.20457 -235.20457 0.0016020539 -0.008618123 0.0098275711 0.0035967137 -235.20457 0 1773763 -235.20457 -235.20457 -0.0030632041 -0.0022400823 -0.0032868604 -0.0036626696 -235.20457 0 Loop time of 0.235441 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.203650711 -235.204569707 -235.204569707 Force two-norm initial, final = 0.743061 1.233e-05 Force max component initial, final = 0.558288 7.87997e-06 Final line search alpha, max atom move = 1 7.87997e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15961 | 0.15961 | 0.15961 | 0.0 | 67.79 Neigh | 0.033301 | 0.033301 | 0.033301 | 0.0 | 14.14 Comm | 0.0115 | 0.0115 | 0.0115 | 0.0 | 4.88 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.05 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.21 Other | | 0.03043 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 148 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 : 1773763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773763 -235.20613 -235.20613 128.68401 107.02992 107.53702 171.48509 -235.20613 0 1773800 -235.20649 -235.20649 1.3934262 -3.8485721 -3.8440835 11.872934 -235.20649 0 1773900 -235.20652 -235.20652 1.8280512 1.8285498 0.88187018 2.7737336 -235.20652 0 1774000 -235.20652 -235.20652 -0.60705733 -0.70888724 -0.59574201 -0.51654274 -235.20652 0 1774100 -235.20652 -235.20652 -0.0018262163 -0.0065102216 0.0067056083 -0.0056740356 -235.20652 0 1774200 -235.20652 -235.20652 0.013072215 0.0078674777 0.017695736 0.013653431 -235.20652 0 1774300 -235.20652 -235.20652 4.8998543e-05 3.2254425e-05 4.6684667e-05 6.8056538e-05 -235.20652 0 1774312 -235.20652 -235.20652 5.1181042e-06 5.2655015e-05 1.4933967e-05 -5.223467e-05 -235.20652 0 Loop time of 0.202475 on 1 procs for 549 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 = -235.20612723 -235.206520962 -235.206520962 Force two-norm initial, final = 0.494554 1.6857e-07 Force max component initial, final = 0.368982 1.13311e-07 Final line search alpha, max atom move = 1 1.13311e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14096 | 0.14096 | 0.14096 | 0.0 | 69.62 Neigh | 0.024888 | 0.024888 | 0.024888 | 0.0 | 12.29 Comm | 0.0097108 | 0.0097108 | 0.0097108 | 0.0 | 4.80 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.05 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.22 Other | | 0.02637 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 107 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 : 1774312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774312 -235.20727 -235.20727 49.364839 41.16182 42.032904 64.899793 -235.20727 0 1774400 -235.20732 -235.20732 0.39494065 0.97518331 0.57038874 -0.3607501 -235.20732 0 1774500 -235.20732 -235.20732 0.14788283 0.28982549 0.33198629 -0.17816329 -235.20732 0 1774600 -235.20732 -235.20732 0.26038388 0.46267606 0.17755929 0.14091631 -235.20732 0 1774700 -235.20732 -235.20732 0.03570242 0.098819109 0.10305567 -0.094767518 -235.20732 0 1774800 -235.20732 -235.20732 0.056436985 0.044432136 0.11617656 0.0087022599 -235.20732 0 1774900 -235.20732 -235.20732 0.0027709522 -0.0095465914 0.01527978 0.0025796681 -235.20732 0 1774945 -235.20732 -235.20732 -0.0021976616 0.0053275947 -0.01017747 -0.0017431096 -235.20732 0 Loop time of 0.213692 on 1 procs for 633 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.207267817 -235.207321318 -235.207321318 Force two-norm initial, final = 0.189169 3.15333e-05 Force max component initial, final = 0.139667 2.19033e-05 Final line search alpha, max atom move = 1 2.19033e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16262 | 0.16262 | 0.16262 | 0.0 | 76.10 Neigh | 0.010148 | 0.010148 | 0.010148 | 0.0 | 4.75 Comm | 0.0095589 | 0.0095589 | 0.0095589 | 0.0 | 4.47 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.05 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.23 Other | | 0.03077 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774945 -235.20665 -235.20665 -38.98582 -32.587473 -33.440793 -50.929193 -235.20665 0 1775000 -235.20669 -235.20669 0.18908473 0.26628237 0.12627111 0.1747007 -235.20669 0 1775100 -235.20669 -235.20669 -0.15827283 -0.21829338 -0.096443815 -0.1600813 -235.20669 0 1775200 -235.20669 -235.20669 -0.039639052 0.025767617 -0.13894713 -0.0057376423 -235.20669 0 1775300 -235.20669 -235.20669 0.0037798743 0.004210801 0.0042911129 0.0028377088 -235.20669 0 1775400 -235.20669 -235.20669 1.6455712e-05 -0.00069935643 0.0011655688 -0.00041684521 -235.20669 0 1775428 -235.20669 -235.20669 0.00015768712 0.0001342695 0.00015254541 0.00018624644 -235.20669 0 Loop time of 0.159124 on 1 procs for 483 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.206654824 -235.206687273 -235.206687273 Force two-norm initial, final = 0.149203 6.54804e-07 Force max component initial, final = 0.109609 4.00824e-07 Final line search alpha, max atom move = 1 4.00824e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12472 | 0.12472 | 0.12472 | 0.0 | 78.38 Neigh | 0.0036604 | 0.0036604 | 0.0036604 | 0.0 | 2.30 Comm | 0.0069096 | 0.0069096 | 0.0069096 | 0.0 | 4.34 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.05 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.25 Other | | 0.02335 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 1775428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775428 -235.20454 -235.20454 -124.03402 -104.506 -104.83891 -162.75715 -235.20454 0 1775500 -235.20479 -235.20479 -3.055658 0.9054377 0.92885477 -11.001266 -235.20479 0 1775600 -235.20486 -235.20486 0.23139581 0.65162908 -0.90576803 0.94832639 -235.20486 0 1775700 -235.20487 -235.20487 -0.085127656 -0.074604613 0.030118453 -0.21089681 -235.20487 0 1775800 -235.20487 -235.20487 -0.17129818 -0.21168692 -0.13562697 -0.16658065 -235.20487 0 1775900 -235.20487 -235.20487 0.038808948 -0.014183645 0.058806817 0.071803672 -235.20487 0 1775946 -235.20487 -235.20487 0.0052419299 0.0074089044 0.004649463 0.0036674222 -235.20487 0 Loop time of 0.23731 on 1 procs for 518 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 = -235.204536567 -235.204873838 -235.204873838 Force two-norm initial, final = 0.475148 3.5753e-05 Force max component initial, final = 0.350265 1.59427e-05 Final line search alpha, max atom move = 1 1.59427e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13274 | 0.13274 | 0.13274 | 0.0 | 55.93 Neigh | 0.065233 | 0.065233 | 0.065233 | 0.0 | 27.49 Comm | 0.013138 | 0.013138 | 0.013138 | 0.0 | 5.54 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.17 Other | | 0.02573 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 322 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775946 -235.20125 -235.20125 -195.95617 -163.18429 -167.6037 -257.08051 -235.20125 0 1776000 -235.20192 -235.20192 -8.5685538 -8.0941778 -8.0931307 -9.518353 -235.20192 0 1776100 -235.20199 -235.20199 -1.8666007 -5.5712723 -5.6229796 5.5944497 -235.20199 0 1776200 -235.20209 -235.20209 1.7031663 0.5044797 2.882587 1.7224322 -235.20209 0 1776300 -235.2021 -235.2021 -0.32782273 -0.32600876 -0.32463401 -0.33282542 -235.2021 0 1776400 -235.2021 -235.2021 -0.031072503 -0.023070631 -0.029786583 -0.040360295 -235.2021 0 1776500 -235.2021 -235.2021 -0.0058136021 -0.0040426557 -0.0062286217 -0.0071695289 -235.2021 0 1776579 -235.2021 -235.2021 2.2052331e-05 -0.00010143432 -3.660313e-05 0.00020419444 -235.2021 0 Loop time of 0.39172 on 1 procs for 633 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201250723 -235.202101207 -235.202101207 Force two-norm initial, final = 0.750484 5.21159e-07 Force max component initial, final = 0.553171 4.39317e-07 Final line search alpha, max atom move = 1 4.39317e-07 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21556 | 0.21556 | 0.21556 | 0.0 | 55.03 Neigh | 0.10108 | 0.10108 | 0.10108 | 0.0 | 25.80 Comm | 0.025726 | 0.025726 | 0.025726 | 0.0 | 6.57 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.14 Other | | 0.04872 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 487 Dangerous builds = 461 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776579 -235.19759 -235.19759 -243.05099 -198.15868 -209.72805 -321.26623 -235.19759 0 1776600 -235.19855 -235.19855 1.2713753 -5.6649898 -5.758534 15.23765 -235.19855 0 1776700 -235.19895 -235.19895 0.50065897 1.1612142 -0.66757821 1.0083409 -235.19895 0 1776800 -235.19896 -235.19896 0.36003514 0.39191089 0.29324549 0.39494902 -235.19896 0 1776900 -235.19896 -235.19896 -0.60066604 -0.68738615 -0.43826696 -0.67634502 -235.19896 0 1777000 -235.19896 -235.19896 -0.014544543 -0.021806599 -0.0072929983 -0.014534032 -235.19896 0 1777100 -235.19896 -235.19896 -0.0020852086 -0.0011771306 -0.0011772687 -0.0039012265 -235.19896 0 1777125 -235.19896 -235.19896 0.0004541599 0.0042912979 -0.0015918273 -0.0013369909 -235.19896 0 Loop time of 0.336099 on 1 procs for 546 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197586319 -235.198960057 -235.198960057 Force two-norm initial, final = 0.932137 1.18635e-05 Force max component initial, final = 0.691114 9.22903e-06 Final line search alpha, max atom move = 1 9.22903e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20723 | 0.20723 | 0.20723 | 0.0 | 61.66 Neigh | 0.053807 | 0.053807 | 0.053807 | 0.0 | 16.01 Comm | 0.026847 | 0.026847 | 0.026847 | 0.0 | 7.99 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.16 Other | | 0.04759 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 124 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777125 -235.19405 -235.19405 -269.24386 -213.28877 -233.90201 -360.54082 -235.19405 0 1777200 -235.19586 -235.19586 -7.6294006 -4.1433641 -4.6265411 -14.118297 -235.19586 0 1777300 -235.1959 -235.1959 2.2057745 1.2725367 3.3025454 2.0422414 -235.1959 0 1777400 -235.1959 -235.1959 0.34386165 0.19228921 0.63002239 0.20927336 -235.1959 0 1777500 -235.1959 -235.1959 0.00064261975 -0.0024669551 0.0027202815 0.0016745328 -235.1959 0 1777511 -235.1959 -235.1959 0.00025949037 0.00036213991 0.00015491729 0.00026141391 -235.1959 0 Loop time of 0.153406 on 1 procs for 386 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194045438 -235.195899836 -235.195899836 Force two-norm initial, final = 1.03544 2.58536e-06 Force max component initial, final = 0.775368 7.78541e-07 Final line search alpha, max atom move = 0.5 3.89271e-07 Iterations, force evaluations = 386 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10353 | 0.10353 | 0.10353 | 0.0 | 67.49 Neigh | 0.021843 | 0.021843 | 0.021843 | 0.0 | 14.24 Comm | 0.0075166 | 0.0075166 | 0.0075166 | 0.0 | 4.90 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.05 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.22 Other | | 0.0201 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1777511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777511 -235.19128 -235.19128 -271.84952 -205.01487 -238.17105 -372.36262 -235.19128 0 1777600 -235.19268 -235.19268 21.481844 13.109299 12.454861 38.881371 -235.19268 0 1777700 -235.19303 -235.19303 -14.428772 -17.850839 -18.323725 -7.1117528 -235.19303 0 1777800 -235.19316 -235.19316 -3.7480905 -0.052994822 0.32511459 -11.516391 -235.19316 0 1777900 -235.19339 -235.19339 -6.0209344 -6.0037617 -6.069509 -5.9895325 -235.19339 0 1778000 -235.19347 -235.19347 -0.25312007 1.8492949 -1.4549459 -1.1537092 -235.19347 0 1778100 -235.19347 -235.19347 -0.10394508 0.19441595 -0.32482049 -0.18143071 -235.19347 0 1778200 -235.19347 -235.19347 -0.049428795 0.055452672 0.047016819 -0.25075588 -235.19347 0 1778300 -235.19347 -235.19347 -0.16569471 -0.10638012 0.040173654 -0.43087766 -235.19347 0 1778400 -235.19347 -235.19347 -0.030667264 -0.10423607 -0.070771001 0.083005276 -235.19347 0 1778500 -235.19347 -235.19347 -0.0063154619 -0.0022197628 -0.014078034 -0.0026485887 -235.19347 0 1778600 -235.19347 -235.19347 0.0065126935 0.0034121245 0.0094250467 0.0067009092 -235.19347 0 1778700 -235.19347 -235.19347 0.0027457195 0.0028278667 0.00062820063 0.0047810911 -235.19347 0 1778763 -235.19347 -235.19347 -6.2606042e-05 4.7755346e-05 2.8676332e-05 -0.0002642498 -235.19347 0 Loop time of 0.740255 on 1 procs for 1252 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191283345 -235.193467261 -235.193467261 Force two-norm initial, final = 1.05134 5.82151e-07 Force max component initial, final = 0.800517 5.6805e-07 Final line search alpha, max atom move = 1 5.6805e-07 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37658 | 0.37658 | 0.37658 | 0.0 | 50.87 Neigh | 0.24778 | 0.24778 | 0.24778 | 0.0 | 33.47 Comm | 0.047345 | 0.047345 | 0.047345 | 0.0 | 6.40 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.03 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.15 Other | | 0.06718 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 790 Dangerous builds = 763 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778763 -235.1908 -235.1908 -277.17455 -193.81081 -232.42091 -405.29194 -235.1908 0 1778800 -235.19225 -235.19225 -20.587184 -3.0129869 -1.0186101 -57.729954 -235.19225 0 1778900 -235.19348 -235.19348 22.054361 12.687501 12.100491 41.375091 -235.19348 0 1779000 -235.19394 -235.19394 -17.351031 -21.281894 -21.867825 -8.9033725 -235.19394 0 1779100 -235.19413 -235.19413 -4.9973023 -0.23636761 0.17456431 -14.930104 -235.19413 0 1779200 -235.19464 -235.19464 -1.1799934 -1.1953735 -0.28513478 -2.0594718 -235.19464 0 1779300 -235.19467 -235.19467 0.090185934 0.12218714 0.15820579 -0.0098351267 -235.19467 0 1779400 -235.19467 -235.19467 0.012683735 -0.15086057 0.0053665428 0.18354523 -235.19467 0 1779500 -235.19467 -235.19467 0.27959096 0.22731437 0.16581097 0.44564754 -235.19467 0 1779600 -235.19467 -235.19467 0.0059877626 0.0052500018 0.0056612728 0.0070520131 -235.19467 0 1779700 -235.19467 -235.19467 0.00077538199 -0.00085696924 -0.0017429494 0.0049260646 -235.19467 0 1779800 -235.19467 -235.19467 0.00011178 8.0603509e-05 6.0462193e-05 0.0001942743 -235.19467 0 1779858 -235.19467 -235.19467 -6.461163e-05 -4.8127244e-05 -0.00010815645 -3.75512e-05 -235.19467 0 Loop time of 0.558118 on 1 procs for 1095 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.190804871 -235.194666935 -235.194666935 Force two-norm initial, final = 1.09242 2.80215e-07 Force max component initial, final = 0.870993 2.32328e-07 Final line search alpha, max atom move = 1 2.32328e-07 Iterations, force evaluations = 1095 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30529 | 0.30529 | 0.30529 | 0.0 | 54.70 Neigh | 0.16018 | 0.16018 | 0.16018 | 0.0 | 28.70 Comm | 0.031763 | 0.031763 | 0.031763 | 0.0 | 5.69 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.17 Other | | 0.05974 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 728 Dangerous builds = 644 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779858 -235.20426 -235.20426 -292.33162 -179.46958 -222.79877 -474.72652 -235.20426 0 1779900 -235.20699 -235.20699 -68.021049 -62.710971 -62.883361 -78.468816 -235.20699 0 1780000 -235.20945 -235.20945 -15.340648 -33.779369 -37.312109 25.069534 -235.20945 0 1780100 -235.21031 -235.21031 16.784969 22.985095 24.421868 2.9479436 -235.21031 0 1780200 -235.21068 -235.21068 -15.113205 -13.969919 -13.973585 -17.39611 -235.21068 0 1780300 -235.21147 -235.21147 2.9547295 1.359968 1.6295168 5.8747036 -235.21147 0 1780400 -235.21159 -235.21159 0.1107495 0.99311342 0.036424322 -0.69728923 -235.21159 0 1780500 -235.2116 -235.2116 0.053320405 -0.23926093 0.57920126 -0.17997912 -235.2116 0 1780600 -235.2116 -235.2116 -0.048009657 -0.01819914 -0.055254482 -0.070575348 -235.2116 0 1780700 -235.2116 -235.2116 -0.0070196388 -0.013338534 0.0074817013 -0.015202084 -235.2116 0 1780800 -235.2116 -235.2116 -0.014852809 -0.021425771 -0.01130466 -0.011827995 -235.2116 0 1780900 -235.2116 -235.2116 -0.028833465 -0.018962293 -0.011893462 -0.05564464 -235.2116 0 1780989 -235.2116 -235.2116 0.00020559207 0.00078708368 -0.0031283074 0.0029579999 -235.2116 0 Loop time of 0.562744 on 1 procs for 1131 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204255592 -235.211595634 -235.211595634 Force two-norm initial, final = 1.20012 9.4771e-06 Force max component initial, final = 1.01977 6.71561e-06 Final line search alpha, max atom move = 1 6.71561e-06 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30029 | 0.30029 | 0.30029 | 0.0 | 53.36 Neigh | 0.17168 | 0.17168 | 0.17168 | 0.0 | 30.51 Comm | 0.03164 | 0.03164 | 0.03164 | 0.0 | 5.62 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.17 Other | | 0.05799 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 Neighbor list builds = 772 Dangerous builds = 673 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780989 -235.239 -235.239 -273.53061 -135.4197 -200.49116 -484.68098 -235.239 0 1781000 -235.24669 -235.24669 -13.696357 -18.130784 -18.445247 -4.5130403 -235.24669 0 1781100 -235.24795 -235.24795 -16.611522 -17.426277 -18.248009 -14.160279 -235.24795 0 1781200 -235.24841 -235.24841 -2.1878761 -2.0644661 -0.98943348 -3.5097286 -235.24841 0 1781300 -235.24848 -235.24848 -0.70861686 -0.23041896 -0.35030042 -1.5451312 -235.24848 0 1781400 -235.24849 -235.24849 0.5679513 0.68951857 0.42967901 0.5846563 -235.24849 0 1781500 -235.2485 -235.2485 -0.0018436052 -0.027584844 0.068168467 -0.046114438 -235.2485 0 1781600 -235.2485 -235.2485 0.038286325 0.033419826 0.036182978 0.045256172 -235.2485 0 1781700 -235.2485 -235.2485 -0.0094414577 -0.0065060546 0.0027162127 -0.024534531 -235.2485 0 1781800 -235.2485 -235.2485 -0.0070235013 -0.0074237029 0.0021041667 -0.015750968 -235.2485 0 1781900 -235.2485 -235.2485 -0.0057792722 -0.011468795 0.00078059429 -0.006649616 -235.2485 0 1781934 -235.2485 -235.2485 -0.0084260557 -0.0056610812 -0.0082574501 -0.011359636 -235.2485 0 Loop time of 0.39458 on 1 procs for 945 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.238997683 -235.248495055 -235.248495055 Force two-norm initial, final = 1.17564 4.45936e-05 Force max component initial, final = 1.04059 2.43946e-05 Final line search alpha, max atom move = 1 2.43946e-05 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25117 | 0.25117 | 0.25117 | 0.0 | 63.65 Neigh | 0.073084 | 0.073084 | 0.073084 | 0.0 | 18.52 Comm | 0.020616 | 0.020616 | 0.020616 | 0.0 | 5.22 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.04 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.20 Other | | 0.04874 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 350 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781934 -235.29397 -235.29397 -229.77782 -92.851521 -159.35742 -437.12451 -235.29397 0 1782000 -235.3006 -235.3006 -1.1147644 -0.64626821 -0.71187246 -1.9861525 -235.3006 0 1782100 -235.30076 -235.30076 -14.639118 -14.412282 -19.649429 -9.8556431 -235.30076 0 1782200 -235.30078 -235.30078 -1.60539 0.95889926 -4.1292398 -1.6458295 -235.30078 0 1782300 -235.30079 -235.30079 0.0016609452 0.083651371 0.030379893 -0.10904843 -235.30079 0 1782400 -235.30079 -235.30079 -0.0051912093 -0.019079473 -0.0060545227 0.0095603674 -235.30079 0 1782500 -235.30079 -235.30079 -0.00028428209 0.0001667628 -0.00037334837 -0.00064626071 -235.30079 0 1782600 -235.30079 -235.30079 -0.00035904967 -0.00081723018 0.00077063047 -0.0010305493 -235.30079 0 1782646 -235.30079 -235.30079 -4.2606873e-07 -1.3884271e-06 -1.1017211e-05 1.1127432e-05 -235.30079 0 Loop time of 0.287411 on 1 procs for 712 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.293971691 -235.300786614 -235.300786614 Force two-norm initial, final = 1.03129 2.11737e-07 Force max component initial, final = 0.937917 4.29061e-08 Final line search alpha, max atom move = 0.5 2.14531e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19047 | 0.19047 | 0.19047 | 0.0 | 66.27 Neigh | 0.04484 | 0.04484 | 0.04484 | 0.0 | 15.60 Comm | 0.01457 | 0.01457 | 0.01457 | 0.0 | 5.07 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.05 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.22 Other | | 0.03676 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 214 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782646 -235.34931 -235.34931 -161.93209 -52.038786 -99.66398 -334.09352 -235.34931 0 1782700 -235.35174 -235.35174 -18.536557 -2.6113807 12.648137 -65.646427 -235.35174 0 1782800 -235.35253 -235.35253 9.0586973 7.1858979 5.5580843 14.43211 -235.35253 0 1782900 -235.35269 -235.35269 -8.2469431 -10.205775 -12.663972 -1.8710824 -235.35269 0 1783000 -235.3528 -235.3528 71.058248 63.074516 57.104321 92.995907 -235.3528 0 1783100 -235.353 -235.353 0.11509231 3.9929442 0.15756928 -3.8052366 -235.353 0 1783200 -235.35302 -235.35302 0.56502079 0.69296346 0.70350445 0.29859446 -235.35302 0 1783300 -235.35302 -235.35302 0.019554715 0.014286437 0.037114356 0.0072633535 -235.35302 0 1783400 -235.35302 -235.35302 -0.021777332 -0.019970391 -0.019168034 -0.026193573 -235.35302 0 1783500 -235.35302 -235.35302 4.5579768e-06 0.00031239402 -0.00016386896 -0.00013485113 -235.35302 0 1783600 -235.35302 -235.35302 9.143783e-07 9.1408498e-07 8.6358985e-07 9.6546006e-07 -235.35302 0 1783700 -235.35302 -235.35302 2.8420007e-11 -9.7077461e-10 2.5292625e-09 -1.4732279e-09 -235.35302 0 1783704 -235.35302 -235.35302 -2.5707814e-10 -2.1721315e-10 -1.5491629e-10 -3.9910499e-10 -235.35302 0 Loop time of 0.542842 on 1 procs for 1058 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.349312484 -235.3530174 -235.3530174 Force two-norm initial, final = 0.766538 1.89789e-11 Force max component initial, final = 0.71652 8.0383e-12 Final line search alpha, max atom move = 0.5 4.01915e-12 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29552 | 0.29552 | 0.29552 | 0.0 | 54.44 Neigh | 0.14832 | 0.14832 | 0.14832 | 0.0 | 27.32 Comm | 0.028522 | 0.028522 | 0.028522 | 0.0 | 5.25 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.15 Other | | 0.06947 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 724 Dangerous builds = 628 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783704 -235.39419 -235.39419 -142.79217 -84.722403 -60.661045 -282.99305 -235.39419 0 1783800 -235.39676 -235.39676 14.524022 12.116879 10.126156 21.32903 -235.39676 0 1783900 -235.39684 -235.39684 -10.836272 -13.074682 -15.714438 -3.7196957 -235.39684 0 1784000 -235.39704 -235.39704 -1.7191529 -2.0905101 -2.030857 -1.0360916 -235.39704 0 1784100 -235.39705 -235.39705 0.18109948 0.16899635 0.11840871 0.25589337 -235.39705 0 1784200 -235.39706 -235.39706 0.15705164 0.064660376 0.18614862 0.22034592 -235.39706 0 1784300 -235.39706 -235.39706 0.10881658 0.13260844 0.17051959 0.023321724 -235.39706 0 1784400 -235.39706 -235.39706 0.016931607 0.040088456 -0.0024767316 0.013183097 -235.39706 0 1784500 -235.39706 -235.39706 -4.903311e-06 0.00023949188 -0.00015950951 -9.4692311e-05 -235.39706 0 1784544 -235.39706 -235.39706 -0.00060222482 -0.0019283606 0.0010023075 -0.00088062143 -235.39706 0 Loop time of 0.39552 on 1 procs for 840 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 = -235.394194757 -235.397055155 -235.397055155 Force two-norm initial, final = 0.655966 5.03442e-06 Force max component initial, final = 0.606742 4.1329e-06 Final line search alpha, max atom move = 1 4.1329e-06 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23876 | 0.23876 | 0.23876 | 0.0 | 60.36 Neigh | 0.087442 | 0.087442 | 0.087442 | 0.0 | 22.11 Comm | 0.021152 | 0.021152 | 0.021152 | 0.0 | 5.35 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.20 Other | | 0.04726 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 410 Dangerous builds = 343 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784544 -235.42897 -235.42897 -101.76785 -74.92033 -8.4405042 -221.94272 -235.42897 0 1784600 -235.4305 -235.4305 -29.734722 -34.359162 -38.412566 -16.432437 -235.4305 0 1784700 -235.43109 -235.43109 -3.1187697 0.45499314 3.3465336 -13.157836 -235.43109 0 1784800 -235.4312 -235.4312 8.7289431 6.9306991 5.561509 13.694621 -235.4312 0 1784900 -235.43131 -235.43131 -1.9863932 -3.1239034 -4.1702003 1.3349242 -235.43131 0 1785000 -235.43138 -235.43138 0.081382193 0.12746761 -0.032307351 0.14898632 -235.43138 0 1785100 -235.43138 -235.43138 0.14692465 -0.053636699 -0.081926829 0.57633748 -235.43138 0 1785200 -235.43138 -235.43138 -0.12166083 -0.15850871 -0.060471158 -0.14600262 -235.43138 0 1785300 -235.43138 -235.43138 0.00041399989 0.0020403207 -0.0020948118 0.0012964909 -235.43138 0 1785400 -235.43138 -235.43138 3.2148053e-06 1.1277653e-05 -9.2065453e-06 7.5733087e-06 -235.43138 0 1785500 -235.43138 -235.43138 1.5886645e-09 5.9506642e-09 -1.2641283e-08 1.1456612e-08 -235.43138 0 1785587 -235.43138 -235.43138 2.0542407e-09 1.1726703e-09 1.4704604e-09 3.5195913e-09 -235.43138 0 Loop time of 0.504172 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 = -235.428966582 -235.431379516 -235.431379516 Force two-norm initial, final = 0.512196 9.68449e-12 Force max component initial, final = 0.475721 7.547e-12 Final line search alpha, max atom move = 1 7.547e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27366 | 0.27366 | 0.27366 | 0.0 | 54.28 Neigh | 0.14565 | 0.14565 | 0.14565 | 0.0 | 28.89 Comm | 0.028487 | 0.028487 | 0.028487 | 0.0 | 5.65 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.19 Other | | 0.05528 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 667 Dangerous builds = 607 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785587 -235.45385 -235.45385 -65.586288 -51.307891 22.40031 -167.85128 -235.45385 0 1785600 -235.45556 -235.45556 26.096864 17.19462 29.889543 31.206429 -235.45556 0 1785700 -235.45582 -235.45582 -2.2528307 -2.1065162 -2.5688859 -2.0830901 -235.45582 0 1785800 -235.45582 -235.45582 -0.038568677 -0.012848383 -0.090096325 -0.012761323 -235.45582 0 1785900 -235.45583 -235.45583 -0.14079077 -0.047548946 -0.20118227 -0.17364109 -235.45583 0 1785943 -235.45583 -235.45583 -0.00025930888 -0.00042658798 -0.00036225726 1.0918602e-05 -235.45583 0 Loop time of 0.126631 on 1 procs for 356 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.453845101 -235.455825025 -235.455825025 Force two-norm initial, final = 0.388937 3.73055e-06 Force max component initial, final = 0.359714 9.86462e-07 Final line search alpha, max atom move = 0.5 4.93231e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086789 | 0.086789 | 0.086789 | 0.0 | 68.54 Neigh | 0.016811 | 0.016811 | 0.016811 | 0.0 | 13.28 Comm | 0.0062895 | 0.0062895 | 0.0062895 | 0.0 | 4.97 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.05 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.20 Other | | 0.01643 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1785943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785943 -235.46884 -235.46884 -28.39958 -29.987325 41.148188 -96.359602 -235.46884 0 1786000 -235.46977 -235.46977 -2.3295035 -2.2958227 -2.3131212 -2.3795666 -235.46977 0 1786100 -235.46978 -235.46978 0.39332713 -0.50010135 -0.41888432 2.0989671 -235.46978 0 1786200 -235.46978 -235.46978 0.024037022 -0.034133646 0.10473954 0.001505174 -235.46978 0 1786300 -235.46978 -235.46978 0.00032573791 0.0072711691 -0.0041890179 -0.0021049374 -235.46978 0 1786361 -235.46978 -235.46978 0.00012417788 3.7863921e-05 -8.1666795e-05 0.0004163365 -235.46978 0 Loop time of 0.145542 on 1 procs for 418 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.468838984 -235.469779527 -235.469779527 Force two-norm initial, final = 0.240618 2.16775e-06 Force max component initial, final = 0.206483 8.92468e-07 Final line search alpha, max atom move = 0.5 4.46234e-07 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10128 | 0.10128 | 0.10128 | 0.0 | 69.59 Neigh | 0.017893 | 0.017893 | 0.017893 | 0.0 | 12.29 Comm | 0.0070941 | 0.0070941 | 0.0070941 | 0.0 | 4.87 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.24 Other | | 0.01886 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 92 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786361 -235.47263 -235.47263 15.543323 -10.267602 50.928167 5.9694049 -235.47263 0 1786400 -235.47266 -235.47266 0.16945706 0.048782932 0.15802439 0.30156384 -235.47266 0 1786500 -235.47266 -235.47266 0.093534877 0.13488011 0.10480478 0.040919739 -235.47266 0 1786600 -235.47266 -235.47266 0.090693459 0.14609947 0.11245516 0.013525753 -235.47266 0 1786700 -235.47266 -235.47266 0.05773764 0.07494256 0.048489117 0.049781242 -235.47266 0 1786800 -235.47266 -235.47266 0.0044393382 0.0061181233 0.013805048 -0.0066051566 -235.47266 0 1786900 -235.47266 -235.47266 -0.00012170203 -0.0001010696 -0.00019877124 -6.526525e-05 -235.47266 0 1787000 -235.47266 -235.47266 5.2533984e-06 7.7812557e-06 8.9085937e-06 -9.296542e-07 -235.47266 0 1787100 -235.47266 -235.47266 -2.6089104e-09 2.6434357e-07 7.4815303e-08 -3.4698561e-07 -235.47266 0 1787141 -235.47266 -235.47266 4.9115484e-09 6.162928e-09 4.1701146e-09 4.4016027e-09 -235.47266 0 Loop time of 0.243564 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472626862 -235.4726553 -235.4726553 Force two-norm initial, final = 0.112235 1.89859e-11 Force max component initial, final = 0.109127 1.32089e-11 Final line search alpha, max atom move = 1 1.32089e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19331 | 0.19331 | 0.19331 | 0.0 | 79.37 Neigh | 0.002965 | 0.002965 | 0.002965 | 0.0 | 1.22 Comm | 0.010683 | 0.010683 | 0.010683 | 0.0 | 4.39 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.06 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.26 Other | | 0.03583 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 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 : 1787141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787141 -235.46804 -235.46804 49.816086 8.3933033 46.659391 94.395563 -235.46804 0 1787200 -235.46866 -235.46866 3.7316489 5.9277639 2.0180462 3.2491365 -235.46866 0 1787300 -235.46868 -235.46868 0.23995622 0.58094083 -0.26281498 0.4017428 -235.46868 0 1787400 -235.46868 -235.46868 0.150247 0.16950209 -0.096619768 0.37785868 -235.46868 0 1787500 -235.46868 -235.46868 0.10995525 0.13694336 0.083705105 0.10921729 -235.46868 0 1787600 -235.46868 -235.46868 0.0017682795 0.0017995765 0.00080160366 0.0027036583 -235.46868 0 1787700 -235.46868 -235.46868 0.0046004141 0.0072398318 0.0016745486 0.0048868619 -235.46868 0 1787800 -235.46868 -235.46868 0.0019236226 0.0013892561 0.003067769 0.0013138427 -235.46868 0 1787900 -235.46868 -235.46868 -2.7602817e-05 0.00030361772 0.0003619431 -0.00074836927 -235.46868 0 1788000 -235.46868 -235.46868 -2.057766e-05 9.6732344e-06 -5.7293309e-05 -1.4112906e-05 -235.46868 0 1788017 -235.46868 -235.46868 3.4615079e-05 2.6711942e-05 4.0863876e-05 3.626942e-05 -235.46868 0 Loop time of 0.312158 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 = -235.468036979 -235.468680212 -235.468680212 Force two-norm initial, final = 0.230684 1.31888e-07 Force max component initial, final = 0.202275 8.75719e-08 Final line search alpha, max atom move = 1 8.75719e-08 Iterations, force evaluations = 876 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2358 | 0.2358 | 0.2358 | 0.0 | 75.54 Neigh | 0.015501 | 0.015501 | 0.015501 | 0.0 | 4.97 Comm | 0.014295 | 0.014295 | 0.014295 | 0.0 | 4.58 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.05 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.25 Other | | 0.04563 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 69 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 : 1788017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788017 -235.46104 -235.46104 28.659663 -15.913026 23.202549 78.689466 -235.46104 0 1788100 -235.46158 -235.46158 -0.08821239 -0.35785699 1.0274215 -0.93420169 -235.46158 0 1788200 -235.46158 -235.46158 -0.087173308 -0.045334172 -0.034632767 -0.18155299 -235.46158 0 1788300 -235.46158 -235.46158 -0.012263689 -0.016471366 -0.0012543176 -0.019065384 -235.46158 0 1788394 -235.46158 -235.46158 -9.3523917e-05 0.0002409484 -0.00050316142 -1.835873e-05 -235.46158 0 Loop time of 0.133296 on 1 procs for 377 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.461040179 -235.46157915 -235.46157915 Force two-norm initial, final = 0.184661 1.77673e-06 Force max component initial, final = 0.168637 1.07835e-06 Final line search alpha, max atom move = 0.5 5.39174e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095628 | 0.095628 | 0.095628 | 0.0 | 71.74 Neigh | 0.012785 | 0.012785 | 0.012785 | 0.0 | 9.59 Comm | 0.0063992 | 0.0063992 | 0.0063992 | 0.0 | 4.80 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.23 Other | | 0.01813 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 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 : 1788394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788394 -235.44894 -235.44894 -23.700824 -74.595298 -2.8274055 6.3202326 -235.44894 0 1788400 -235.44897 -235.44897 -0.83189816 -7.5287062 -7.4035451 12.436557 -235.44897 0 1788500 -235.44903 -235.44903 -0.025525167 -0.02403572 -0.031452061 -0.02108772 -235.44903 0 1788600 -235.44903 -235.44903 0.00011924431 0.0011366482 5.6246884e-05 -0.00083516213 -235.44903 0 1788622 -235.44903 -235.44903 0.00095574673 0.00074488594 0.0010704374 0.0010519169 -235.44903 0 Loop time of 0.0718188 on 1 procs for 228 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.448936067 -235.449030787 -235.449030787 Force two-norm initial, final = 0.161578 3.63513e-06 Force max component initial, final = 0.15987 2.29357e-06 Final line search alpha, max atom move = 1 2.29357e-06 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051755 | 0.051755 | 0.051755 | 0.0 | 72.06 Neigh | 0.0067854 | 0.0067854 | 0.0067854 | 0.0 | 9.45 Comm | 0.0034237 | 0.0034237 | 0.0034237 | 0.0 | 4.77 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.06 Modify | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.22 Other | | 0.009654 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 36 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 : 1788622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788622 -235.45684 -235.45684 -56.017767 -15.782676 -36.667549 -115.60308 -235.45684 0 1788700 -235.45765 -235.45765 -1.0579769 0.095449944 -4.3256149 1.0562342 -235.45765 0 1788800 -235.45766 -235.45766 0.20347054 0.34602729 0.18622455 0.078159773 -235.45766 0 1788900 -235.45766 -235.45766 0.13773708 0.09672343 0.21251483 0.10397299 -235.45766 0 1789000 -235.45766 -235.45766 -0.10942822 -0.075015103 -0.058669613 -0.19459995 -235.45766 0 1789100 -235.45766 -235.45766 -0.013570193 -0.0038137034 -0.028440533 -0.0084563423 -235.45766 0 1789200 -235.45766 -235.45766 -0.03865047 -0.034936665 -0.027778884 -0.053235862 -235.45766 0 1789300 -235.45766 -235.45766 -0.045196278 -0.030246889 -0.054667145 -0.0506748 -235.45766 0 1789400 -235.45766 -235.45766 -0.00025897684 -0.00053442798 -9.8701953e-05 -0.00014380057 -235.45766 0 1789500 -235.45766 -235.45766 -0.00012280312 -7.3907381e-05 -0.00013309639 -0.0001614056 -235.45766 0 1789600 -235.45766 -235.45766 -1.3228926e-05 -1.3887733e-05 -1.2536315e-05 -1.3262729e-05 -235.45766 0 1789679 -235.45766 -235.45766 4.6836271e-09 -2.4012702e-07 1.7955071e-07 7.4627184e-08 -235.45766 0 Loop time of 0.371588 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.456837212 -235.457662652 -235.457662652 Force two-norm initial, final = 0.267924 2.47629e-09 Force max component initial, final = 0.247741 7.88498e-10 Final line search alpha, max atom move = 0.5 3.94249e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27559 | 0.27559 | 0.27559 | 0.0 | 74.17 Neigh | 0.023844 | 0.023844 | 0.023844 | 0.0 | 6.42 Comm | 0.017433 | 0.017433 | 0.017433 | 0.0 | 4.69 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.05 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.25 Other | | 0.05362 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 104 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 : 1789679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789679 -235.43945 -235.43945 -68.850172 -128.66943 -27.619457 -50.261627 -235.43945 0 1789700 -235.43955 -235.43955 -4.3567691 -11.063768 3.348394 -5.354933 -235.43955 0 1789800 -235.43956 -235.43956 -0.34189556 -0.47664738 -0.1064002 -0.44263909 -235.43956 0 1789900 -235.43956 -235.43956 0.010577216 -0.120505 0.078606626 0.073630026 -235.43956 0 1790000 -235.43956 -235.43956 -0.023801545 0.0053908086 -0.017560135 -0.059235309 -235.43956 0 1790100 -235.43956 -235.43956 -7.7410579e-05 -0.00016930012 0.00048032013 -0.00054325175 -235.43956 0 1790200 -235.43956 -235.43956 4.2520624e-05 1.2237213e-05 0.00011757701 -2.2523482e-06 -235.43956 0 1790230 -235.43956 -235.43956 -7.9603666e-08 -9.452968e-07 -4.9959542e-07 1.2060812e-06 -235.43956 0 Loop time of 0.181295 on 1 procs for 551 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.439453836 -235.439560731 -235.439560731 Force two-norm initial, final = 0.301989 1.00015e-08 Force max component initial, final = 0.275716 2.58378e-09 Final line search alpha, max atom move = 0.5 1.29189e-09 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13959 | 0.13959 | 0.13959 | 0.0 | 77.00 Neigh | 0.0061889 | 0.0061889 | 0.0061889 | 0.0 | 3.41 Comm | 0.0083034 | 0.0083034 | 0.0083034 | 0.0 | 4.58 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.05 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.26 Other | | 0.02664 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 1790230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790230 -235.41257 -235.41257 -85.184215 -154.25484 -39.63624 -61.661563 -235.41257 0 1790300 -235.41271 -235.41271 0.54366051 0.51556923 0.068167503 1.0472448 -235.41271 0 1790400 -235.41272 -235.41272 -0.035037797 -0.2908162 -0.040956713 0.22665952 -235.41272 0 1790500 -235.41272 -235.41272 0.0088536086 0.0076508129 0.0045304213 0.014379592 -235.41272 0 1790569 -235.41272 -235.41272 -0.0010009105 -0.0017832786 -0.00092329718 -0.00029615561 -235.41272 0 Loop time of 0.115098 on 1 procs for 339 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 = -235.412565079 -235.412715656 -235.412715656 Force two-norm initial, final = 0.366069 4.80229e-06 Force max component initial, final = 0.330489 3.82234e-06 Final line search alpha, max atom move = 1 3.82234e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08391 | 0.08391 | 0.08391 | 0.0 | 72.90 Neigh | 0.0092239 | 0.0092239 | 0.0092239 | 0.0 | 8.01 Comm | 0.0056646 | 0.0056646 | 0.0056646 | 0.0 | 4.92 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.04 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.21 Other | | 0.01601 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790569 -235.37931 -235.37931 -65.309304 -127.95028 -42.747785 -25.22985 -235.37931 0 1790600 -235.37947 -235.37947 -0.21154182 -0.50824503 -0.22496583 0.0985854 -235.37947 0 1790700 -235.37948 -235.37948 1.5546764 1.4192516 1.7455979 1.4991796 -235.37948 0 1790800 -235.37948 -235.37948 0.0052280237 -0.053953174 0.011825299 0.057811946 -235.37948 0 1790900 -235.37948 -235.37948 -0.054516264 -0.10491852 -0.015615155 -0.043015113 -235.37948 0 1791000 -235.37948 -235.37948 -0.011101641 0.0017516632 -0.015808886 -0.019247701 -235.37948 0 1791100 -235.37948 -235.37948 0.00031251854 -0.00012089732 0.00066834634 0.00039010661 -235.37948 0 1791200 -235.37948 -235.37948 1.0184476e-07 1.6630043e-05 -2.8080702e-06 -1.3516439e-05 -235.37948 0 1791300 -235.37948 -235.37948 1.4198181e-09 4.4083023e-08 -1.1465722e-09 -3.8676997e-08 -235.37948 0 1791346 -235.37948 -235.37948 -8.9803822e-09 1.3336133e-08 -3.0645199e-08 -9.6320812e-09 -235.37948 0 Loop time of 0.258028 on 1 procs for 777 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.379314855 -235.379477108 -235.379477108 Force two-norm initial, final = 0.294992 8.08603e-11 Force max component initial, final = 0.27408 6.56249e-11 Final line search alpha, max atom move = 1 6.56249e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20165 | 0.20165 | 0.20165 | 0.0 | 78.15 Neigh | 0.0045278 | 0.0045278 | 0.0045278 | 0.0 | 1.75 Comm | 0.011621 | 0.011621 | 0.011621 | 0.0 | 4.50 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.05 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.26 Other | | 0.03943 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791346 -235.34686 -235.34686 -10.445005 -42.118834 -40.227027 51.010846 -235.34686 0 1791400 -235.34753 -235.34753 -1.2331852 -4.3383775 -2.2802809 2.9191029 -235.34753 0 1791500 -235.34754 -235.34754 -0.55909628 -0.93685959 -0.26519365 -0.4752356 -235.34754 0 1791600 -235.34754 -235.34754 -0.0034030181 -0.012056141 -0.028003155 0.029850241 -235.34754 0 1791700 -235.34754 -235.34754 0.0099341561 0.008708155 0.013608208 0.0074861058 -235.34754 0 1791800 -235.34754 -235.34754 -0.0001167752 -0.00021360967 -0.0001348656 -1.8503162e-06 -235.34754 0 1791900 -235.34754 -235.34754 -0.00014019467 -5.868201e-05 -8.1991644e-05 -0.00027991036 -235.34754 0 1792000 -235.34754 -235.34754 3.1530922e-06 1.3406342e-05 5.3715275e-06 -9.3185931e-06 -235.34754 0 1792071 -235.34754 -235.34754 1.8474072e-07 5.095215e-07 3.2785822e-07 -2.8315755e-07 -235.34754 0 Loop time of 0.234193 on 1 procs for 725 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.346858686 -235.347536518 -235.347536518 Force two-norm initial, final = 0.17524 2.78644e-09 Force max component initial, final = 0.109253 1.09122e-09 Final line search alpha, max atom move = 0.5 5.45612e-10 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17835 | 0.17835 | 0.17835 | 0.0 | 76.16 Neigh | 0.010921 | 0.010921 | 0.010921 | 0.0 | 4.66 Comm | 0.010637 | 0.010637 | 0.010637 | 0.0 | 4.54 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.05 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.24 Other | | 0.0336 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792071 -235.3275 -235.3275 73.822022 92.468856 -13.850936 142.84815 -235.3275 0 1792100 -235.32967 -235.32967 2.9315203 -0.75581454 1.4670731 8.0833023 -235.32967 0 1792200 -235.33003 -235.33003 -4.6314512 -1.9005454 -2.1819114 -9.8118969 -235.33003 0 1792300 -235.33005 -235.33005 -0.28845349 -0.18976726 -0.95029369 0.27470049 -235.33005 0 1792400 -235.33006 -235.33006 0.50773837 0.51790344 0.47176546 0.53354621 -235.33006 0 1792500 -235.33006 -235.33006 -0.015529042 -0.04174504 -0.0058656021 0.0010235143 -235.33006 0 1792600 -235.33006 -235.33006 -0.043287164 -0.041717439 -0.012895236 -0.075248818 -235.33006 0 1792700 -235.33006 -235.33006 -0.0054867737 -0.012110997 0.0055372701 -0.0098865939 -235.33006 0 1792800 -235.33006 -235.33006 -0.026302992 -0.039079153 -0.018112935 -0.021716887 -235.33006 0 1792900 -235.33006 -235.33006 0.0029738415 0.00065845609 0.0085936174 -0.00033054888 -235.33006 0 1792938 -235.33006 -235.33006 0.00029691467 -0.0011372321 0.0041553907 -0.0021274146 -235.33006 0 Loop time of 0.553144 on 1 procs for 867 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.327497645 -235.330056149 -235.330056149 Force two-norm initial, final = 0.376576 1.03258e-05 Force max component initial, final = 0.305947 8.91099e-06 Final line search alpha, max atom move = 1 8.91099e-06 Iterations, force evaluations = 867 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40151 | 0.40151 | 0.40151 | 0.0 | 72.59 Neigh | 0.046201 | 0.046201 | 0.046201 | 0.0 | 8.35 Comm | 0.01655 | 0.01655 | 0.01655 | 0.0 | 2.99 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.13 Other | | 0.08799 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 221 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792938 -235.32959 -235.32959 6.3543079 8.944928 -0.11124239 10.229238 -235.32959 0 1793000 -235.3296 -235.3296 -0.1943893 -0.6371145 0.13030375 -0.076357156 -235.3296 0 1793100 -235.3296 -235.3296 -0.091089752 -0.066651264 -0.066392279 -0.14022571 -235.3296 0 1793200 -235.3296 -235.3296 0.0049788928 0.0098718605 -0.035229102 0.04029392 -235.3296 0 1793300 -235.3296 -235.3296 0.0062940436 0.010527099 0.0066720847 0.0016829468 -235.3296 0 1793400 -235.3296 -235.3296 -8.4467188e-06 -0.00011629002 -7.6728279e-05 0.00016767814 -235.3296 0 1793424 -235.3296 -235.3296 1.9649933e-06 1.2845004e-05 6.704818e-06 -1.3654842e-05 -235.3296 0 Loop time of 0.341323 on 1 procs for 486 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.329589414 -235.329601845 -235.329601845 Force two-norm initial, final = 0.0296478 5.17782e-08 Force max component initial, final = 0.0219154 2.92544e-08 Final line search alpha, max atom move = 1 2.92544e-08 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30087 | 0.30087 | 0.30087 | 0.0 | 88.15 Neigh | 0.0021994 | 0.0021994 | 0.0021994 | 0.0 | 0.64 Comm | 0.0074701 | 0.0074701 | 0.0074701 | 0.0 | 2.19 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.13 Other | | 0.03025 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1793424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793424 -235.34264 -235.34264 -83.549594 -110.53864 9.7342025 -149.84434 -235.34264 0 1793500 -235.34498 -235.34498 21.308697 11.807909 17.502536 34.615644 -235.34498 0 1793600 -235.34521 -235.34521 -8.8357735 -11.206211 -9.6820398 -5.6190695 -235.34521 0 1793700 -235.3453 -235.3453 -1.5494208 2.7622818 0.13937445 -7.5499188 -235.3453 0 1793800 -235.34545 -235.34545 17.046117 15.621251 16.226497 19.290603 -235.34545 0 1793900 -235.34553 -235.34553 7.7689426 6.2599081 11.234466 5.8124537 -235.34553 0 1794000 -235.34554 -235.34554 0.24772849 -0.46240414 0.75923094 0.44635867 -235.34554 0 1794100 -235.34554 -235.34554 0.016480418 0.01229268 0.050434729 -0.013286155 -235.34554 0 1794200 -235.34554 -235.34554 0.006254253 -0.024679352 0.048009113 -0.0045670016 -235.34554 0 1794300 -235.34554 -235.34554 0.030950264 0.041196984 0.034921734 0.016732073 -235.34554 0 1794400 -235.34554 -235.34554 0.03022522 0.047070504 0.024336028 0.019269129 -235.34554 0 1794482 -235.34554 -235.34554 -1.4500397e-05 -1.9486679e-05 -6.4255344e-06 -1.7588976e-05 -235.34554 0 Loop time of 0.644822 on 1 procs for 1058 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.342635703 -235.345539099 -235.345539099 Force two-norm initial, final = 0.409463 2.48354e-06 Force max component initial, final = 0.321039 5.80836e-07 Final line search alpha, max atom move = 0.5 2.90418e-07 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35194 | 0.35194 | 0.35194 | 0.0 | 54.58 Neigh | 0.18286 | 0.18286 | 0.18286 | 0.0 | 28.36 Comm | 0.046253 | 0.046253 | 0.046253 | 0.0 | 7.17 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.15 Other | | 0.0626 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 691 Dangerous builds = 594 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794482 -235.37599 -235.37599 -4.5344894 16.098344 39.557512 -69.259325 -235.37599 0 1794500 -235.37684 -235.37684 16.827772 19.466905 26.688303 4.3281073 -235.37684 0 1794600 -235.37688 -235.37688 0.082088655 0.13882466 0.094550687 0.012890616 -235.37688 0 1794700 -235.37688 -235.37688 -0.0018499291 -0.018322548 0.0028245348 0.009948226 -235.37688 0 1794800 -235.37688 -235.37688 0.0034297695 0.0065403345 0.020149574 -0.0164006 -235.37688 0 1794900 -235.37688 -235.37688 0.0013489147 0.0016154575 0.0014184311 0.0010128554 -235.37688 0 1794931 -235.37688 -235.37688 0.0053262343 0.0047809871 0.0051093583 0.0060883577 -235.37688 0 Loop time of 0.266641 on 1 procs for 449 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.375993411 -235.376878192 -235.376878192 Force two-norm initial, final = 0.186085 1.9927e-05 Force max component initial, final = 0.148339 1.30438e-05 Final line search alpha, max atom move = 1 1.30438e-05 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20114 | 0.20114 | 0.20114 | 0.0 | 75.44 Neigh | 0.011026 | 0.011026 | 0.011026 | 0.0 | 4.14 Comm | 0.0088937 | 0.0088937 | 0.0088937 | 0.0 | 3.34 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.18 Other | | 0.04503 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 1794931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794931 -235.41021 -235.41021 61.520732 120.7175 43.460036 20.38466 -235.41021 0 1795000 -235.41038 -235.41038 0.075595701 0.053116445 -0.008531668 0.18220233 -235.41038 0 1795100 -235.41038 -235.41038 0.081995828 0.10893959 0.08921633 0.047831568 -235.41038 0 1795200 -235.41038 -235.41038 0.12327868 0.058747475 0.14547832 0.16561025 -235.41038 0 1795300 -235.41038 -235.41038 -0.00013329271 0.038312408 0.035248299 -0.073960585 -235.41038 0 1795400 -235.41038 -235.41038 -0.0019839921 -0.0039119657 -0.002945943 0.00090593253 -235.41038 0 1795500 -235.41038 -235.41038 -0.00011669857 0.0011272885 0.00040941689 -0.0018868011 -235.41038 0 1795507 -235.41038 -235.41038 0.0016177802 0.0019445159 0.0018161222 0.0010927027 -235.41038 0 Loop time of 0.244967 on 1 procs for 576 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.410214893 -235.410384917 -235.410384917 Force two-norm initial, final = 0.27948 6.29466e-06 Force max component initial, final = 0.258546 4.16336e-06 Final line search alpha, max atom move = 1 4.16336e-06 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17525 | 0.17525 | 0.17525 | 0.0 | 71.54 Neigh | 0.010075 | 0.010075 | 0.010075 | 0.0 | 4.11 Comm | 0.029008 | 0.029008 | 0.029008 | 0.0 | 11.84 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.04 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.20 Other | | 0.03004 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 39 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 : 1795507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795507 -235.43771 -235.43771 84.336529 153.89882 39.256262 59.854503 -235.43771 0 1795600 -235.43786 -235.43786 -0.34043501 -0.5984564 -0.44845397 0.025605348 -235.43786 0 1795700 -235.43786 -235.43786 -0.043555096 0.18798331 -0.086579656 -0.23206894 -235.43786 0 1795800 -235.43786 -235.43786 -0.099823506 -0.076677752 -0.14252853 -0.080264238 -235.43786 0 1795900 -235.43786 -235.43786 0.014543984 -0.028593578 -0.079107127 0.15133266 -235.43786 0 1796000 -235.43786 -235.43786 0.0051160373 0.0044314743 0.0067570621 0.0041595755 -235.43786 0 1796039 -235.43786 -235.43786 -0.00036449765 0.00010032642 -0.00027626032 -0.00091755905 -235.43786 0 Loop time of 0.203716 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.437710858 -235.437859364 -235.437859364 Force two-norm initial, final = 0.363733 2.0805e-06 Force max component initial, final = 0.329659 1.96606e-06 Final line search alpha, max atom move = 1 1.96606e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15255 | 0.15255 | 0.15255 | 0.0 | 74.88 Neigh | 0.011245 | 0.011245 | 0.011245 | 0.0 | 5.52 Comm | 0.00949 | 0.00949 | 0.00949 | 0.0 | 4.66 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.24 Other | | 0.02986 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 1796039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796039 -235.4565 -235.4565 69.614066 130.68187 27.666962 50.493366 -235.4565 0 1796100 -235.45661 -235.45661 -0.72909366 -1.0383713 0.7806152 -1.9295249 -235.45661 0 1796200 -235.45662 -235.45662 0.14489124 0.1647959 0.16580175 0.10407607 -235.45662 0 1796300 -235.45662 -235.45662 0.00030892445 -0.00091101783 0.022471995 -0.020634204 -235.45662 0 1796400 -235.45662 -235.45662 -0.00037872881 -0.0024589851 -0.0036437846 0.0049665833 -235.45662 0 1796500 -235.45662 -235.45662 -0.00097855159 0.0017265017 -0.0020725422 -0.0025896143 -235.45662 0 1796600 -235.45662 -235.45662 -2.4320121e-05 -1.8664112e-05 -5.2090622e-06 -4.9087188e-05 -235.45662 0 1796641 -235.45662 -235.45662 -5.5340812e-07 -2.7727552e-07 5.2092047e-07 -1.9038693e-06 -235.45662 0 Loop time of 0.281409 on 1 procs for 602 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.456504635 -235.456615596 -235.456615596 Force two-norm initial, final = 0.306075 1.09705e-08 Force max component initial, final = 0.27998 4.07999e-09 Final line search alpha, max atom move = 1 4.07999e-09 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21122 | 0.21122 | 0.21122 | 0.0 | 75.06 Neigh | 0.013347 | 0.013347 | 0.013347 | 0.0 | 4.74 Comm | 0.010484 | 0.010484 | 0.010484 | 0.0 | 3.73 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.04 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.20 Other | | 0.04569 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 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 : 1796641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796641 -235.46748 -235.46748 34.401467 81.14162 12.755642 9.3071399 -235.46748 0 1796700 -235.46756 -235.46756 0.014081667 0.063098512 -0.036534023 0.015680511 -235.46756 0 1796800 -235.46756 -235.46756 0.014737391 0.056937549 -0.025780398 0.013055023 -235.46756 0 1796900 -235.46756 -235.46756 0.043618883 0.039375684 0.05643393 0.035047033 -235.46756 0 1797000 -235.46756 -235.46756 -0.001575587 -0.0047886044 0.0031003692 -0.0030385259 -235.46756 0 1797091 -235.46756 -235.46756 4.7072573e-09 1.2788013e-06 -1.4405931e-06 1.7591357e-07 -235.46756 0 Loop time of 0.26707 on 1 procs for 450 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.467481901 -235.467560162 -235.467560162 Force two-norm initial, final = 0.17771 1.23889e-08 Force max component initial, final = 0.173871 3.08768e-09 Final line search alpha, max atom move = 0.5 1.54384e-09 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22771 | 0.22771 | 0.22771 | 0.0 | 85.26 Neigh | 0.0065432 | 0.0065432 | 0.0065432 | 0.0 | 2.45 Comm | 0.0075195 | 0.0075195 | 0.0075195 | 0.0 | 2.82 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.17 Other | | 0.02476 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797091 -235.4733 -235.4733 -6.5690429 28.624208 -6.1848775 -42.14646 -235.4733 0 1797100 -235.47359 -235.47359 -40.267279 -44.022002 -39.844286 -36.935548 -235.47359 0 1797200 -235.47363 -235.47363 -0.02549796 -0.17128631 -0.19536853 0.29016097 -235.47363 0 1797300 -235.47363 -235.47363 -0.22392072 -0.22087509 -0.27162933 -0.17925775 -235.47363 0 1797400 -235.47363 -235.47363 0.0020236538 -0.0014103478 0.0081234495 -0.00064214031 -235.47363 0 1797500 -235.47363 -235.47363 0.00069301491 0.00042468428 0.00084997071 0.00080438973 -235.47363 0 1797600 -235.47363 -235.47363 1.2435564e-06 -4.4272682e-05 7.0826928e-06 4.0920659e-05 -235.47363 0 1797614 -235.47363 -235.47363 -5.792885e-05 -0.00013779364 -9.5777394e-05 5.9784482e-05 -235.47363 0 Loop time of 0.18397 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473304603 -235.473630961 -235.473630961 Force two-norm initial, final = 0.114194 3.82105e-07 Force max component initial, final = 0.0903194 2.95214e-07 Final line search alpha, max atom move = 1 2.95214e-07 Iterations, force evaluations = 523 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14012 | 0.14012 | 0.14012 | 0.0 | 76.17 Neigh | 0.008153 | 0.008153 | 0.008153 | 0.0 | 4.43 Comm | 0.0083611 | 0.0083611 | 0.0083611 | 0.0 | 4.54 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.05 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.24 Other | | 0.0268 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1797614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797614 -235.47626 -235.47626 -27.410606 1.7270711 -29.269536 -54.689352 -235.47626 0 1797700 -235.47653 -235.47653 -1.7199149 -2.0849874 -2.1211643 -0.9535929 -235.47653 0 1797800 -235.47654 -235.47654 -0.024833815 -0.030418717 0.006815244 -0.050897972 -235.47654 0 1797900 -235.47654 -235.47654 -0.014845186 -0.03847102 -0.010322309 0.004257772 -235.47654 0 1798000 -235.47654 -235.47654 0.00051436375 0.0014359042 0.001028553 -0.00092136592 -235.47654 0 1798100 -235.47654 -235.47654 0.00077323017 0.00076408794 0.00081855233 0.00073705023 -235.47654 0 1798200 -235.47654 -235.47654 0.00014762568 0.0001523903 0.00012165245 0.00016883428 -235.47654 0 1798300 -235.47654 -235.47654 2.1425124e-05 1.923089e-05 2.0398071e-05 2.464641e-05 -235.47654 0 1798381 -235.47654 -235.47654 2.4235123e-05 1.5840433e-05 1.5820022e-05 4.1044913e-05 -235.47654 0 Loop time of 0.372798 on 1 procs for 767 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.476263415 -235.476536398 -235.476536398 Force two-norm initial, final = 0.1357 1.00476e-07 Force max component initial, final = 0.117197 8.79701e-08 Final line search alpha, max atom move = 1 8.79701e-08 Iterations, force evaluations = 767 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25663 | 0.25663 | 0.25663 | 0.0 | 68.84 Neigh | 0.02309 | 0.02309 | 0.02309 | 0.0 | 6.19 Comm | 0.013967 | 0.013967 | 0.013967 | 0.0 | 3.75 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.04 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.19 Other | | 0.07827 | | | 21.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 92 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798381 -235.47236 -235.47236 11.3711 26.694436 -36.477638 43.896502 -235.47236 0 1798400 -235.47258 -235.47258 38.531773 11.250082 62.213907 42.131328 -235.47258 0 1798500 -235.47262 -235.47262 0.28684225 0.28359812 0.60409745 -0.027168825 -235.47262 0 1798600 -235.47262 -235.47262 -0.24286209 -0.11183361 -0.2185654 -0.39818726 -235.47262 0 1798700 -235.47262 -235.47262 -0.01594549 -0.084109729 0.031753671 0.004519587 -235.47262 0 1798800 -235.47262 -235.47262 -0.14958146 -0.13396553 -0.17560349 -0.13917535 -235.47262 0 1798900 -235.47262 -235.47262 4.2912641e-05 -0.0004282066 0.00026107732 0.00029586721 -235.47262 0 1798970 -235.47262 -235.47262 0.0019330162 0.00049681521 0.0041583936 0.0011438398 -235.47262 0 Loop time of 0.216858 on 1 procs for 589 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472358476 -235.472615516 -235.472615516 Force two-norm initial, final = 0.138235 9.40793e-06 Force max component initial, final = 0.0940622 8.91366e-06 Final line search alpha, max atom move = 1 8.91366e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16407 | 0.16407 | 0.16407 | 0.0 | 75.66 Neigh | 0.01067 | 0.01067 | 0.01067 | 0.0 | 4.92 Comm | 0.009907 | 0.009907 | 0.009907 | 0.0 | 4.57 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.05 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.24 Other | | 0.03158 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798970 -235.45792 -235.45792 55.852252 46.401764 -29.400039 150.55503 -235.45792 0 1799000 -235.4597 -235.4597 -13.965604 -12.277277 -9.1892316 -20.430304 -235.4597 0 1799100 -235.45976 -235.45976 -4.7799141 -2.415864 -6.843271 -5.0806073 -235.45976 0 1799200 -235.45976 -235.45976 0.10420575 -0.10616496 0.1296106 0.28917162 -235.45976 0 1799300 -235.45976 -235.45976 0.086327829 -0.03617258 0.065827709 0.22932836 -235.45976 0 1799400 -235.45976 -235.45976 0.028199459 0.029846949 0.017887266 0.036864161 -235.45976 0 1799500 -235.45976 -235.45976 0.035129375 0.029484165 0.038965817 0.036938144 -235.45976 0 1799600 -235.45976 -235.45976 0.00078535743 -0.0036143193 0.0098122971 -0.0038419055 -235.45976 0 1799700 -235.45976 -235.45976 -0.0099525639 0.00057176703 -0.010516837 -0.019912622 -235.45976 0 1799800 -235.45976 -235.45976 -0.0008175329 -0.00075433043 -0.00097474563 -0.00072352265 -235.45976 0 1799900 -235.45976 -235.45976 -1.4055132e-05 -1.1630536e-05 -1.4452543e-05 -1.6082317e-05 -235.45976 0 1800000 -235.45976 -235.45976 -1.817064e-08 -1.3199074e-08 -2.5028634e-08 -1.628421e-08 -235.45976 0 1800052 -235.45976 -235.45976 -8.2680261e-09 -8.4140127e-09 -7.3354602e-09 -9.0546055e-09 -235.45976 0 Loop time of 0.463686 on 1 procs for 1082 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457923708 -235.459756794 -235.459756794 Force two-norm initial, final = 0.353953 3.28038e-11 Force max component initial, final = 0.322617 1.93943e-11 Final line search alpha, max atom move = 1 1.93943e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33735 | 0.33735 | 0.33735 | 0.0 | 72.75 Neigh | 0.024446 | 0.024446 | 0.024446 | 0.0 | 5.27 Comm | 0.019335 | 0.019335 | 0.019335 | 0.0 | 4.17 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.04 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.23 Other | | 0.08132 | | | 17.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 112 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800052 -235.43564 -235.43564 81.486241 57.72937 -18.871443 205.6008 -235.43564 0 1800100 -235.43783 -235.43783 -10.985139 -12.367569 -13.738685 -6.8491625 -235.43783 0 1800200 -235.43803 -235.43803 2.6845861 2.1692212 2.1308048 3.7537322 -235.43803 0 1800300 -235.43805 -235.43805 0.079487898 0.10396524 0.0433648 0.091133651 -235.43805 0 1800400 -235.43805 -235.43805 -0.014265404 0.020787774 -0.076341332 0.012757346 -235.43805 0 1800477 -235.43805 -235.43805 0.00074917575 0.00039436207 0.0011698376 0.00068332756 -235.43805 0 Loop time of 0.217818 on 1 procs for 425 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 = -235.435635222 -235.438047978 -235.438047978 Force two-norm initial, final = 0.471889 1.05184e-05 Force max component initial, final = 0.440609 2.86713e-06 Final line search alpha, max atom move = 1 2.86713e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12323 | 0.12323 | 0.12323 | 0.0 | 56.57 Neigh | 0.05762 | 0.05762 | 0.05762 | 0.0 | 26.45 Comm | 0.012058 | 0.012058 | 0.012058 | 0.0 | 5.54 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.19 Other | | 0.02444 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 241 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800477 -235.40354 -235.40354 104.78563 70.960141 2.3259346 241.07081 -235.40354 0 1800500 -235.40562 -235.40562 50.140648 49.567648 42.337682 58.516615 -235.40562 0 1800600 -235.40586 -235.40586 0.18786504 -0.33928569 0.53164531 0.3712355 -235.40586 0 1800700 -235.40587 -235.40587 -0.2509124 -0.28201892 -0.10050946 -0.37020882 -235.40587 0 1800800 -235.40587 -235.40587 0.12274213 0.2628461 0.0035240512 0.10185624 -235.40587 0 1800900 -235.40587 -235.40587 0.15239854 0.13135895 0.16555464 0.16028202 -235.40587 0 1801000 -235.40587 -235.40587 -0.10857546 -0.14424624 -0.094677862 -0.086802288 -235.40587 0 1801100 -235.40587 -235.40587 0.0036729379 -0.0060902041 0.0080567437 0.009052274 -235.40587 0 1801200 -235.40587 -235.40587 -0.00010020446 -0.0006892539 -0.0017925217 0.0021811622 -235.40587 0 1801300 -235.40587 -235.40587 -0.00062954971 -0.00041669506 -0.00081451393 -0.00065744013 -235.40587 0 1801400 -235.40587 -235.40587 -2.1264192e-05 0.00010573148 -0.00032515948 0.00015563543 -235.40587 0 1801500 -235.40587 -235.40587 -8.3279819e-06 -9.4731367e-05 8.2933032e-05 -1.3185611e-05 -235.40587 0 1801586 -235.40587 -235.40587 2.719751e-07 1.6536625e-07 8.772927e-08 5.6282978e-07 -235.40587 0 Loop time of 0.451093 on 1 procs for 1109 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.403536015 -235.40587175 -235.40587175 Force two-norm initial, final = 0.550185 4.74394e-09 Force max component initial, final = 0.516679 1.78049e-09 Final line search alpha, max atom move = 0.5 8.90243e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31768 | 0.31768 | 0.31768 | 0.0 | 70.42 Neigh | 0.046582 | 0.046582 | 0.046582 | 0.0 | 10.33 Comm | 0.02168 | 0.02168 | 0.02168 | 0.0 | 4.81 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.04 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.23 Other | | 0.06391 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 184 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 : 1801586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801586 -235.3593 -235.3593 136.54945 79.05787 41.010388 289.58009 -235.3593 0 1801600 -235.36145 -235.36145 13.05755 -15.535416 13.91283 40.795235 -235.36145 0 1801700 -235.36162 -235.36162 -8.362909 -9.4074568 -10.880483 -4.8007869 -235.36162 0 1801800 -235.36186 -235.36186 0.63127138 0.88594659 0.65447054 0.35339701 -235.36186 0 1801900 -235.36187 -235.36187 -0.037301709 -0.0043860677 -0.24081491 0.13329585 -235.36187 0 1802000 -235.36187 -235.36187 -0.0006702121 -0.10879344 0.031742164 0.075040639 -235.36187 0 1802100 -235.36187 -235.36187 -0.012991671 -0.041996779 0.066466811 -0.063445045 -235.36187 0 1802200 -235.36187 -235.36187 0.013384398 0.0039122659 0.055258405 -0.019017476 -235.36187 0 1802300 -235.36187 -235.36187 -8.4556395e-06 0.00014977885 3.2550878e-05 -0.00020769665 -235.36187 0 1802400 -235.36187 -235.36187 -0.00092353511 -0.00066313797 -0.00028991374 -0.0018175536 -235.36187 0 1802446 -235.36187 -235.36187 -0.00024073577 9.0617597e-05 -0.00022550526 -0.00058731963 -235.36187 0 Loop time of 0.442038 on 1 procs for 860 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.359295964 -235.361871587 -235.361871587 Force two-norm initial, final = 0.660159 1.37157e-06 Force max component initial, final = 0.620746 1.25862e-06 Final line search alpha, max atom move = 1 1.25862e-06 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25542 | 0.25542 | 0.25542 | 0.0 | 57.78 Neigh | 0.11392 | 0.11392 | 0.11392 | 0.0 | 25.77 Comm | 0.020739 | 0.020739 | 0.020739 | 0.0 | 4.69 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.04 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.19 Other | | 0.05096 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 328 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802446 -235.30341 -235.30341 149.48283 41.84418 71.986757 334.61754 -235.30341 0 1802500 -235.30626 -235.30626 -1.6817454 2.3519044 5.4245943 -12.821735 -235.30626 0 1802600 -235.30658 -235.30658 1.9141386 6.918274 -8.5413177 7.3654593 -235.30658 0 1802700 -235.30662 -235.30662 -0.059680012 -0.11020527 0.024634825 -0.093469593 -235.30662 0 1802800 -235.30662 -235.30662 0.10447282 0.95048016 0.24120608 -0.87826778 -235.30662 0 1802900 -235.30662 -235.30662 0.10200159 0.019084704 0.15402518 0.13289488 -235.30662 0 1803000 -235.30662 -235.30662 0.064444462 -0.045758768 0.023529806 0.21556235 -235.30662 0 1803100 -235.30662 -235.30662 0.055754504 0.036075113 0.048853955 0.082334444 -235.30662 0 1803200 -235.30662 -235.30662 -0.03746374 0.0042114192 -0.09888944 -0.017713198 -235.30662 0 1803300 -235.30662 -235.30662 -0.013156659 -0.015297507 -0.015232858 -0.0089396126 -235.30662 0 1803400 -235.30662 -235.30662 -0.002251117 -0.0012256507 -0.0014053014 -0.004122399 -235.30662 0 1803403 -235.30662 -235.30662 0.00015303027 0.00066970292 0.0012865597 -0.0014971718 -235.30662 0 Loop time of 0.449754 on 1 procs for 957 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.30340525 -235.306624316 -235.306624316 Force two-norm initial, final = 0.750889 4.82302e-06 Force max component initial, final = 0.717457 3.20887e-06 Final line search alpha, max atom move = 1 3.20887e-06 Iterations, force evaluations = 957 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31414 | 0.31414 | 0.31414 | 0.0 | 69.85 Neigh | 0.062127 | 0.062127 | 0.062127 | 0.0 | 13.81 Comm | 0.020253 | 0.020253 | 0.020253 | 0.0 | 4.50 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.04 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.20 Other | | 0.05214 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 286 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803403 -235.2423 -235.2423 218.79436 73.860558 133.49881 449.0237 -235.2423 0 1803500 -235.24796 -235.24796 -4.3693769 -1.3168503 -0.014915737 -11.776365 -235.24796 0 1803600 -235.24833 -235.24833 -0.86749487 1.6954518 2.7552051 -7.0531416 -235.24833 0 1803700 -235.24847 -235.24847 -0.060307494 -0.087783898 -0.12716709 0.034028501 -235.24847 0 1803800 -235.24847 -235.24847 0.075785151 0.23877564 0.056404006 -0.067824192 -235.24847 0 1803900 -235.24847 -235.24847 0.020709649 -0.14100413 0.043928554 0.15920452 -235.24847 0 1804000 -235.24847 -235.24847 0.053773693 0.077588991 -0.013069488 0.096801575 -235.24847 0 1804100 -235.24847 -235.24847 0.015097651 -0.020695132 0.0049323105 0.061055775 -235.24847 0 1804200 -235.24847 -235.24847 -0.00011051349 0.00014289064 -0.00069809114 0.00022366004 -235.24847 0 1804294 -235.24847 -235.24847 -4.3468397e-05 0.00048823038 -0.00081037916 0.00019174359 -235.24847 0 Loop time of 0.426633 on 1 procs for 891 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.242299169 -235.24847189 -235.24847189 Force two-norm initial, final = 1.03186 2.0762e-06 Force max component initial, final = 0.962997 1.73847e-06 Final line search alpha, max atom move = 1 1.73847e-06 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25725 | 0.25725 | 0.25725 | 0.0 | 60.30 Neigh | 0.094499 | 0.094499 | 0.094499 | 0.0 | 22.15 Comm | 0.022887 | 0.022887 | 0.022887 | 0.0 | 5.36 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.04 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.19 Other | | 0.05104 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 400 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804294 -235.19382 -235.19382 326.98679 164.78245 215.7249 600.45301 -235.19382 0 1804300 -235.20329 -235.20329 165.30617 421.59179 73.754202 0.57251895 -235.20329 0 1804400 -235.20581 -235.20581 -10.53235 -25.420007 -28.269096 22.092054 -235.20581 0 1804500 -235.20628 -235.20628 9.2848257 10.903435 11.312913 5.638129 -235.20628 0 1804600 -235.20681 -235.20681 -5.7743344 1.659886 -12.219641 -6.7632485 -235.20681 0 1804700 -235.20684 -235.20684 -4.271775 -4.1962166 -4.4138537 -4.2052548 -235.20684 0 1804800 -235.20684 -235.20684 -0.060987751 -0.30892093 0.010104769 0.1158529 -235.20684 0 1804900 -235.20684 -235.20684 -0.012167368 -0.044240999 -0.0048271661 0.012566061 -235.20684 0 1805000 -235.20684 -235.20684 -0.0089990218 -0.015685836 -0.014429275 0.0031180451 -235.20684 0 1805100 -235.20685 -235.20685 -1.0285399 -2.3581211 -0.042394664 -0.68510404 -235.20685 0 1805200 -235.20769 -235.20769 10.121448 9.3429158 9.2268943 11.794535 -235.20769 0 1805300 -235.20781 -235.20781 5.8819595 6.8912415 7.2486543 3.5059827 -235.20781 0 1805400 -235.20791 -235.20791 -7.9638448 -7.4313531 -7.391687 -9.0684944 -235.20791 0 1805500 -235.20923 -235.20923 -7.5569844 -8.7614989 -9.4683102 -4.4411442 -235.20923 0 1805600 -235.20934 -235.20934 -0.48018307 -0.10910997 0.15822769 -1.4896669 -235.20934 0 1805700 -235.20936 -235.20936 -3.1788281 -2.6154814 -2.546867 -4.3741358 -235.20936 0 1805800 -235.20936 -235.20936 0.022784819 -0.0011705274 -0.00069549639 0.070220481 -235.20936 0 1805900 -235.20936 -235.20936 -0.030742048 -0.033122151 -0.088441427 0.029337433 -235.20936 0 1806000 -235.20936 -235.20936 -0.099157197 -0.092492274 -0.074687821 -0.1302915 -235.20936 0 1806100 -235.20936 -235.20936 -0.0014891174 -0.0030001793 0.0097465505 -0.011213723 -235.20936 0 1806200 -235.20936 -235.20936 -0.0010842088 -0.0028532929 -0.0010942153 0.0006948818 -235.20936 0 1806300 -235.20936 -235.20936 1.9161567e-05 -7.1841842e-05 -9.8522631e-06 0.00013917881 -235.20936 0 1806400 -235.20936 -235.20936 -1.1664248e-06 1.168497e-06 4.6928347e-06 -9.360606e-06 -235.20936 0 1806500 -235.20936 -235.20936 -2.1869715e-07 -3.2539064e-07 -1.0638589e-07 -2.243149e-07 -235.20936 0 1806545 -235.20936 -235.20936 6.2546924e-08 6.3126515e-08 1.4857284e-08 1.0965697e-07 -235.20936 0 Loop time of 1.13567 on 1 procs for 2251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.193822795 -235.209359399 -235.209359399 Force two-norm initial, final = 1.43266 5.89034e-10 Force max component initial, final = 1.28829 2.34949e-10 Final line search alpha, max atom move = 1 2.34949e-10 Iterations, force evaluations = 2251 4498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66229 | 0.66229 | 0.66229 | 0.0 | 58.32 Neigh | 0.27645 | 0.27645 | 0.27645 | 0.0 | 24.34 Comm | 0.06249 | 0.06249 | 0.06249 | 0.0 | 5.50 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.04 Modify | 0.0021572 | 0.0021572 | 0.0021572 | 0.0 | 0.19 Other | | 0.1318 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8268 ave 8268 max 8268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8268 Ave neighs/atom = 71.2759 Neighbor list builds = 1201 Dangerous builds = 1049 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806545 -235.17887 -235.17887 301.72728 184.66871 228.13772 492.37541 -235.17887 0 1806600 -235.19284 -235.19284 16.386318 10.352959 18.657576 20.14842 -235.19284 0 1806700 -235.19371 -235.19371 1.4421191 0.66990993 0.88808671 2.7683608 -235.19371 0 1806800 -235.19371 -235.19371 0.0052380195 0.036274324 -0.023687809 0.0031275434 -235.19371 0 1806900 -235.19371 -235.19371 -0.0014979091 -0.0043242452 -0.011409204 0.011239722 -235.19371 0 1806927 -235.19371 -235.19371 0.0058075535 0.0058416451 0.0047469416 0.0068340737 -235.19371 0 Loop time of 0.222404 on 1 procs for 382 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.178872954 -235.193714099 -235.193714099 Force two-norm initial, final = 1.24149 2.29748e-05 Force max component initial, final = 1.05739 1.46894e-05 Final line search alpha, max atom move = 1 1.46894e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13691 | 0.13691 | 0.13691 | 0.0 | 61.56 Neigh | 0.029217 | 0.029217 | 0.029217 | 0.0 | 13.14 Comm | 0.008579 | 0.008579 | 0.008579 | 0.0 | 3.86 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.03 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.16 Other | | 0.04727 | | | 21.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 140 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806927 -235.1902 -235.1902 300.0511 208.61254 237.2138 454.32697 -235.1902 0 1807000 -235.19397 -235.19397 2.4956679 1.3360969 0.92846054 5.2224463 -235.19397 0 1807100 -235.19406 -235.19406 0.70462495 0.6046136 0.74288324 0.76637802 -235.19406 0 1807200 -235.19407 -235.19407 -0.21489725 0.14289673 -0.38310045 -0.40448803 -235.19407 0 1807300 -235.19407 -235.19407 -0.011307467 0.043676409 0.06585053 -0.14344934 -235.19407 0 1807400 -235.19407 -235.19407 -0.16200866 -0.21262566 -0.11930307 -0.15409726 -235.19407 0 1807500 -235.19407 -235.19407 -0.036189304 -0.10395736 0.018804342 -0.023414892 -235.19407 0 1807600 -235.19407 -235.19407 0.018971377 0.016804191 0.0081855215 0.031924419 -235.19407 0 1807691 -235.19407 -235.19407 -0.000104225 0.00010599439 -0.00024910991 -0.0001695595 -235.19407 0 Loop time of 0.322391 on 1 procs for 764 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.190195949 -235.194066146 -235.194066146 Force two-norm initial, final = 1.19627 1.33803e-06 Force max component initial, final = 0.97602 5.3534e-07 Final line search alpha, max atom move = 0.5 2.6767e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23086 | 0.23086 | 0.23086 | 0.0 | 71.61 Neigh | 0.03309 | 0.03309 | 0.03309 | 0.0 | 10.26 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 4.60 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.23 Other | | 0.04276 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807691 -235.19406 -235.19406 278.11183 205.39744 233.5118 395.42624 -235.19406 0 1807700 -235.19476 -235.19476 -26.178119 -13.651994 -12.743444 -52.138918 -235.19476 0 1807800 -235.19646 -235.19646 -6.9319371 -7.1284847 -16.313953 2.6466261 -235.19646 0 1807900 -235.1965 -235.1965 -1.6979453 -2.3497173 -2.7953266 0.051207966 -235.1965 0 1808000 -235.19651 -235.19651 -0.056099668 0.16357654 -0.18662826 -0.14524728 -235.19651 0 1808100 -235.19651 -235.19651 -0.018099883 -0.013504671 -0.044083841 0.0032888622 -235.19651 0 1808200 -235.19651 -235.19651 -0.054346131 -0.046990858 -0.083587304 -0.03246023 -235.19651 0 1808300 -235.19651 -235.19651 -0.020793213 0.016387737 -0.043891349 -0.034876028 -235.19651 0 1808400 -235.19651 -235.19651 -0.00042413159 0.0017906543 0.0005101453 -0.0035731944 -235.19651 0 1808500 -235.19651 -235.19651 -0.00022711715 -0.00059936583 1.3985116e-05 -9.5970734e-05 -235.19651 0 1808600 -235.19651 -235.19651 -2.2083544e-06 -3.0669495e-06 7.8942154e-06 -1.1452329e-05 -235.19651 0 1808700 -235.19651 -235.19651 -1.9196296e-07 -5.658385e-07 2.1572978e-07 -2.2578017e-07 -235.19651 0 1808765 -235.19651 -235.19651 -3.9931586e-09 3.1727372e-08 1.6466864e-07 -2.0837549e-07 -235.19651 0 Loop time of 0.503042 on 1 procs for 1074 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194061787 -235.196505826 -235.196505826 Force two-norm initial, final = 1.08615 5.77187e-10 Force max component initial, final = 0.849826 4.47862e-10 Final line search alpha, max atom move = 1 4.47862e-10 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34714 | 0.34714 | 0.34714 | 0.0 | 69.01 Neigh | 0.049267 | 0.049267 | 0.049267 | 0.0 | 9.79 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 4.18 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.04 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.19 Other | | 0.08446 | | | 16.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 228 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808765 -235.19758 -235.19758 266.74533 205.72095 224.0945 370.42055 -235.19758 0 1808800 -235.1993 -235.1993 -6.2361037 -13.46836 -13.010318 7.7703669 -235.1993 0 1808900 -235.19939 -235.19939 9.2052751 11.372891 11.483183 4.7597513 -235.19939 0 1809000 -235.19958 -235.19958 -1.6592469 -2.7057377 -3.421386 1.149383 -235.19958 0 1809100 -235.19959 -235.19959 0.12214113 -0.41131546 -0.18073122 0.95847007 -235.19959 0 1809200 -235.19959 -235.19959 -0.013271162 0.0049235697 -0.012249354 -0.032487703 -235.19959 0 1809300 -235.19959 -235.19959 -0.010881833 -0.0055762811 -0.021853579 -0.0052156385 -235.19959 0 1809400 -235.19959 -235.19959 -0.0093744508 -0.012976609 -0.0066703394 -0.0084764039 -235.19959 0 1809487 -235.19959 -235.19959 -0.02872627 -0.018090037 -0.020775341 -0.047313431 -235.19959 0 Loop time of 0.389868 on 1 procs for 722 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.197577195 -235.199593684 -235.199593684 Force two-norm initial, final = 1.03496 0.00011869 Force max component initial, final = 0.796378 0.000101733 Final line search alpha, max atom move = 1 0.000101733 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22216 | 0.22216 | 0.22216 | 0.0 | 56.98 Neigh | 0.0992 | 0.0992 | 0.0992 | 0.0 | 25.44 Comm | 0.022332 | 0.022332 | 0.022332 | 0.0 | 5.73 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.04 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.18 Other | | 0.04534 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 401 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809487 -235.20132 -235.20132 237.72289 188.77392 200.06588 324.32888 -235.20132 0 1809500 -235.20203 -235.20203 -40.88975 -8.4437576 -8.17404 -106.05145 -235.20203 0 1809600 -235.20254 -235.20254 11.155099 6.4263793 6.3708064 20.668111 -235.20254 0 1809700 -235.20262 -235.20262 -7.7840399 -10.449399 -10.500283 -2.4024373 -235.20262 0 1809800 -235.20276 -235.20276 -0.52513115 -0.85433757 -0.33136655 -0.38968934 -235.20276 0 1809900 -235.20279 -235.20279 0.061849231 -0.070817665 0.13410312 0.12226224 -235.20279 0 1810000 -235.20279 -235.20279 -0.087522221 -0.22587497 -0.014963105 -0.021728592 -235.20279 0 1810100 -235.20279 -235.20279 -0.13836136 -0.07847585 -0.080847286 -0.25576095 -235.20279 0 1810200 -235.20279 -235.20279 0.41041553 0.55471603 0.40345073 0.27307984 -235.20279 0 1810300 -235.20279 -235.20279 0.029910564 0.020533158 0.067480953 0.0017175801 -235.20279 0 1810400 -235.20279 -235.20279 0.0074688614 0.00097450061 0.025170549 -0.003738465 -235.20279 0 1810500 -235.20279 -235.20279 0.00084135973 0.00087863263 0.0021351474 -0.00048970083 -235.20279 0 1810560 -235.20279 -235.20279 -5.8328983e-07 -4.6986571e-06 5.2625185e-06 -2.3137309e-06 -235.20279 0 Loop time of 0.617996 on 1 procs for 1073 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.201318159 -235.202793124 -235.202793124 Force two-norm initial, final = 0.91835 2.50187e-07 Force max component initial, final = 0.697528 6.39239e-08 Final line search alpha, max atom move = 0.5 3.19619e-08 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35973 | 0.35973 | 0.35973 | 0.0 | 58.21 Neigh | 0.1623 | 0.1623 | 0.1623 | 0.0 | 26.26 Comm | 0.031012 | 0.031012 | 0.031012 | 0.0 | 5.02 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.17 Other | | 0.06369 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 584 Dangerous builds = 568 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810560 -235.20477 -235.20477 193.54576 157.29135 163.42951 259.91641 -235.20477 0 1810600 -235.20562 -235.20562 20.526438 20.153862 21.862789 19.562664 -235.20562 0 1810700 -235.20567 -235.20567 0.45043478 0.28598856 -0.11799262 1.1833084 -235.20567 0 1810800 -235.20568 -235.20568 -0.33385255 -0.33598598 -0.48795156 -0.17762012 -235.20568 0 1810900 -235.20568 -235.20568 0.038137026 0.059495762 -0.017694366 0.072609681 -235.20568 0 1811000 -235.20568 -235.20568 0.024629557 0.021034328 0.056702976 -0.0038486339 -235.20568 0 1811096 -235.20568 -235.20568 0.00036983692 0.00051951516 0.00035223421 0.00023776137 -235.20568 0 Loop time of 0.236738 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.204771584 -235.20568179 -235.20568179 Force two-norm initial, final = 0.745037 1.45837e-06 Force max component initial, final = 0.55917 1.11789e-06 Final line search alpha, max atom move = 1 1.11789e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15721 | 0.15721 | 0.15721 | 0.0 | 66.41 Neigh | 0.035409 | 0.035409 | 0.035409 | 0.0 | 14.96 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 5.04 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.04 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.23 Other | | 0.03154 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8388 Ave neighs/atom = 72.3103 Neighbor list builds = 144 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811096 -235.20734 -235.20734 131.91032 110.01667 110.71796 174.99632 -235.20734 0 1811100 -235.20741 -235.20741 11.585991 12.755931 12.79445 9.2075928 -235.20741 0 1811200 -235.20774 -235.20774 -5.0355451 -4.9318636 -3.098092 -7.0766799 -235.20774 0 1811300 -235.20775 -235.20775 0.13665534 -0.074958639 0.15330166 0.331623 -235.20775 0 1811400 -235.20775 -235.20775 0.040591434 0.067280009 0.010213596 0.044280696 -235.20775 0 1811500 -235.20775 -235.20775 -0.0020316931 -0.0050045912 0.00041158014 -0.0015020683 -235.20775 0 1811600 -235.20775 -235.20775 -1.7304323e-05 0.00031621414 -0.00044070456 7.2577449e-05 -235.20775 0 1811700 -235.20775 -235.20775 -4.1760422e-06 -1.8737903e-05 -6.4925668e-07 6.8590332e-06 -235.20775 0 1811800 -235.20775 -235.20775 -1.3324419e-06 -0.00015601846 -2.0106952e-08 0.00015204124 -235.20775 0 1811823 -235.20775 -235.20775 6.9828092e-09 4.4640387e-07 -4.5864721e-07 3.3191768e-08 -235.20775 0 Loop time of 0.367635 on 1 procs for 727 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.207341548 -235.207747851 -235.207747851 Force two-norm initial, final = 0.506515 5.22872e-09 Force max component initial, final = 0.376573 9.87075e-10 Final line search alpha, max atom move = 0.5 4.93537e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26931 | 0.26931 | 0.26931 | 0.0 | 73.25 Neigh | 0.028059 | 0.028059 | 0.028059 | 0.0 | 7.63 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 3.94 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.04 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.20 Other | | 0.05493 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 106 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 : 1811823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811823 -235.2085 -235.2085 49.607834 42.046089 41.753463 65.023951 -235.2085 0 1811900 -235.20855 -235.20855 -0.66504569 -0.5665625 -0.67967638 -0.74889819 -235.20855 0 1812000 -235.20855 -235.20855 -0.37354546 -0.8300543 0.037003977 -0.32758604 -235.20855 0 1812100 -235.20855 -235.20855 -0.010234256 -0.022188852 0.0023789815 -0.010892897 -235.20855 0 1812200 -235.20855 -235.20855 -0.0030459246 -0.0032762133 -0.0042288141 -0.0016327465 -235.20855 0 1812258 -235.20855 -235.20855 -0.011640533 -0.014211629 -0.0068593382 -0.013850631 -235.20855 0 Loop time of 0.173691 on 1 procs for 435 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208498227 -235.208553009 -235.208553009 Force two-norm initial, final = 0.190036 4.5892e-05 Force max component initial, final = 0.139948 3.05884e-05 Final line search alpha, max atom move = 1 3.05884e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12644 | 0.12644 | 0.12644 | 0.0 | 72.79 Neigh | 0.014082 | 0.014082 | 0.014082 | 0.0 | 8.11 Comm | 0.0080986 | 0.0080986 | 0.0080986 | 0.0 | 4.66 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.04 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.24 Other | | 0.02459 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 54 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 : 1812258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812258 -235.20773 -235.20773 -48.305406 -41.119052 -40.833656 -62.96351 -235.20773 0 1812300 -235.20778 -235.20778 1.4594443 -0.92994857 -0.62683106 5.9351124 -235.20778 0 1812400 -235.20778 -235.20778 -0.050480604 -0.042984415 -0.050301511 -0.058155887 -235.20778 0 1812500 -235.20778 -235.20778 0.010436847 0.017994071 -0.0055700183 0.018886487 -235.20778 0 1812600 -235.20778 -235.20778 -9.2539329e-05 -6.7043358e-05 0.00040083188 -0.00061140651 -235.20778 0 1812700 -235.20778 -235.20778 1.9560899e-05 7.3484298e-06 3.0539944e-06 4.8280273e-05 -235.20778 0 1812800 -235.20778 -235.20778 4.2815319e-08 1.1810333e-07 1.931002e-07 -1.8275757e-07 -235.20778 0 1812900 -235.20778 -235.20778 -1.2762787e-10 8.7458821e-11 2.5704179e-09 -3.0407604e-09 -235.20778 0 1812913 -235.20778 -235.20778 -8.3968741e-09 -9.5337747e-09 -8.6624412e-09 -6.9944063e-09 -235.20778 0 Loop time of 0.230074 on 1 procs for 655 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 = -235.207732165 -235.207782516 -235.207782516 Force two-norm initial, final = 0.184841 3.17568e-11 Force max component initial, final = 0.135522 2.05196e-11 Final line search alpha, max atom move = 1 2.05196e-11 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17978 | 0.17978 | 0.17978 | 0.0 | 78.14 Neigh | 0.0051992 | 0.0051992 | 0.0051992 | 0.0 | 2.26 Comm | 0.010041 | 0.010041 | 0.010041 | 0.0 | 4.36 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.05 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.25 Other | | 0.03437 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812913 -235.20534 -235.20534 -136.35086 -115.13771 -115.81577 -178.09909 -235.20534 0 1813000 -235.20574 -235.20574 0.37390587 0.60880391 -0.096992835 0.60990653 -235.20574 0 1813100 -235.20574 -235.20574 0.0020247944 -0.034407734 0.013823362 0.026658755 -235.20574 0 1813200 -235.20574 -235.20574 -0.034286571 -0.037016972 -0.049723381 -0.016119361 -235.20574 0 1813282 -235.20574 -235.20574 -0.0067027316 -0.0051275176 -0.0047402836 -0.010240394 -235.20574 0 Loop time of 0.1338 on 1 procs for 369 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 = -235.205343509 -235.205742952 -235.205742952 Force two-norm initial, final = 0.521903 2.6692e-05 Force max component initial, final = 0.383316 2.20378e-05 Final line search alpha, max atom move = 1 2.20378e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098224 | 0.098224 | 0.098224 | 0.0 | 73.41 Neigh | 0.010032 | 0.010032 | 0.010032 | 0.0 | 7.50 Comm | 0.0062497 | 0.0062497 | 0.0062497 | 0.0 | 4.67 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.24 Other | | 0.01892 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813282 -235.20197 -235.20197 -202.49777 -167.29522 -174.69987 -265.49824 -235.20197 0 1813300 -235.20264 -235.20264 15.149255 6.4369166 10.880817 28.130032 -235.20264 0 1813400 -235.20273 -235.20273 -8.10917 -10.037598 -10.077847 -4.2120648 -235.20273 0 1813500 -235.20281 -235.20281 8.4212347 8.3995407 8.4116824 8.4524809 -235.20281 0 1813600 -235.20286 -235.20286 -0.18873873 -1.1763471 -1.9530219 2.5631527 -235.20286 0 1813700 -235.20287 -235.20287 -0.21707284 -0.31342159 -0.30063978 -0.037157153 -235.20287 0 1813800 -235.20287 -235.20287 0.057407369 0.085203576 0.048731328 0.038287203 -235.20287 0 1813900 -235.20287 -235.20287 -0.0093340928 -0.011456412 -0.014679038 -0.0018668281 -235.20287 0 1814000 -235.20287 -235.20287 -0.00181524 -0.0019894022 -0.0019881462 -0.0014681715 -235.20287 0 1814086 -235.20287 -235.20287 0.00030494826 0.00028101184 0.00027822138 0.00035561157 -235.20287 0 Loop time of 0.430166 on 1 procs for 804 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.201971363 -235.202866414 -235.202866414 Force two-norm initial, final = 0.77553 1.16303e-06 Force max component initial, final = 0.571325 7.65137e-07 Final line search alpha, max atom move = 1 7.65137e-07 Iterations, force evaluations = 804 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22811 | 0.22811 | 0.22811 | 0.0 | 53.03 Neigh | 0.12992 | 0.12992 | 0.12992 | 0.0 | 30.20 Comm | 0.024709 | 0.024709 | 0.024709 | 0.0 | 5.74 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.17 Other | | 0.04656 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 530 Dangerous builds = 500 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814086 -235.19823 -235.19823 -249.93782 -202.85181 -216.55499 -330.40666 -235.19823 0 1814100 -235.1995 -235.1995 53.077108 21.159458 71.849038 66.222827 -235.1995 0 1814200 -235.19956 -235.19956 1.2327733 7.512132 7.7588714 -11.572683 -235.19956 0 1814300 -235.19966 -235.19966 -3.5482793 -0.92060489 -2.7635888 -6.9606443 -235.19966 0 1814400 -235.19967 -235.19967 -0.31079954 -0.36092663 -0.13310634 -0.43836566 -235.19967 0 1814500 -235.19967 -235.19967 5.6401414e-05 -0.002890867 0.0053208694 -0.0022607982 -235.19967 0 1814600 -235.19967 -235.19967 -2.4513046e-06 -6.1552677e-05 0.00019657445 -0.00014237569 -235.19967 0 1814699 -235.19967 -235.19967 3.5080099e-05 -4.3991498e-05 5.8124435e-05 9.110736e-05 -235.19967 0 Loop time of 0.300169 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 = -235.198229246 -235.199669956 -235.199669956 Force two-norm initial, final = 0.958713 2.63029e-07 Force max component initial, final = 0.710824 1.95977e-07 Final line search alpha, max atom move = 1 1.95977e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17502 | 0.17502 | 0.17502 | 0.0 | 58.31 Neigh | 0.072404 | 0.072404 | 0.072404 | 0.0 | 24.12 Comm | 0.016573 | 0.016573 | 0.016573 | 0.0 | 5.52 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.20 Other | | 0.03547 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 310 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814699 -235.19464 -235.19464 -276.13456 -217.72757 -241.03197 -369.64415 -235.19464 0 1814700 -235.19484 -235.19484 -83.866799 -31.427477 -52.065777 -168.10714 -235.19484 0 1814800 -235.19655 -235.19655 -0.76242299 -1.000918 -1.0133389 -0.27301209 -235.19655 0 1814900 -235.19657 -235.19657 0.037587008 0.13495382 -0.077390924 0.055198132 -235.19657 0 1815000 -235.19657 -235.19657 -0.52292618 -0.48670289 -0.53491201 -0.54716364 -235.19657 0 1815100 -235.19657 -235.19657 -0.078326053 -0.10047184 -0.083751873 -0.050754446 -235.19657 0 1815200 -235.19657 -235.19657 -0.0040618521 0.0042530604 0.016490916 -0.032929533 -235.19657 0 1815300 -235.19657 -235.19657 -0.0022900167 -0.0031971086 0.011876504 -0.015549445 -235.19657 0 1815400 -235.19657 -235.19657 -0.014251896 -0.013066581 0.0015989968 -0.031288103 -235.19657 0 1815461 -235.19657 -235.19657 0.00021411021 0.00069596024 8.6838006e-05 -0.00014046763 -235.19657 0 Loop time of 0.376833 on 1 procs for 762 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.194643064 -235.196573625 -235.196573625 Force two-norm initial, final = 1.06206 1.57531e-06 Force max component initial, final = 0.794993 1.49628e-06 Final line search alpha, max atom move = 1 1.49628e-06 Iterations, force evaluations = 762 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2679 | 0.2679 | 0.2679 | 0.0 | 71.09 Neigh | 0.032368 | 0.032368 | 0.032368 | 0.0 | 8.59 Comm | 0.015264 | 0.015264 | 0.015264 | 0.0 | 4.05 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.19 Other | | 0.06044 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 142 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 : 1815461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815461 -235.19185 -235.19185 -278.56567 -209.11527 -245.44071 -381.14103 -235.19185 0 1815500 -235.19288 -235.19288 -37.206389 -45.381462 -46.67445 -19.563254 -235.19288 0 1815600 -235.19354 -235.19354 -7.4875896 -0.28130442 0.49030668 -22.671771 -235.19354 0 1815700 -235.19375 -235.19375 10.573282 6.6890458 6.377439 18.653361 -235.19375 0 1815800 -235.19384 -235.19384 -8.3221055 -10.308046 -10.602067 -4.0562036 -235.19384 0 1815900 -235.19403 -235.19403 9.0846945 9.4869232 9.6012737 8.1658865 -235.19403 0 1816000 -235.19411 -235.19411 -3.0226576 -3.060262 -4.032267 -1.9754439 -235.19411 0 1816100 -235.19411 -235.19411 -0.024359934 -2.0150066 1.1212697 0.82065716 -235.19411 0 1816200 -235.19411 -235.19411 -0.022495812 -0.008838329 0.019046574 -0.077695681 -235.19411 0 1816300 -235.19411 -235.19411 -0.065081614 -0.087735989 -0.070227721 -0.037281133 -235.19411 0 1816400 -235.19411 -235.19411 0.11752676 0.12510604 0.10692905 0.1205452 -235.19411 0 1816500 -235.19411 -235.19411 -0.062595945 -0.07451642 -0.084180223 -0.029091193 -235.19411 0 1816600 -235.19411 -235.19411 0.0010980085 0.00093139675 0.0014034384 0.0009591903 -235.19411 0 1816700 -235.19411 -235.19411 0.0027760386 0.0020823087 0.0030646232 0.003181184 -235.19411 0 1816800 -235.19411 -235.19411 0.0001106052 0.00012632568 6.9399706e-05 0.0001360902 -235.19411 0 1816869 -235.19411 -235.19411 0.0021944047 0.0021868846 0.0022128061 0.0021835234 -235.19411 0 Loop time of 0.792378 on 1 procs for 1408 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191845952 -235.194111507 -235.194111507 Force two-norm initial, final = 1.0773 8.18766e-06 Force max component initial, final = 0.819433 4.75627e-06 Final line search alpha, max atom move = 1 4.75627e-06 Iterations, force evaluations = 1408 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43801 | 0.43801 | 0.43801 | 0.0 | 55.28 Neigh | 0.20984 | 0.20984 | 0.20984 | 0.0 | 26.48 Comm | 0.041897 | 0.041897 | 0.041897 | 0.0 | 5.29 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.03 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.16 Other | | 0.1011 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 898 Dangerous builds = 860 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816869 -235.19069 -235.19069 -264.81744 -182.42212 -232.41868 -379.61151 -235.19069 0 1816900 -235.19169 -235.19169 -16.061464 -0.16359852 2.3928844 -50.413678 -235.19169 0 1817000 -235.1927 -235.1927 19.604946 11.488207 10.561838 36.764792 -235.1927 0 1817100 -235.19306 -235.19306 -15.187569 -18.655459 -19.410876 -7.4963731 -235.19306 0 1817200 -235.19321 -235.19321 -4.3849319 -0.21131189 0.38418391 -13.327668 -235.19321 0 1817300 -235.19358 -235.19358 -0.58979141 0.11450025 0.2090657 -2.0929402 -235.19358 0 1817400 -235.19363 -235.19363 -0.8121 -0.4273546 -1.0884976 -0.92044781 -235.19363 0 1817500 -235.19363 -235.19363 0.011746192 0.17531804 -0.044252247 -0.095827213 -235.19363 0 1817600 -235.19363 -235.19363 -0.041848 -0.037447802 -0.047599812 -0.040496385 -235.19363 0 1817700 -235.19363 -235.19363 2.7130753e-06 -0.00012801325 -0.00011674253 0.000252895 -235.19363 0 1817732 -235.19363 -235.19363 -5.7141051e-06 -2.667454e-06 -3.9021733e-06 -1.0572688e-05 -235.19363 0 Loop time of 0.509321 on 1 procs for 863 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.190687649 -235.193633167 -235.193633167 Force two-norm initial, final = 1.03827 5.82151e-08 Force max component initial, final = 0.815845 2.27231e-08 Final line search alpha, max atom move = 0.5 1.13616e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25722 | 0.25722 | 0.25722 | 0.0 | 50.50 Neigh | 0.16872 | 0.16872 | 0.16872 | 0.0 | 33.13 Comm | 0.029935 | 0.029935 | 0.029935 | 0.0 | 5.88 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.17 Other | | 0.05244 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 Neighbor list builds = 725 Dangerous builds = 645 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817732 -235.1987 -235.1987 -286.01767 -173.61649 -225.49881 -458.93771 -235.1987 0 1817800 -235.20211 -235.20211 41.187928 54.339449 58.724227 10.500107 -235.20211 0 1817900 -235.20405 -235.20405 -35.287353 -32.262272 -32.260102 -41.339683 -235.20405 0 1818000 -235.20483 -235.20483 -8.9064142 -19.1728 -21.296533 13.75009 -235.20483 0 1818100 -235.20566 -235.20566 8.4606262 8.8475278 9.1126703 7.4216806 -235.20566 0 1818200 -235.20573 -235.20573 -7.3224435 -6.4817326 -6.4493046 -9.0362933 -235.20573 0 1818300 -235.20578 -235.20578 -3.0257758 -6.6136251 -7.3233404 4.8596382 -235.20578 0 1818400 -235.20581 -235.20581 4.8206218 6.4260156 6.8024225 1.2334272 -235.20581 0 1818500 -235.20617 -235.20617 -1.6603724 -0.0039612958 0.27184169 -5.2489976 -235.20617 0 1818600 -235.20623 -235.20623 -0.14497295 0.88439633 -0.95422275 -0.36509242 -235.20623 0 1818700 -235.20623 -235.20623 0.044891213 -0.049295553 -0.057232541 0.24120173 -235.20623 0 1818800 -235.20623 -235.20623 0.033047027 0.044385426 -0.015808303 0.070563958 -235.20623 0 1818900 -235.20623 -235.20623 -0.0035928574 0.0073526636 -0.024838838 0.0067076026 -235.20623 0 1819000 -235.20641 -235.20641 5.5882343 6.2057333 -12.116566 22.675536 -235.20641 0 1819100 -235.20781 -235.20781 -7.1505783 -5.9510974 -5.6565466 -9.8440911 -235.20781 0 1819200 -235.2086 -235.2086 -2.25256 1.4263297 -2.9720538 -5.2119558 -235.2086 0 1819300 -235.20869 -235.20869 2.1985199 2.68919 2.6114791 1.2948905 -235.20869 0 1819400 -235.2087 -235.2087 0.0030504 -0.045287609 0.11757407 -0.063135257 -235.2087 0 1819500 -235.2087 -235.2087 -0.42714681 -0.32066089 -0.42555448 -0.53522507 -235.2087 0 1819600 -235.2087 -235.2087 -0.12367335 -0.091977622 -0.035782155 -0.24326026 -235.2087 0 1819700 -235.2087 -235.2087 -0.0024942423 0.02398744 0.021614566 -0.053084733 -235.2087 0 1819800 -235.2087 -235.2087 0.049671844 0.028551086 0.0023911386 0.11807331 -235.2087 0 1819874 -235.2087 -235.2087 0.018081335 0.03126799 0.017107393 0.0058686211 -235.2087 0 Loop time of 1.19209 on 1 procs for 2142 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 = -235.198697302 -235.208700721 -235.208700721 Force two-norm initial, final = 1.16888 7.79248e-05 Force max component initial, final = 0.985936 6.71777e-05 Final line search alpha, max atom move = 1 6.71777e-05 Iterations, force evaluations = 2142 4280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59782 | 0.59782 | 0.59782 | 0.0 | 50.15 Neigh | 0.40133 | 0.40133 | 0.40133 | 0.0 | 33.67 Comm | 0.070745 | 0.070745 | 0.070745 | 0.0 | 5.93 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.03 Modify | 0.0019212 | 0.0019212 | 0.0019212 | 0.0 | 0.16 Other | | 0.1199 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8284 ave 8284 max 8284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8284 Ave neighs/atom = 71.4138 Neighbor list builds = 1706 Dangerous builds = 1492 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819874 -235.23313 -235.23313 -264.60008 -148.39123 -205.39401 -440.01499 -235.23313 0 1819900 -235.23501 -235.23501 65.931959 78.253032 86.353732 33.189113 -235.23501 0 1820000 -235.23748 -235.23748 -33.47828 -30.481388 -29.306592 -40.64686 -235.23748 0 1820100 -235.24345 -235.24345 -33.652234 -29.177315 -27.724869 -44.054517 -235.24345 0 1820200 -235.24418 -235.24418 -12.87699 -21.322478 -25.583709 8.2752168 -235.24418 0 1820300 -235.24455 -235.24455 11.760666 13.823128 14.971093 6.4877768 -235.24455 0 1820400 -235.24481 -235.24481 -16.200942 -13.858038 -13.101229 -21.64356 -235.24481 0 1820500 -235.24502 -235.24502 -6.1197597 -10.644175 -12.832836 5.1177322 -235.24502 0 1820600 -235.24521 -235.24521 11.206085 13.43002 14.642283 5.5459514 -235.24521 0 1820700 -235.24537 -235.24537 -13.593588 -11.123384 -10.276922 -19.380458 -235.24537 0 1820800 -235.24553 -235.24553 -6.7868731 -11.4751 -13.679086 4.7935668 -235.24553 0 1820900 -235.24567 -235.24567 7.9315771 9.4065834 10.205658 4.1824895 -235.24567 0 1821000 -235.24702 -235.24702 15.478266 9.8130726 19.670573 16.951153 -235.24702 0 1821100 -235.24723 -235.24723 -3.1578859 -3.5161089 -2.9087178 -3.048831 -235.24723 0 1821200 -235.24723 -235.24723 0.58414015 0.71007392 0.70095478 0.34139175 -235.24723 0 1821300 -235.24723 -235.24723 0.0038879224 0.056266519 -0.10254744 0.057944684 -235.24723 0 1821400 -235.24723 -235.24723 -0.0001455299 -0.0024576938 0.00024573585 0.0017753683 -235.24723 0 1821500 -235.24723 -235.24723 -3.1643058e-06 -2.498797e-05 3.299653e-05 -1.7501478e-05 -235.24723 0 1821600 -235.24723 -235.24723 -9.2149097e-10 2.5883131e-09 -4.0631373e-10 -4.9464723e-09 -235.24723 0 1821700 -235.24723 -235.24723 -2.9171648e-09 1.5035988e-09 -1.1646546e-08 1.3914527e-09 -235.24723 0 Loop time of 1.09858 on 1 procs for 1826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.23313309 -235.247228502 -235.247228502 Force two-norm initial, final = 1.09957 2.67682e-11 Force max component initial, final = 0.944954 2.49739e-11 Final line search alpha, max atom move = 1 2.49739e-11 Iterations, force evaluations = 1826 3651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52296 | 0.52296 | 0.52296 | 0.0 | 47.60 Neigh | 0.40005 | 0.40005 | 0.40005 | 0.0 | 36.41 Comm | 0.067291 | 0.067291 | 0.067291 | 0.0 | 6.13 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.03 Modify | 0.0017319 | 0.0017319 | 0.0017319 | 0.0 | 0.16 Other | | 0.1062 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 1854 Dangerous builds = 1653 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821700 -235.29886 -235.29886 -216.70227 -74.038746 -143.98354 -432.08451 -235.29886 0 1821800 -235.3051 -235.3051 10.095074 7.9638978 6.5690674 15.752257 -235.3051 0 1821900 -235.30525 -235.30525 -4.6881601 -15.832521 -5.5240732 7.2921138 -235.30525 0 1822000 -235.30528 -235.30528 1.2324735 1.5913222 0.98710971 1.1189887 -235.30528 0 1822100 -235.30529 -235.30529 -0.23818393 -0.79918025 0.13249369 -0.047865254 -235.30529 0 1822200 -235.30529 -235.30529 0.18573726 0.1894373 0.44860442 -0.080829952 -235.30529 0 1822300 -235.30529 -235.30529 0.0073905641 0.0074634236 0.02311498 -0.0084067112 -235.30529 0 1822400 -235.30529 -235.30529 0.054646219 0.049393541 0.034532065 0.08001305 -235.30529 0 1822500 -235.30529 -235.30529 4.8205041e-06 -5.5465632e-05 3.2982124e-05 3.6945019e-05 -235.30529 0 1822561 -235.30529 -235.30529 -5.2924389e-05 -7.4887132e-05 -6.4698876e-05 -1.9187161e-05 -235.30529 0 Loop time of 0.474964 on 1 procs for 861 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.298856881 -235.305289426 -235.305289426 Force two-norm initial, final = 1.00382 2.17697e-07 Force max component initial, final = 0.927062 1.60532e-07 Final line search alpha, max atom move = 1 1.60532e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30881 | 0.30881 | 0.30881 | 0.0 | 65.02 Neigh | 0.080932 | 0.080932 | 0.080932 | 0.0 | 17.04 Comm | 0.037094 | 0.037094 | 0.037094 | 0.0 | 7.81 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.18 Other | | 0.04716 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 337 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822561 -235.35765 -235.35765 -144.30862 -41.491783 -78.394793 -313.03929 -235.35765 0 1822600 -235.35952 -235.35952 -17.433229 -38.137119 -58.455321 44.292752 -235.35952 0 1822700 -235.36036 -235.36036 29.182875 34.84561 41.802178 10.900838 -235.36036 0 1822800 -235.36073 -235.36073 -2.2252524 -2.4022977 -2.8000634 -1.473396 -235.36073 0 1822900 -235.36075 -235.36075 0.35870791 0.26197691 0.65089224 0.16325457 -235.36075 0 1823000 -235.36075 -235.36075 -0.08954097 -0.19206324 -0.014417228 -0.062142441 -235.36075 0 1823100 -235.36075 -235.36075 0.02439172 0.12138044 0.035760186 -0.083965462 -235.36075 0 1823200 -235.36075 -235.36075 0.0036607364 -0.033391254 -0.055124341 0.099497805 -235.36075 0 1823300 -235.36075 -235.36075 -0.00014813929 -0.0063004407 0.0058060595 4.9963313e-05 -235.36075 0 1823400 -235.36075 -235.36075 5.9005837e-07 -7.1579926e-06 5.4331933e-06 3.4949744e-06 -235.36075 0 1823500 -235.36075 -235.36075 3.2505217e-06 5.485294e-06 5.464336e-07 3.7198374e-06 -235.36075 0 1823600 -235.36075 -235.36075 -4.2963551e-08 -1.2258595e-07 -1.63793e-08 1.0074595e-08 -235.36075 0 1823620 -235.36075 -235.36075 -6.9529378e-08 -7.8566922e-08 -1.3713747e-07 7.1162549e-09 -235.36075 0 Loop time of 0.483493 on 1 procs for 1059 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.357654056 -235.360751958 -235.360751958 Force two-norm initial, final = 0.708107 3.4017e-10 Force max component initial, final = 0.671363 2.94038e-10 Final line search alpha, max atom move = 1 2.94038e-10 Iterations, force evaluations = 1059 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30955 | 0.30955 | 0.30955 | 0.0 | 64.02 Neigh | 0.084226 | 0.084226 | 0.084226 | 0.0 | 17.42 Comm | 0.02539 | 0.02539 | 0.02539 | 0.0 | 5.25 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.04 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.21 Other | | 0.0631 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 351 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823620 -235.40272 -235.40272 -132.2831 -81.680724 -51.325102 -263.84346 -235.40272 0 1823700 -235.40493 -235.40493 0.19997448 -1.5839385 -3.2946211 5.478483 -235.40493 0 1823800 -235.40502 -235.40502 0.022818899 0.78159197 0.48869354 -1.2018288 -235.40502 0 1823900 -235.40503 -235.40503 -0.13972992 -0.18041248 0.1039257 -0.34270297 -235.40503 0 1824000 -235.40503 -235.40503 -0.14616445 -0.13955792 -0.14741179 -0.15152364 -235.40503 0 1824045 -235.40503 -235.40503 -9.7629667e-05 -0.00088557026 3.8420812e-05 0.00055426045 -235.40503 0 Loop time of 0.203497 on 1 procs for 425 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.402717812 -235.405025323 -235.405025323 Force two-norm initial, final = 0.61088 4.44586e-06 Force max component initial, final = 0.565713 1.89821e-06 Final line search alpha, max atom move = 1 1.89821e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12432 | 0.12432 | 0.12432 | 0.0 | 61.09 Neigh | 0.042419 | 0.042419 | 0.042419 | 0.0 | 20.85 Comm | 0.010921 | 0.010921 | 0.010921 | 0.0 | 5.37 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.20 Other | | 0.02535 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 182 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824045 -235.43551 -235.43551 -94.516896 -72.686614 -6.417114 -204.44696 -235.43551 0 1824100 -235.43673 -235.43673 20.584617 26.117517 30.107297 5.5290355 -235.43673 0 1824200 -235.43721 -235.43721 -8.1940204 -7.1654531 -6.5505766 -10.866032 -235.43721 0 1824300 -235.43731 -235.43731 -0.93435692 -3.1900615 -4.9300219 5.3170126 -235.43731 0 1824400 -235.43745 -235.43745 -1.7239975 -2.5374721 -1.0317849 -1.6027354 -235.43745 0 1824500 -235.43745 -235.43745 -0.078119345 0.22192869 0.06699718 -0.52328391 -235.43745 0 1824600 -235.43745 -235.43745 -0.0037074157 -0.0063161272 -0.0041104328 -0.00069568709 -235.43745 0 1824700 -235.43745 -235.43745 2.6122412e-05 1.8843883e-05 3.4597437e-05 2.4925916e-05 -235.43745 0 1824701 -235.43745 -235.43745 -0.00019416768 0.00096282584 -0.00041625275 -0.0011290761 -235.43745 0 Loop time of 0.375891 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.435512274 -235.437454562 -235.437454562 Force two-norm initial, final = 0.473951 3.31864e-06 Force max component initial, final = 0.438256 2.42117e-06 Final line search alpha, max atom move = 1 2.42117e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19181 | 0.19181 | 0.19181 | 0.0 | 51.03 Neigh | 0.12215 | 0.12215 | 0.12215 | 0.0 | 32.50 Comm | 0.021978 | 0.021978 | 0.021978 | 0.0 | 5.85 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.04 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.17 Other | | 0.03915 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 545 Dangerous builds = 507 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824701 -235.45749 -235.45749 -67.607842 -55.477928 16.288085 -163.63368 -235.45749 0 1824800 -235.45935 -235.45935 -4.2298983 -0.69616248 -6.8280058 -5.1655266 -235.45935 0 1824900 -235.45937 -235.45937 1.452387 1.169952 1.5776116 1.6095974 -235.45937 0 1825000 -235.45937 -235.45937 0.11145657 0.13795943 0.042663331 0.15374694 -235.45937 0 1825100 -235.45937 -235.45937 -0.030555843 -0.031165925 -0.09000325 0.029501647 -235.45937 0 1825200 -235.45937 -235.45937 -0.019262159 -0.040038895 -0.023383825 0.0056362436 -235.45937 0 1825300 -235.45937 -235.45937 -0.033111619 -0.040482458 -0.03092646 -0.02792594 -235.45937 0 1825400 -235.45937 -235.45937 -0.051694546 -0.068951933 -0.059451261 -0.026680443 -235.45937 0 1825500 -235.45937 -235.45937 0.0062270353 -0.0098847775 0.0029778376 0.025588046 -235.45937 0 1825600 -235.45937 -235.45937 0.020415673 0.024518316 0.012579654 0.024149047 -235.45937 0 1825700 -235.45937 -235.45937 -0.00021002496 -0.0031435843 -0.001705707 0.0042192164 -235.45937 0 1825775 -235.45937 -235.45937 1.6065995e-05 -1.7730085e-05 3.1987423e-05 3.3940648e-05 -235.45937 0 Loop time of 0.417148 on 1 procs for 1074 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.457488975 -235.459374444 -235.459374444 Force two-norm initial, final = 0.380961 1.01485e-06 Force max component initial, final = 0.350712 2.7498e-07 Final line search alpha, max atom move = 0.5 1.3749e-07 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3003 | 0.3003 | 0.3003 | 0.0 | 71.99 Neigh | 0.036083 | 0.036083 | 0.036083 | 0.0 | 8.65 Comm | 0.019855 | 0.019855 | 0.019855 | 0.0 | 4.76 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.04 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.24 Other | | 0.05975 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 140 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825775 -235.47094 -235.47094 -43.144323 -38.285102 27.01621 -118.16407 -235.47094 0 1825800 -235.47224 -235.47224 10.231004 8.7993045 8.4080213 13.485686 -235.47224 0 1825900 -235.47242 -235.47242 0.47842455 0.34022607 0.30953506 0.78551254 -235.47242 0 1826000 -235.47242 -235.47242 0.35564228 0.099891562 0.42744445 0.53959082 -235.47242 0 1826100 -235.47242 -235.47242 0.13053666 0.14107012 0.12754243 0.12299743 -235.47242 0 1826200 -235.47242 -235.47242 0.0026067706 -0.0011976262 0.0043351285 0.0046828093 -235.47242 0 1826258 -235.47242 -235.47242 5.2247592e-05 0.0026690043 0.0031041593 -0.0056164209 -235.47242 0 Loop time of 0.199538 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470938479 -235.472424861 -235.472424861 Force two-norm initial, final = 0.280545 1.50936e-05 Force max component initial, final = 0.25323 1.20414e-05 Final line search alpha, max atom move = 1 1.20414e-05 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13178 | 0.13178 | 0.13178 | 0.0 | 66.04 Neigh | 0.031543 | 0.031543 | 0.031543 | 0.0 | 15.81 Comm | 0.010124 | 0.010124 | 0.010124 | 0.0 | 5.07 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.21 Other | | 0.02559 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 160 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 : 1826258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826258 -235.4763 -235.4763 -8.5810223 -21.898296 34.075916 -37.920686 -235.4763 0 1826300 -235.47653 -235.47653 -0.15316314 -1.5714424 1.1090786 0.0028744377 -235.47653 0 1826400 -235.47654 -235.47654 0.16812584 -0.072844059 0.43557982 0.14164176 -235.47654 0 1826500 -235.47654 -235.47654 0.19996073 0.11281864 0.32047697 0.16658657 -235.47654 0 1826600 -235.47654 -235.47654 0.03681895 0.044731193 0.047335211 0.018390445 -235.47654 0 1826700 -235.47654 -235.47654 0.0045112463 -0.002866854 0.0078178502 0.0085827427 -235.47654 0 1826800 -235.47654 -235.47654 0.0027176975 0.0024516814 0.0033743026 0.0023271086 -235.47654 0 1826900 -235.47654 -235.47654 0.0026190767 0.0029938761 0.0029976404 0.0018657137 -235.47654 0 1826970 -235.47654 -235.47654 0.00039673276 0.00049988454 0.00013478004 0.00055553368 -235.47654 0 Loop time of 0.363185 on 1 procs for 712 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.476297877 -235.476542439 -235.476542439 Force two-norm initial, final = 0.121792 2.75929e-06 Force max component initial, final = 0.0812586 1.19065e-06 Final line search alpha, max atom move = 0.5 5.95327e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26947 | 0.26947 | 0.26947 | 0.0 | 74.20 Neigh | 0.01638 | 0.01638 | 0.01638 | 0.0 | 4.51 Comm | 0.013522 | 0.013522 | 0.013522 | 0.0 | 3.72 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.22 Other | | 0.06289 | | | 17.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826970 -235.47348 -235.47348 26.634926 -6.1196172 32.325514 53.698881 -235.47348 0 1827000 -235.47371 -235.47371 1.5397352 1.0592645 1.1157691 2.4441719 -235.47371 0 1827100 -235.47373 -235.47373 -0.0043806232 0.092091869 0.02753555 -0.13276929 -235.47373 0 1827200 -235.47373 -235.47373 -0.20248609 -0.12625108 -0.18004465 -0.30116255 -235.47373 0 1827300 -235.47373 -235.47373 0.015081761 0.010521042 0.014030195 0.020694047 -235.47373 0 1827400 -235.47373 -235.47373 1.1950451e-07 4.518339e-07 2.8444006e-07 -3.7776044e-07 -235.47373 0 1827409 -235.47373 -235.47373 1.5444013e-07 3.4321928e-06 -3.103877e-06 1.3500456e-07 -235.47373 0 Loop time of 0.18213 on 1 procs for 439 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.473477292 -235.47373437 -235.47373437 Force two-norm initial, final = 0.137552 1.2244e-08 Force max component initial, final = 0.115067 7.35655e-09 Final line search alpha, max atom move = 0.5 3.67827e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12989 | 0.12989 | 0.12989 | 0.0 | 71.32 Neigh | 0.016928 | 0.016928 | 0.016928 | 0.0 | 9.29 Comm | 0.0087667 | 0.0087667 | 0.0087667 | 0.0 | 4.81 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.05 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.24 Other | | 0.02601 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8450 ave 8450 max 8450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8450 Ave neighs/atom = 72.8448 Neighbor list builds = 74 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 : 1827409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827409 -235.46733 -235.46733 13.706965 -26.188675 10.095975 57.213596 -235.46733 0 1827500 -235.46774 -235.46774 -0.50522045 1.822073 -1.4500937 -1.8876406 -235.46774 0 1827600 -235.46774 -235.46774 0.23836062 0.33358994 0.28278607 0.098705831 -235.46774 0 1827700 -235.46774 -235.46774 0.021352155 -0.024694895 -0.0025580603 0.091309422 -235.46774 0 1827800 -235.46774 -235.46774 0.00166126 -0.0034912797 0.0034779215 0.0049971382 -235.46774 0 1827900 -235.46774 -235.46774 0.0024157237 0.00085736941 0.0031219504 0.0032678514 -235.46774 0 1828000 -235.46774 -235.46774 0.00097381721 0.00074853241 0.00091377579 0.0012591434 -235.46774 0 1828100 -235.46774 -235.46774 0.00014530294 0.0001327296 -0.00030623302 0.00060941223 -235.46774 0 1828200 -235.46774 -235.46774 1.8217822e-06 -4.1090701e-06 4.8861314e-06 4.6882853e-06 -235.46774 0 1828279 -235.46774 -235.46774 -4.1959018e-08 -3.7621532e-08 -5.1455807e-08 -3.6799717e-08 -235.46774 0 Loop time of 0.400421 on 1 procs for 870 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467326361 -235.467739626 -235.467739626 Force two-norm initial, final = 0.141923 1.57881e-10 Force max component initial, final = 0.122606 1.1027e-10 Final line search alpha, max atom move = 1 1.1027e-10 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27936 | 0.27936 | 0.27936 | 0.0 | 69.77 Neigh | 0.050523 | 0.050523 | 0.050523 | 0.0 | 12.62 Comm | 0.028948 | 0.028948 | 0.028948 | 0.0 | 7.23 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.18 Other | | 0.04074 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 62 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 : 1828279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828279 -235.45686 -235.45686 -31.705442 -79.467976 -11.765169 -3.8831816 -235.45686 0 1828300 -235.45691 -235.45691 -2.3396201 1.8228665 0.68079789 -9.5225247 -235.45691 0 1828400 -235.45695 -235.45695 -0.31142336 -0.026502635 -0.818189 -0.089578437 -235.45695 0 1828500 -235.45695 -235.45695 -0.0064056512 -0.032727309 -0.0013874346 0.01489779 -235.45695 0 1828600 -235.45695 -235.45695 -0.016945616 -0.021400147 -0.023275308 -0.0061613936 -235.45695 0 1828611 -235.45695 -235.45695 0.016357183 0.019152113 0.009803529 0.020115906 -235.45695 0 Loop time of 0.127017 on 1 procs for 332 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.456860157 -235.456948227 -235.456948227 Force two-norm initial, final = 0.17319 6.5724e-05 Force max component initial, final = 0.170299 4.30985e-05 Final line search alpha, max atom move = 1 4.30985e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079864 | 0.079864 | 0.079864 | 0.0 | 62.88 Neigh | 0.025053 | 0.025053 | 0.025053 | 0.0 | 19.72 Comm | 0.0066779 | 0.0066779 | 0.0066779 | 0.0 | 5.26 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.05 Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.19 Other | | 0.01513 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 130 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 : 1828611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828611 -235.46278 -235.46278 -39.511626 -9.4937097 -25.211873 -83.829294 -235.46278 0 1828700 -235.46314 -235.46314 -8.4237404 -4.8286681 -5.8418545 -14.600699 -235.46314 0 1828800 -235.46322 -235.46322 -0.037438106 -0.10715105 -0.1307498 0.12558653 -235.46322 0 1828900 -235.46323 -235.46323 0.039153601 0.043891097 0.04716786 0.026401848 -235.46323 0 1829000 -235.46323 -235.46323 0.03500533 0.029177376 0.042102858 0.033735755 -235.46323 0 1829100 -235.46323 -235.46323 1.0457638e-05 2.135101e-05 1.0390252e-05 -3.6834633e-07 -235.46323 0 1829200 -235.46323 -235.46323 3.8105967e-08 -7.4898397e-07 3.1364899e-07 5.4965289e-07 -235.46323 0 1829202 -235.46323 -235.46323 5.1581989e-06 5.8971771e-06 2.9841906e-06 6.5932289e-06 -235.46323 0 Loop time of 0.25198 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 = -235.462784903 -235.463225187 -235.463225187 Force two-norm initial, final = 0.193188 2.00511e-08 Force max component initial, final = 0.17963 1.41305e-08 Final line search alpha, max atom move = 1 1.41305e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15259 | 0.15259 | 0.15259 | 0.0 | 60.56 Neigh | 0.055181 | 0.055181 | 0.055181 | 0.0 | 21.90 Comm | 0.013578 | 0.013578 | 0.013578 | 0.0 | 5.39 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.20 Other | | 0.03004 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 262 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829202 -235.44627 -235.44627 -68.253414 -132.33731 -27.402132 -45.0208 -235.44627 0 1829300 -235.44639 -235.44639 4.5833506 5.927956 2.0875814 5.7345143 -235.44639 0 1829400 -235.44639 -235.44639 0.0058111508 -0.083557189 0.039787714 0.061202927 -235.44639 0 1829500 -235.44639 -235.44639 0.10033007 0.11599444 0.13037726 0.0546185 -235.44639 0 1829600 -235.44639 -235.44639 -5.3500182e-06 -0.00013142949 -0.00015458849 0.00026996793 -235.44639 0 1829642 -235.44639 -235.44639 -0.003657037 -0.0041724422 -0.0037438257 -0.003054843 -235.44639 0 Loop time of 0.236339 on 1 procs for 440 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.446271418 -235.4463857 -235.4463857 Force two-norm initial, final = 0.305387 1.37042e-05 Force max component initial, final = 0.283555 8.94383e-06 Final line search alpha, max atom move = 1 8.94383e-06 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19098 | 0.19098 | 0.19098 | 0.0 | 80.81 Neigh | 0.0070431 | 0.0070431 | 0.0070431 | 0.0 | 2.98 Comm | 0.0062578 | 0.0062578 | 0.0062578 | 0.0 | 2.65 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.15 Other | | 0.03164 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1829642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829642 -235.42036 -235.42036 -88.562958 -161.90438 -41.027639 -62.756851 -235.42036 0 1829700 -235.42052 -235.42052 -1.3985348 -3.1867486 0.83180292 -1.8406587 -235.42052 0 1829800 -235.42053 -235.42053 -0.33005769 -3.2227772 0.33442756 1.8981766 -235.42053 0 1829900 -235.42053 -235.42053 -0.073571844 -0.16556856 -0.012725559 -0.042421419 -235.42053 0 1830000 -235.42053 -235.42053 0.011982483 -0.006028849 0.024093177 0.017883123 -235.42053 0 1830098 -235.42053 -235.42053 6.8034909e-06 2.0383893e-06 1.1470722e-05 6.9013615e-06 -235.42053 0 Loop time of 0.150109 on 1 procs for 456 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 = -235.420362496 -235.420529654 -235.420529654 Force two-norm initial, final = 0.382421 2.36306e-07 Force max component initial, final = 0.346852 7.17812e-08 Final line search alpha, max atom move = 1 7.17812e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11194 | 0.11194 | 0.11194 | 0.0 | 74.57 Neigh | 0.0095642 | 0.0095642 | 0.0095642 | 0.0 | 6.37 Comm | 0.0070622 | 0.0070622 | 0.0070622 | 0.0 | 4.70 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.04 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.24 Other | | 0.02112 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830098 -235.38753 -235.38753 -75.131531 -141.64015 -48.495234 -35.259205 -235.38753 0 1830100 -235.38759 -235.38759 13.360401 7.3473212 21.895717 10.838166 -235.38759 0 1830200 -235.3877 -235.3877 0.033508873 -0.24402436 0.11233382 0.23221716 -235.3877 0 1830300 -235.3877 -235.3877 0.032926123 -0.020280299 0.060340377 0.058718292 -235.3877 0 1830400 -235.3877 -235.3877 0.049196989 0.14494028 -0.0054586312 0.0081093137 -235.3877 0 1830500 -235.3877 -235.3877 -0.00061009849 0.00026600164 -0.00036908344 -0.0017272137 -235.3877 0 1830600 -235.3877 -235.3877 -0.0050787713 -0.0064032499 -0.004831804 -0.0040012601 -235.3877 0 1830700 -235.3877 -235.3877 -6.853537e-05 -0.00013362402 -0.00011726433 4.5282235e-05 -235.3877 0 1830800 -235.3877 -235.3877 -2.3666792e-05 -1.545172e-05 -9.5978884e-05 4.0430227e-05 -235.3877 0 1830838 -235.3877 -235.3877 7.0821881e-09 1.3946954e-07 3.1625833e-08 -1.4984881e-07 -235.3877 0 Loop time of 0.246053 on 1 procs for 740 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.387525546 -235.387697879 -235.387697879 Force two-norm initial, final = 0.330269 3.85565e-09 Force max component initial, final = 0.303379 7.9035e-10 Final line search alpha, max atom move = 0.5 3.95175e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18927 | 0.18927 | 0.18927 | 0.0 | 76.92 Neigh | 0.0084772 | 0.0084772 | 0.0084772 | 0.0 | 3.45 Comm | 0.011171 | 0.011171 | 0.011171 | 0.0 | 4.54 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.05 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.25 Other | | 0.03639 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1830838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830838 -235.35435 -235.35435 -22.602791 -57.732821 -46.356149 36.280597 -235.35435 0 1830900 -235.35485 -235.35485 -9.4671517 -7.1883171 -8.7271463 -12.485992 -235.35485 0 1831000 -235.35493 -235.35493 0.071428325 0.086702813 -0.25265464 0.3802368 -235.35493 0 1831100 -235.35493 -235.35493 0.015311046 -0.0035156057 0.023517088 0.025931657 -235.35493 0 1831200 -235.35493 -235.35493 0.0012870047 -0.0080700037 0.0049216031 0.0070094147 -235.35493 0 1831222 -235.35493 -235.35493 0.0083285939 0.0076918883 0.0095912323 0.007702661 -235.35493 0 Loop time of 0.170377 on 1 procs for 384 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.354354743 -235.354932072 -235.354932072 Force two-norm initial, final = 0.185003 3.36144e-05 Force max component initial, final = 0.123636 2.05453e-05 Final line search alpha, max atom move = 1 2.05453e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094759 | 0.094759 | 0.094759 | 0.0 | 55.62 Neigh | 0.047466 | 0.047466 | 0.047466 | 0.0 | 27.86 Comm | 0.0095134 | 0.0095134 | 0.0095134 | 0.0 | 5.58 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.18 Other | | 0.01827 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 234 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 : 1831222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831222 -235.33292 -235.33292 45.347991 59.056175 -34.100675 111.08847 -235.33292 0 1831300 -235.33487 -235.33487 -4.6487881 -4.4387248 -4.595203 -4.9124366 -235.33487 0 1831400 -235.3349 -235.3349 0.17849884 -0.5150498 0.27657969 0.77396664 -235.3349 0 1831500 -235.33491 -235.33491 -0.29654089 -0.45267447 -0.18096017 -0.25598803 -235.33491 0 1831600 -235.33491 -235.33491 -0.0012618992 0.069691452 -0.032272782 -0.041204368 -235.33491 0 1831700 -235.33491 -235.33491 0.050570505 0.030289379 0.086048805 0.035373332 -235.33491 0 1831779 -235.33491 -235.33491 0.011813079 0.014181338 0.0066092255 0.014648674 -235.33491 0 Loop time of 0.247774 on 1 procs for 557 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.332921463 -235.334905197 -235.334905197 Force two-norm initial, final = 0.291068 5.02248e-05 Force max component initial, final = 0.237889 3.13645e-05 Final line search alpha, max atom move = 1 3.13645e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14775 | 0.14775 | 0.14775 | 0.0 | 59.63 Neigh | 0.061925 | 0.061925 | 0.061925 | 0.0 | 24.99 Comm | 0.010446 | 0.010446 | 0.010446 | 0.0 | 4.22 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.19 Other | | 0.0271 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 150 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831779 -235.33517 -235.33517 -2.1016791 -3.0516 0.34216147 -3.5955986 -235.33517 0 1831800 -235.33517 -235.33517 0.29266226 -0.15595692 0.21092453 0.82301916 -235.33517 0 1831900 -235.33517 -235.33517 0.010619998 -0.02973385 0.032892718 0.028701126 -235.33517 0 1832000 -235.33517 -235.33517 0.032955749 0.030344193 0.03125291 0.037270144 -235.33517 0 1832100 -235.33517 -235.33517 0.0067011968 0.027982817 -0.012193569 0.004314342 -235.33517 0 1832195 -235.33517 -235.33517 0.00089839396 -0.015968728 0.0029093152 0.015754595 -235.33517 0 Loop time of 0.135221 on 1 procs for 416 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335169305 -235.335171036 -235.335171036 Force two-norm initial, final = 0.0103754 4.92003e-05 Force max component initial, final = 0.00770147 3.42042e-05 Final line search alpha, max atom move = 1 3.42042e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10824 | 0.10824 | 0.10824 | 0.0 | 80.04 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.53 Comm | 0.0058239 | 0.0058239 | 0.0058239 | 0.0 | 4.31 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.04 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.26 Other | | 0.02003 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1832195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832195 -235.35336 -235.35336 -60.153824 -82.8379 31.532231 -129.1558 -235.35336 0 1832200 -235.35358 -235.35358 -53.375524 -44.180956 -35.474566 -80.471051 -235.35358 0 1832300 -235.35561 -235.35561 -1.3604816 -2.2105303 -1.670491 -0.20042342 -235.35561 0 1832400 -235.35567 -235.35567 -0.29362783 -0.93298634 -1.5892843 1.6413871 -235.35567 0 1832500 -235.35568 -235.35568 0.1695996 0.15851812 0.055941212 0.29433945 -235.35568 0 1832600 -235.35568 -235.35568 -0.0015777964 0.0038013381 -0.0018384375 -0.0066962897 -235.35568 0 1832700 -235.35568 -235.35568 -3.7538937e-05 -0.00077976774 -5.2664054e-05 0.00071981499 -235.35568 0 1832800 -235.35568 -235.35568 5.7788248e-05 4.9507699e-06 1.8031186e-05 0.00015038279 -235.35568 0 1832900 -235.35568 -235.35568 -5.4541292e-07 -5.7329716e-07 -5.2531509e-07 -5.3762649e-07 -235.35568 0 1832910 -235.35568 -235.35568 -8.1322739e-09 -1.1290461e-07 -8.3357548e-08 1.7186534e-07 -235.35568 0 Loop time of 0.28216 on 1 procs for 715 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.353360619 -235.35568137 -235.35568137 Force two-norm initial, final = 0.347746 4.36219e-09 Force max component initial, final = 0.276639 9.60287e-10 Final line search alpha, max atom move = 0.5 4.80143e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18917 | 0.18917 | 0.18917 | 0.0 | 67.04 Neigh | 0.04293 | 0.04293 | 0.04293 | 0.0 | 15.21 Comm | 0.014012 | 0.014012 | 0.014012 | 0.0 | 4.97 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.04 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.19 Other | | 0.03537 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 218 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832910 -235.38797 -235.38797 15.239339 45.487643 44.63956 -44.409186 -235.38797 0 1833000 -235.38859 -235.38859 -1.4626534 -1.7459139 -1.6656035 -0.9764427 -235.38859 0 1833100 -235.38859 -235.38859 -0.0017120559 -0.0048961757 -0.0012010881 0.00096109616 -235.38859 0 1833200 -235.38859 -235.38859 0.00012248677 -0.002865419 0.00056714009 0.0026657392 -235.38859 0 1833300 -235.38859 -235.38859 0.00031986525 0.00039103645 0.00028913783 0.00027942147 -235.38859 0 1833400 -235.38859 -235.38859 8.5520423e-05 9.9783654e-05 6.2926627e-05 9.3850988e-05 -235.38859 0 1833500 -235.38859 -235.38859 1.2054008e-05 1.1371934e-05 1.0483915e-05 1.4306176e-05 -235.38859 0 1833600 -235.38859 -235.38859 1.7152455e-06 1.3764083e-06 1.743633e-06 2.025695e-06 -235.38859 0 1833700 -235.38859 -235.38859 6.2401504e-10 4.3675367e-10 4.4036396e-10 9.9492748e-10 -235.38859 0 Loop time of 0.307607 on 1 procs for 790 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.387973469 -235.388591236 -235.388591236 Force two-norm initial, final = 0.176422 2.95509e-12 Force max component initial, final = 0.097409 2.13124e-12 Final line search alpha, max atom move = 1 2.13124e-12 Iterations, force evaluations = 790 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24335 | 0.24335 | 0.24335 | 0.0 | 79.11 Neigh | 0.0095983 | 0.0095983 | 0.0095983 | 0.0 | 3.12 Comm | 0.012498 | 0.012498 | 0.012498 | 0.0 | 4.06 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.04 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.22 Other | | 0.04137 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 50 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 : 1833700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833700 -235.42115 -235.42115 76.82444 142.51175 49.986523 37.975048 -235.42115 0 1833800 -235.42132 -235.42132 -0.088210628 -0.2794198 0.014734533 5.3384187e-05 -235.42132 0 1833900 -235.42132 -235.42132 0.0018804766 -0.021139567 0.007397113 0.019383884 -235.42132 0 1834000 -235.42132 -235.42132 -9.6249407e-06 7.6127791e-05 -0.00077933259 0.00067432998 -235.42132 0 1834064 -235.42132 -235.42132 1.6804898e-07 -1.1025367e-05 -5.9749488e-06 1.7504463e-05 -235.42132 0 Loop time of 0.129766 on 1 procs for 364 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.42115438 -235.421321999 -235.421321999 Force two-norm initial, final = 0.334234 2.56381e-07 Force max component initial, final = 0.305193 4.97349e-08 Final line search alpha, max atom move = 0.5 2.48674e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09781 | 0.09781 | 0.09781 | 0.0 | 75.37 Neigh | 0.0069792 | 0.0069792 | 0.0069792 | 0.0 | 5.38 Comm | 0.0059202 | 0.0059202 | 0.0059202 | 0.0 | 4.56 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.03 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.25 Other | | 0.01868 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 1834064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834064 -235.4468 -235.4468 86.999536 160.44873 39.200618 61.349255 -235.4468 0 1834100 -235.44695 -235.44695 9.8778399 8.5665625 11.505781 9.561176 -235.44695 0 1834200 -235.44696 -235.44696 -0.20859223 -0.28143901 -0.25197139 -0.092366285 -235.44696 0 1834300 -235.44696 -235.44696 0.026751625 0.035231485 0.019029417 0.025993973 -235.44696 0 1834310 -235.44696 -235.44696 0.012339442 0.010176642 0.020241222 0.0066004617 -235.44696 0 Loop time of 0.091558 on 1 procs for 246 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 = -235.446796877 -235.446961322 -235.446961322 Force two-norm initial, final = 0.377564 6.40746e-05 Force max component initial, final = 0.343667 4.33786e-05 Final line search alpha, max atom move = 1 4.33786e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068294 | 0.068294 | 0.068294 | 0.0 | 74.59 Neigh | 0.00543 | 0.00543 | 0.00543 | 0.0 | 5.93 Comm | 0.0042632 | 0.0042632 | 0.0042632 | 0.0 | 4.66 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.05 Modify | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.24 Other | | 0.0133 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 1834310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834310 -235.46346 -235.46346 66.340129 129.83143 26.140047 43.048913 -235.46346 0 1834400 -235.46357 -235.46357 -0.18985266 0.0069253223 -0.57497243 -0.0015108727 -235.46357 0 1834500 -235.46357 -235.46357 0.10788224 0.11105322 0.10736079 0.10523272 -235.46357 0 1834600 -235.46357 -235.46357 0.1575627 0.050417929 0.40535388 0.016916296 -235.46357 0 1834700 -235.46357 -235.46357 -0.011047903 -0.037196184 -0.013906284 0.01795876 -235.46357 0 1834800 -235.46357 -235.46357 -0.021202351 -0.022380343 -0.015821056 -0.025405656 -235.46357 0 1834900 -235.46357 -235.46357 -0.016392546 -0.012269953 -0.022881909 -0.014025777 -235.46357 0 1835000 -235.46357 -235.46357 -0.0037308639 -0.019759379 0.0030201677 0.0055466192 -235.46357 0 1835100 -235.46357 -235.46357 -0.00011187127 0.0019957589 -0.0024380138 0.00010664107 -235.46357 0 1835200 -235.46357 -235.46357 -1.2431667e-05 6.9848721e-05 -0.00014785045 4.0706729e-05 -235.46357 0 1835300 -235.46357 -235.46357 -3.9332596e-05 2.6526097e-05 -0.00013123978 -1.3284106e-05 -235.46357 0 1835308 -235.46357 -235.46357 -2.7050209e-05 0.0003238418 -0.00043217423 2.7181802e-05 -235.46357 0 Loop time of 0.35737 on 1 procs for 998 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.463459498 -235.463570685 -235.463570685 Force two-norm initial, final = 0.298508 1.20254e-06 Force max component initial, final = 0.278143 9.26286e-07 Final line search alpha, max atom move = 1 9.26286e-07 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27451 | 0.27451 | 0.27451 | 0.0 | 76.81 Neigh | 0.012764 | 0.012764 | 0.012764 | 0.0 | 3.57 Comm | 0.016197 | 0.016197 | 0.016197 | 0.0 | 4.53 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.05 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.25 Other | | 0.05283 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835308 -235.47255 -235.47255 30.469634 77.605413 12.218915 1.5845748 -235.47255 0 1835400 -235.47267 -235.47267 0.064201498 0.040547837 0.032850494 0.11920616 -235.47267 0 1835500 -235.47267 -235.47267 0.0017658405 0.0015074791 -0.0003095558 0.0040995983 -235.47267 0 1835557 -235.47267 -235.47267 -0.0017469149 -0.0025912278 0.00056792324 -0.00321744 -235.47267 0 Loop time of 0.0878232 on 1 procs for 249 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472547728 -235.472668479 -235.472668479 Force two-norm initial, final = 0.169474 9.44751e-06 Force max component initial, final = 0.166283 6.89563e-06 Final line search alpha, max atom move = 1 6.89563e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063249 | 0.063249 | 0.063249 | 0.0 | 72.02 Neigh | 0.0082448 | 0.0082448 | 0.0082448 | 0.0 | 9.39 Comm | 0.0041826 | 0.0041826 | 0.0041826 | 0.0 | 4.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.23 Other | | 0.01192 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 38 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835557 -235.47716 -235.47716 -4.2483703 29.721142 -3.6321942 -38.834059 -235.47716 0 1835600 -235.4775 -235.4775 1.0715161 2.4096017 2.5056545 -1.7007079 -235.4775 0 1835700 -235.4775 -235.4775 -0.037398016 -0.066032223 -0.04860455 0.0024427263 -235.4775 0 1835800 -235.4775 -235.4775 -0.15956588 -0.092179255 -0.15423659 -0.23228181 -235.4775 0 1835900 -235.4775 -235.4775 -0.04220095 -7.4034855e-06 -0.087951405 -0.03864404 -235.4775 0 1835938 -235.4775 -235.4775 0.00029651697 -0.00077232201 0.00098544146 0.00067643145 -235.4775 0 Loop time of 0.123612 on 1 procs for 381 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477158868 -235.477501681 -235.477501681 Force two-norm initial, final = 0.109496 8.43378e-06 Force max component initial, final = 0.0832155 2.1116e-06 Final line search alpha, max atom move = 1 2.1116e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092071 | 0.092071 | 0.092071 | 0.0 | 74.48 Neigh | 0.0084066 | 0.0084066 | 0.0084066 | 0.0 | 6.80 Comm | 0.0056894 | 0.0056894 | 0.0056894 | 0.0 | 4.60 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.05 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.25 Other | | 0.01708 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1835938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835938 -235.4787 -235.4787 -9.3634024 15.868615 -22.681055 -21.277767 -235.4787 0 1836000 -235.47876 -235.47876 -1.4861589 -1.6916487 -1.3060715 -1.4607565 -235.47876 0 1836100 -235.47876 -235.47876 0.063951225 0.058037327 0.077050702 0.056765644 -235.47876 0 1836200 -235.47876 -235.47876 -2.3032988e-05 -2.4030225e-05 -4.6626338e-05 1.5575991e-06 -235.47876 0 1836279 -235.47876 -235.47876 2.2757191e-05 1.9617535e-05 3.0668655e-05 1.7985383e-05 -235.47876 0 Loop time of 0.105061 on 1 procs for 341 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478703976 -235.478761066 -235.478761066 Force two-norm initial, final = 0.0757128 8.70546e-08 Force max component initial, final = 0.0486014 6.57246e-08 Final line search alpha, max atom move = 1 6.57246e-08 Iterations, force evaluations = 341 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082233 | 0.082233 | 0.082233 | 0.0 | 78.27 Neigh | 0.0029256 | 0.0029256 | 0.0029256 | 0.0 | 2.78 Comm | 0.0046034 | 0.0046034 | 0.0046034 | 0.0 | 4.38 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.05 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.24 Other | | 0.01499 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 72.2931 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 : 1836279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836279 -235.47214 -235.47214 36.446054 41.295403 -25.76929 93.812049 -235.47214 0 1836300 -235.47299 -235.47299 -1.0571299 8.4066313 15.984439 -27.562461 -235.47299 0 1836400 -235.47307 -235.47307 0.0027843253 -0.17816293 -0.20656491 0.39308082 -235.47307 0 1836500 -235.47308 -235.47308 -0.055116239 -0.15130676 0.0019445919 -0.015986552 -235.47308 0 1836600 -235.47308 -235.47308 -0.087366315 -0.11838841 -0.065613385 -0.078097151 -235.47308 0 1836700 -235.47308 -235.47308 -0.0034783424 -0.0037851515 -0.0078941617 0.0012442861 -235.47308 0 1836752 -235.47308 -235.47308 -0.0007244541 -0.00057734 -0.0011884476 -0.00040757468 -235.47308 0 Loop time of 0.155091 on 1 procs for 473 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 = -235.472137306 -235.473075639 -235.473075639 Force two-norm initial, final = 0.232973 3.18366e-06 Force max component initial, final = 0.201017 2.54764e-06 Final line search alpha, max atom move = 1 2.54764e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11256 | 0.11256 | 0.11256 | 0.0 | 72.58 Neigh | 0.014814 | 0.014814 | 0.014814 | 0.0 | 9.55 Comm | 0.007179 | 0.007179 | 0.007179 | 0.0 | 4.63 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.05 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.22 Other | | 0.02013 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8394 Ave neighs/atom = 72.3621 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836752 -235.45787 -235.45787 71.218722 53.619106 -18.93096 178.96802 -235.45787 0 1836800 -235.46034 -235.46034 0.21794879 0.4160534 0.67570861 -0.43791564 -235.46034 0 1836900 -235.46041 -235.46041 0.5138504 -0.019378243 0.68134997 0.87957948 -235.46041 0 1837000 -235.46042 -235.46042 -0.15129701 -0.20971662 -0.12195573 -0.12221869 -235.46042 0 1837100 -235.46042 -235.46042 -0.054085474 -0.044860637 -0.069866932 -0.047528854 -235.46042 0 1837200 -235.46042 -235.46042 -0.081499144 -0.069405809 -0.10934385 -0.065747771 -235.46042 0 1837300 -235.46042 -235.46042 -0.043990526 -0.063725042 -0.034084136 -0.034162398 -235.46042 0 1837400 -235.46042 -235.46042 -0.042018495 -0.042931819 -0.03156727 -0.051556397 -235.46042 0 1837500 -235.46042 -235.46042 -0.031012822 0.031764693 -0.0073643949 -0.11743876 -235.46042 0 1837600 -235.46042 -235.46042 -0.042188641 -0.037030251 -0.028892277 -0.060643395 -235.46042 0 1837700 -235.46042 -235.46042 -0.0018428204 -0.002700486 -0.0047852124 0.0019572372 -235.46042 0 1837800 -235.46042 -235.46042 0.0054872644 0.0048902382 0.0040946435 0.0074769114 -235.46042 0 1837817 -235.46042 -235.46042 0.00024654724 0.0005808661 0.00025175038 -9.2974766e-05 -235.46042 0 Loop time of 0.375177 on 1 procs for 1065 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 = -235.457872041 -235.46041609 -235.46041609 Force two-norm initial, final = 0.414548 4.52072e-06 Force max component initial, final = 0.383517 1.24501e-06 Final line search alpha, max atom move = 1 1.24501e-06 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27446 | 0.27446 | 0.27446 | 0.0 | 73.15 Neigh | 0.030282 | 0.030282 | 0.030282 | 0.0 | 8.07 Comm | 0.017416 | 0.017416 | 0.017416 | 0.0 | 4.64 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.05 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.23 Other | | 0.05197 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 138 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 : 1837817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837817 -235.43732 -235.43732 83.291537 59.66068 -14.536671 204.7506 -235.43732 0 1837900 -235.43942 -235.43942 7.8323322 9.1636553 10.370618 3.9627235 -235.43942 0 1838000 -235.4395 -235.4395 -4.5721746 -4.2690045 -4.1028247 -5.3446946 -235.4395 0 1838100 -235.43963 -235.43963 -0.44293936 -0.44248264 -0.23711489 -0.64922055 -235.43963 0 1838200 -235.43963 -235.43963 -0.20817248 -0.14945604 -0.18862176 -0.28643963 -235.43963 0 1838300 -235.43963 -235.43963 -0.089174462 -0.047098545 -0.10180179 -0.11862305 -235.43963 0 1838400 -235.43963 -235.43963 -0.014124156 0.010863567 -0.0076106043 -0.04562543 -235.43963 0 1838500 -235.43963 -235.43963 -0.25288704 -0.18551607 -0.21157746 -0.3615676 -235.43963 0 1838600 -235.43963 -235.43963 -0.00025109455 9.6403441e-05 0.0017245496 -0.0025742367 -235.43963 0 1838642 -235.43963 -235.43963 -0.002670312 0.0027442515 -0.0045355879 -0.0062195996 -235.43963 0 Loop time of 0.430296 on 1 procs for 825 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.437322148 -235.439630188 -235.439630188 Force two-norm initial, final = 0.47021 1.77873e-05 Force max component initial, final = 0.438819 1.33241e-05 Final line search alpha, max atom move = 1 1.33241e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27358 | 0.27358 | 0.27358 | 0.0 | 63.58 Neigh | 0.094663 | 0.094663 | 0.094663 | 0.0 | 22.00 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 4.67 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.15 Other | | 0.04117 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 423 Dangerous builds = 388 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838642 -235.40567 -235.40567 100.38052 69.743107 1.9293953 229.46905 -235.40567 0 1838700 -235.40755 -235.40755 -2.1082942 -5.1445586 -8.172882 6.9925579 -235.40755 0 1838800 -235.40766 -235.40766 -0.28968612 -0.48173829 -0.54363412 0.15631405 -235.40766 0 1838900 -235.40767 -235.40767 0.32168344 0.26028388 0.53993123 0.1648352 -235.40767 0 1839000 -235.40767 -235.40767 0.0025522119 -0.011395928 0.014255424 0.004797139 -235.40767 0 1839100 -235.40767 -235.40767 8.0951828e-05 -0.00058409269 -0.00034950942 0.0011764576 -235.40767 0 1839200 -235.40767 -235.40767 4.6303131e-07 -6.9600471e-06 7.6172247e-06 7.3191635e-07 -235.40767 0 1839300 -235.40767 -235.40767 5.032387e-07 6.6937883e-07 3.5524628e-07 4.8509099e-07 -235.40767 0 1839395 -235.40767 -235.40767 5.3173799e-09 5.5292575e-09 4.2604111e-09 6.1624712e-09 -235.40767 0 Loop time of 0.289837 on 1 procs for 753 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.405670451 -235.407673222 -235.407673222 Force two-norm initial, final = 0.524646 2.10495e-11 Force max component initial, final = 0.491852 1.32045e-11 Final line search alpha, max atom move = 1 1.32045e-11 Iterations, force evaluations = 753 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19682 | 0.19682 | 0.19682 | 0.0 | 67.91 Neigh | 0.040508 | 0.040508 | 0.040508 | 0.0 | 13.98 Comm | 0.014312 | 0.014312 | 0.014312 | 0.0 | 4.94 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.04 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.22 Other | | 0.03745 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 190 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839395 -235.36037 -235.36037 129.68467 74.286255 37.537936 277.22982 -235.36037 0 1839400 -235.36136 -235.36136 275.31406 296.29219 290.88078 238.7692 -235.36136 0 1839500 -235.36255 -235.36255 1.0386876 1.5759931 2.8842208 -1.3441511 -235.36255 0 1839600 -235.36259 -235.36259 1.4016637 1.466942 1.3513764 1.3866726 -235.36259 0 1839700 -235.3626 -235.3626 -0.019069143 0.036397592 -0.04576022 -0.047844801 -235.3626 0 1839800 -235.3626 -235.3626 0.00082524296 -0.01275319 0.004632396 0.010596523 -235.3626 0 1839900 -235.3626 -235.3626 0.0020057861 0.0024908136 0.00191368 0.0016128647 -235.3626 0 1839968 -235.3626 -235.3626 0.00019013567 0.00047939648 0.00032168636 -0.00023067584 -235.3626 0 Loop time of 0.246009 on 1 procs for 573 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.36036866 -235.362595579 -235.362595579 Force two-norm initial, final = 0.630384 2.66802e-06 Force max component initial, final = 0.594313 1.02799e-06 Final line search alpha, max atom move = 1 1.02799e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15661 | 0.15661 | 0.15661 | 0.0 | 63.66 Neigh | 0.045777 | 0.045777 | 0.045777 | 0.0 | 18.61 Comm | 0.012722 | 0.012722 | 0.012722 | 0.0 | 5.17 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.20 Other | | 0.03033 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 218 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839968 -235.30182 -235.30182 137.62453 31.728567 59.720077 321.42493 -235.30182 0 1840000 -235.30413 -235.30413 -7.8491504 -13.101088 -17.672755 7.2263919 -235.30413 0 1840100 -235.30443 -235.30443 12.760457 14.112588 15.483588 8.6851956 -235.30443 0 1840200 -235.30453 -235.30453 -7.9559816 -7.1952975 -6.8070848 -9.8655626 -235.30453 0 1840300 -235.30457 -235.30457 -2.9896213 -5.6615368 -7.8489517 4.5416244 -235.30457 0 1840400 -235.30472 -235.30472 0.71523395 0.52868508 0.91329263 0.70372414 -235.30472 0 1840500 -235.30475 -235.30475 -0.0057873142 0.49393019 -0.38391331 -0.12737882 -235.30475 0 1840600 -235.30475 -235.30475 0.43363347 0.40827807 0.45326538 0.43935696 -235.30475 0 1840700 -235.30475 -235.30475 0.010171513 -0.018112258 -0.00155069 0.050177487 -235.30475 0 1840800 -235.30475 -235.30475 0.039209621 0.056458751 -0.0025511027 0.063721213 -235.30475 0 1840900 -235.30475 -235.30475 0.0054525193 0.026158058 -0.016016694 0.0062161939 -235.30475 0 1841000 -235.30475 -235.30475 0.0014707434 -0.0017035724 0.00066746531 0.0054483373 -235.30475 0 1841097 -235.30475 -235.30475 1.2663005e-05 1.0948938e-05 7.4308209e-06 1.9609256e-05 -235.30475 0 Loop time of 0.541578 on 1 procs for 1129 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.301815863 -235.304750602 -235.304750602 Force two-norm initial, final = 0.715568 7.68727e-08 Force max component initial, final = 0.689204 4.20294e-08 Final line search alpha, max atom move = 0.5 2.10147e-08 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28323 | 0.28323 | 0.28323 | 0.0 | 52.30 Neigh | 0.1561 | 0.1561 | 0.1561 | 0.0 | 28.82 Comm | 0.028394 | 0.028394 | 0.028394 | 0.0 | 5.24 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.16 Other | | 0.07283 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 712 Dangerous builds = 628 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841097 -235.23737 -235.23737 219.12479 71.419027 131.73765 454.21768 -235.23737 0 1841100 -235.23821 -235.23821 -45.189871 -47.420133 -35.908533 -52.240947 -235.23821 0 1841200 -235.24346 -235.24346 9.3661045 7.4968488 6.7268139 13.874651 -235.24346 0 1841300 -235.24355 -235.24355 -1.7275526 -2.2096596 -3.3608196 0.3878215 -235.24355 0 1841400 -235.24356 -235.24356 -0.025442997 -0.042375608 -0.052601826 0.018648444 -235.24356 0 1841500 -235.24356 -235.24356 0.02358853 0.13108281 -0.021600071 -0.038717148 -235.24356 0 1841600 -235.24356 -235.24356 0.018459634 -0.040005493 0.074259113 0.02112528 -235.24356 0 1841700 -235.24356 -235.24356 0.0023949302 0.0070787013 -0.0014973963 0.0016034857 -235.24356 0 1841800 -235.24356 -235.24356 0.00025632494 0.00086024953 -0.0016446574 0.0015533827 -235.24356 0 1841900 -235.24356 -235.24356 0.00041409095 0.00014090364 0.00086424638 0.00023712282 -235.24356 0 Loop time of 0.30706 on 1 procs for 803 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 = -235.237369695 -235.243563563 -235.243563563 Force two-norm initial, final = 1.04063 2.10127e-06 Force max component initial, final = 0.974156 1.85407e-06 Final line search alpha, max atom move = 1 1.85407e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20181 | 0.20181 | 0.20181 | 0.0 | 65.72 Neigh | 0.051507 | 0.051507 | 0.051507 | 0.0 | 16.77 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 5.01 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.04 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.21 Other | | 0.03761 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 248 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841900 -235.18642 -235.18642 341.44437 176.66363 221.20759 626.46188 -235.18642 0 1842000 -235.20106 -235.20106 -4.2882251 -11.526455 -12.941753 11.603533 -235.20106 0 1842100 -235.2013 -235.2013 -2.2730215 7.2474709 -7.9335111 -6.1330242 -235.2013 0 1842200 -235.20134 -235.20134 0.51494974 0.97831827 0.49352703 0.073003915 -235.20134 0 1842300 -235.20439 -235.20439 69.51859 -133.78238 155.18275 187.15541 -235.20439 0 1842400 -235.20765 -235.20765 -2.2814121 -4.731989 -1.1782175 -0.93402992 -235.20765 0 1842500 -235.20796 -235.20796 -10.848683 -11.901037 -12.985649 -7.6593632 -235.20796 0 1842600 -235.20817 -235.20817 -8.5530686 -7.2698972 -6.7332594 -11.656049 -235.20817 0 1842700 -235.2083 -235.2083 -0.91501225 -0.77274064 -2.5224242 0.55012813 -235.2083 0 1842800 -235.20841 -235.20841 0.098701015 0.14617747 0.12147663 0.02844894 -235.20841 0 1842900 -235.20841 -235.20841 0.021887188 -0.28397013 -0.056832885 0.40646458 -235.20841 0 1843000 -235.20841 -235.20841 -0.016489868 -0.021196938 -0.046997206 0.018724542 -235.20841 0 1843100 -235.20841 -235.20841 0.0035075444 0.0033297467 0.0030120081 0.0041808784 -235.20841 0 1843200 -235.20841 -235.20841 5.4575384e-06 8.9360607e-05 -1.9323868e-06 -7.1055605e-05 -235.20841 0 1843300 -235.20841 -235.20841 -7.6625737e-07 -7.757523e-07 -7.0048438e-07 -8.2253542e-07 -235.20841 0 1843351 -235.20841 -235.20841 -8.3756512e-09 6.0637479e-08 -1.0595332e-08 -7.51691e-08 -235.20841 0 Loop time of 0.644429 on 1 procs for 1451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.186415605 -235.208412276 -235.208412276 Force two-norm initial, final = 1.49481 4.12722e-10 Force max component initial, final = 1.34411 1.63054e-10 Final line search alpha, max atom move = 1 1.63054e-10 Iterations, force evaluations = 1451 2900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37253 | 0.37253 | 0.37253 | 0.0 | 57.81 Neigh | 0.1651 | 0.1651 | 0.1651 | 0.0 | 25.62 Comm | 0.03532 | 0.03532 | 0.03532 | 0.0 | 5.48 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.19 Other | | 0.07005 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8288 ave 8288 max 8288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8288 Ave neighs/atom = 71.4483 Neighbor list builds = 782 Dangerous builds = 636 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843351 -235.17619 -235.17619 295.28212 179.61309 222.28022 483.95304 -235.17619 0 1843400 -235.19055 -235.19055 4.955803 52.608867 57.822882 -95.564339 -235.19055 0 1843500 -235.19326 -235.19326 -2.8136293 0.090818531 0.60176247 -9.133469 -235.19326 0 1843600 -235.19329 -235.19329 5.5765821 3.5899476 3.3131287 9.82667 -235.19329 0 1843700 -235.19342 -235.19342 -0.068730761 0.062419605 0.093544147 -0.36215603 -235.19342 0 1843800 -235.19343 -235.19343 -0.13811266 -0.24242262 -0.027872836 -0.14404253 -235.19343 0 1843900 -235.19343 -235.19343 -0.0058978924 -0.0070822262 -0.0040278453 -0.0065836058 -235.19343 0 1843990 -235.19343 -235.19343 -0.0066450122 -0.011306566 -0.0032409647 -0.0053875061 -235.19343 0 Loop time of 0.344686 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.176190605 -235.193426795 -235.193426795 Force two-norm initial, final = 1.21716 2.91469e-05 Force max component initial, final = 1.0394 2.42787e-05 Final line search alpha, max atom move = 1 2.42787e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18026 | 0.18026 | 0.18026 | 0.0 | 52.30 Neigh | 0.10854 | 0.10854 | 0.10854 | 0.0 | 31.49 Comm | 0.019933 | 0.019933 | 0.019933 | 0.0 | 5.78 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.16 Other | | 0.03529 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 529 Dangerous builds = 473 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843990 -235.19187 -235.19187 273.67819 189.44948 227.74723 403.83787 -235.19187 0 1844000 -235.19388 -235.19388 -22.412141 -28.478952 -29.455602 -9.3018674 -235.19388 0 1844100 -235.19465 -235.19465 -0.70430035 -0.7819406 -1.1567542 -0.1742062 -235.19465 0 1844200 -235.19467 -235.19467 0.16549048 -0.070492416 0.080237835 0.48672601 -235.19467 0 1844300 -235.19467 -235.19467 0.020520098 0.19107621 -0.12975558 0.00023966819 -235.19467 0 1844400 -235.19467 -235.19467 0.01426222 0.014937484 0.012315989 0.015533186 -235.19467 0 1844500 -235.19467 -235.19467 0.029403003 0.026798678 0.026484027 0.034926303 -235.19467 0 1844541 -235.19467 -235.19467 -0.0016540743 -0.001510431 -0.0016770877 -0.0017747043 -235.19467 0 Loop time of 0.215578 on 1 procs for 551 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.191874585 -235.194671888 -235.194671888 Force two-norm initial, final = 1.08162 6.5902e-06 Force max component initial, final = 0.867639 3.81292e-06 Final line search alpha, max atom move = 1 3.81292e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14571 | 0.14571 | 0.14571 | 0.0 | 67.59 Neigh | 0.030685 | 0.030685 | 0.030685 | 0.0 | 14.23 Comm | 0.010544 | 0.010544 | 0.010544 | 0.0 | 4.89 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.05 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.22 Other | | 0.02804 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 146 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844541 -235.19477 -235.19477 278.25221 206.52433 233.08423 395.14806 -235.19477 0 1844600 -235.19699 -235.19699 43.559938 21.146855 59.587093 49.945867 -235.19699 0 1844700 -235.19718 -235.19718 0.95292189 2.2420406 -0.14043327 0.7571583 -235.19718 0 1844800 -235.1972 -235.1972 0.20147158 0.20209499 0.30893653 0.093383233 -235.1972 0 1844900 -235.1972 -235.1972 0.30216477 0.42697778 0.27979995 0.19971657 -235.1972 0 1845000 -235.1972 -235.1972 -0.13249686 -0.12542112 -0.18557238 -0.086497071 -235.1972 0 1845100 -235.1972 -235.1972 0.097619277 0.11015439 0.083443046 0.099260391 -235.1972 0 1845200 -235.1972 -235.1972 0.00072419389 0.0028559717 0.0091221198 -0.0098055099 -235.1972 0 1845300 -235.1972 -235.1972 0.0021435554 0.0039057824 -0.00059310112 0.0031179849 -235.1972 0 1845400 -235.1972 -235.1972 -1.7683584e-07 1.0878917e-06 2.4161576e-06 -4.0345569e-06 -235.1972 0 1845431 -235.1972 -235.1972 -1.0132412e-08 -1.0153975e-08 -1.4776309e-08 -5.4669514e-09 -235.1972 0 Loop time of 0.335757 on 1 procs for 890 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.194765217 -235.19719884 -235.19719884 Force two-norm initial, final = 1.08628 5.32278e-09 Force max component initial, final = 0.849283 1.26237e-09 Final line search alpha, max atom move = 0.5 6.31183e-10 Iterations, force evaluations = 890 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22727 | 0.22727 | 0.22727 | 0.0 | 67.69 Neigh | 0.047806 | 0.047806 | 0.047806 | 0.0 | 14.24 Comm | 0.0167 | 0.0167 | 0.0167 | 0.0 | 4.97 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.05 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.22 Other | | 0.04308 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 237 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 : 1845431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845431 -235.19833 -235.19833 265.92653 205.85473 222.87689 369.04796 -235.19833 0 1845500 -235.20011 -235.20011 -1.9593183 -6.2295753 -6.3837318 6.7353521 -235.20011 0 1845600 -235.20016 -235.20016 4.5389576 6.5326662 6.6116392 0.47256747 -235.20016 0 1845700 -235.2003 -235.2003 0.59131873 0.25096053 0.17882464 1.344171 -235.2003 0 1845800 -235.20033 -235.20033 0.12222929 0.38354044 0.37528432 -0.39213689 -235.20033 0 1845900 -235.20033 -235.20033 0.33438032 0.52421712 0.24224736 0.23667648 -235.20033 0 1846000 -235.20033 -235.20033 0.008526461 -0.0056105336 0.014974121 0.016215795 -235.20033 0 1846100 -235.20033 -235.20033 -0.017148709 -0.018665058 -0.019438083 -0.013342986 -235.20033 0 1846200 -235.20033 -235.20033 -1.9849186e-05 -0.0001283756 -0.00039497872 0.00046380677 -235.20033 0 1846300 -235.20033 -235.20033 -4.2265461e-07 -1.6026134e-06 2.8920918e-07 4.5440337e-08 -235.20033 0 1846345 -235.20033 -235.20033 6.0004647e-07 -3.055319e-06 -3.7694534e-06 8.6249118e-06 -235.20033 0 Loop time of 0.727257 on 1 procs for 914 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19833337 -235.200331947 -235.200331947 Force two-norm initial, final = 1.03161 2.13717e-08 Force max component initial, final = 0.79348 1.85465e-08 Final line search alpha, max atom move = 1 1.85465e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41952 | 0.41952 | 0.41952 | 0.0 | 57.68 Neigh | 0.14459 | 0.14459 | 0.14459 | 0.0 | 19.88 Comm | 0.039311 | 0.039311 | 0.039311 | 0.0 | 5.41 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0047586 | 0.0047586 | 0.0047586 | 0.0 | 0.65 Other | | 0.1189 | | | 16.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 540 Dangerous builds = 505 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846345 -235.2021 -235.2021 236.3284 188.24844 198.46376 322.273 -235.2021 0 1846400 -235.2035 -235.2035 -2.5720718 0.4183165 -0.95265639 -7.1818754 -235.2035 0 1846500 -235.20355 -235.20355 1.0964106 0.73266067 1.3269683 1.2296028 -235.20355 0 1846600 -235.20356 -235.20356 -0.33171023 -0.4240792 -0.26621549 -0.304836 -235.20356 0 1846700 -235.20356 -235.20356 -0.00014936849 -0.0012250754 0.00014823396 0.00062873602 -235.20356 0 1846800 -235.20356 -235.20356 -0.0027714376 -0.002135631 -0.0022271661 -0.0039515158 -235.20356 0 1846900 -235.20356 -235.20356 5.1777134e-06 6.3751232e-05 3.8531932e-05 -8.6750024e-05 -235.20356 0 1847000 -235.20356 -235.20356 2.622369e-05 1.1167075e-05 1.5994123e-05 5.1509872e-05 -235.20356 0 1847081 -235.20356 -235.20356 7.8575516e-09 5.3350037e-09 1.7650498e-08 5.8715335e-10 -235.20356 0 Loop time of 0.60379 on 1 procs for 736 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.202100081 -235.203555829 -235.203555829 Force two-norm initial, final = 0.912881 7.39171e-10 Force max component initial, final = 0.693153 1.81838e-10 Final line search alpha, max atom move = 0.5 9.09188e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41319 | 0.41319 | 0.41319 | 0.0 | 68.43 Neigh | 0.069412 | 0.069412 | 0.069412 | 0.0 | 11.50 Comm | 0.026366 | 0.026366 | 0.026366 | 0.0 | 4.37 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.12 Other | | 0.09399 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 118 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847081 -235.20555 -235.20555 191.38732 155.81256 161.49387 256.85552 -235.20555 0 1847100 -235.20627 -235.20627 8.6696346 7.9416971 7.4753169 10.59189 -235.20627 0 1847200 -235.20643 -235.20643 1.0433089 -1.1993322 2.585055 1.7442038 -235.20643 0 1847300 -235.20644 -235.20644 0.010641887 0.014578853 -0.18767614 0.20502295 -235.20644 0 1847400 -235.20644 -235.20644 -0.046726517 -0.078036257 0.11597361 -0.17811691 -235.20644 0 1847500 -235.20644 -235.20644 0.00450707 0.035620394 0.030023741 -0.052122925 -235.20644 0 1847600 -235.20644 -235.20644 -0.00041513194 -0.00062713652 -0.00039587307 -0.00022238621 -235.20644 0 1847700 -235.20644 -235.20644 4.6755148e-06 4.1764655e-06 5.714861e-06 4.1352181e-06 -235.20644 0 1847788 -235.20644 -235.20644 -2.7219776e-08 -2.6241865e-08 -3.6689263e-08 -1.87282e-08 -235.20644 0 Loop time of 0.559713 on 1 procs for 707 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.205554779 -235.206443774 -235.206443774 Force two-norm initial, final = 0.736651 4.79799e-10 Force max component initial, final = 0.552622 1.35359e-10 Final line search alpha, max atom move = 0.5 6.76795e-11 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3951 | 0.3951 | 0.3951 | 0.0 | 70.59 Neigh | 0.04154 | 0.04154 | 0.04154 | 0.0 | 7.42 Comm | 0.0135 | 0.0135 | 0.0135 | 0.0 | 2.41 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.11 Other | | 0.1088 | | | 19.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 124 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 : 1847788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847788 -235.20819 -235.20819 131.98066 110.37962 111.17964 174.38272 -235.20819 0 1847800 -235.20839 -235.20839 -2.2944323 -12.46318 -12.195089 17.774972 -235.20839 0 1847900 -235.20858 -235.20858 -4.287049 -4.841353 -3.442672 -4.5771218 -235.20858 0 1848000 -235.20859 -235.20859 0.067827314 -0.062103315 0.14562699 0.11995826 -235.20859 0 1848100 -235.20859 -235.20859 0.06305068 0.070624662 0.050625989 0.067901387 -235.20859 0 1848132 -235.20859 -235.20859 0.020705767 0.015567358 0.038667596 0.0078823469 -235.20859 0 Loop time of 0.256696 on 1 procs for 344 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208186482 -235.208586383 -235.208586383 Force two-norm initial, final = 0.506361 9.22914e-05 Force max component initial, final = 0.375277 8.32234e-05 Final line search alpha, max atom move = 1 8.32234e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18694 | 0.18694 | 0.18694 | 0.0 | 72.82 Neigh | 0.039231 | 0.039231 | 0.039231 | 0.0 | 15.28 Comm | 0.0059209 | 0.0059209 | 0.0059209 | 0.0 | 2.31 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.10 Other | | 0.02429 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8404 Ave neighs/atom = 72.4483 Neighbor list builds = 70 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 : 1848132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848132 -235.20928 -235.20928 47.001026 40.417186 38.947656 61.638237 -235.20928 0 1848200 -235.20933 -235.20933 -0.44601091 -0.26086918 0.14209709 -1.2192607 -235.20933 0 1848300 -235.20933 -235.20933 -0.031723538 0.050723182 0.043760242 -0.18965404 -235.20933 0 1848400 -235.20933 -235.20933 -0.0061878704 -0.023762893 -0.021547723 0.026747004 -235.20933 0 1848500 -235.20933 -235.20933 0.00084917044 -0.0074239236 0.0065222038 0.0034492312 -235.20933 0 1848576 -235.20933 -235.20933 -4.6534499e-07 3.9917641e-06 -8.5638451e-06 3.176046e-06 -235.20933 0 Loop time of 0.320072 on 1 procs for 444 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.209282986 -235.209333373 -235.209333373 Force two-norm initial, final = 0.180121 1.17984e-07 Force max component initial, final = 0.13267 4.78232e-08 Final line search alpha, max atom move = 0.5 2.39116e-08 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24654 | 0.24654 | 0.24654 | 0.0 | 77.03 Neigh | 0.030934 | 0.030934 | 0.030934 | 0.0 | 9.66 Comm | 0.0073209 | 0.0073209 | 0.0073209 | 0.0 | 2.29 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.12 Other | | 0.03481 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 56 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 : 1848576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848576 -235.20839 -235.20839 -56.013683 -48.330176 -46.664291 -73.046583 -235.20839 0 1848600 -235.20846 -235.20846 1.6705165 1.2947764 1.0934441 2.623329 -235.20846 0 1848700 -235.20846 -235.20846 -0.03419133 -0.12208183 0.064989081 -0.045481243 -235.20846 0 1848800 -235.20846 -235.20846 -0.01679169 -0.048782632 -0.014977011 0.013384572 -235.20846 0 1848900 -235.20846 -235.20846 -0.041883446 -0.0036872413 0.021765431 -0.14372853 -235.20846 0 1849000 -235.20846 -235.20846 -0.00016866522 -0.0054636787 0.013279287 -0.008321604 -235.20846 0 1849100 -235.20846 -235.20846 2.3515454e-05 2.6449153e-05 0.00013908631 -9.4989098e-05 -235.20846 0 1849200 -235.20846 -235.20846 -7.9296719e-06 -5.7034046e-06 -5.7666158e-06 -1.2318995e-05 -235.20846 0 1849293 -235.20846 -235.20846 -5.3106196e-09 1.0236025e-07 -7.9341943e-08 -3.8950162e-08 -235.20846 0 Loop time of 0.368292 on 1 procs for 717 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.208393441 -235.208462119 -235.208462119 Force two-norm initial, final = 0.214417 5.26277e-10 Force max component initial, final = 0.157235 2.20325e-10 Final line search alpha, max atom move = 0.5 1.10162e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27977 | 0.27977 | 0.27977 | 0.0 | 75.96 Neigh | 0.02564 | 0.02564 | 0.02564 | 0.0 | 6.96 Comm | 0.010899 | 0.010899 | 0.010899 | 0.0 | 2.96 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.17 Other | | 0.05126 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 1849293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849293 -235.2058 -235.2058 -143.74625 -121.06882 -123.02993 -187.13999 -235.2058 0 1849300 -235.20614 -235.20614 0.89514512 -0.16076581 14.214506 -11.368305 -235.20614 0 1849400 -235.20624 -235.20624 -0.38666184 -0.75622207 -0.33284641 -0.070917041 -235.20624 0 1849500 -235.20624 -235.20624 0.047718826 -0.055376358 0.62551735 -0.42698452 -235.20624 0 1849600 -235.20624 -235.20624 0.042550828 0.06617871 0.25202446 -0.19055068 -235.20624 0 1849643 -235.20624 -235.20624 -0.025383763 -0.021388395 -0.014729707 -0.040033188 -235.20624 0 Loop time of 0.132616 on 1 procs for 350 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 = -235.205803563 -235.206240464 -235.206240464 Force two-norm initial, final = 0.549852 0.000102946 Force max component initial, final = 0.402796 8.61571e-05 Final line search alpha, max atom move = 1 8.61571e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092702 | 0.092702 | 0.092702 | 0.0 | 69.90 Neigh | 0.015523 | 0.015523 | 0.015523 | 0.0 | 11.71 Comm | 0.0064468 | 0.0064468 | 0.0064468 | 0.0 | 4.86 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Modify | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.20 Other | | 0.01762 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 74 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849643 -235.20238 -235.20238 -206.76847 -170.71614 -178.34416 -271.24511 -235.20238 0 1849700 -235.20328 -235.20328 5.6641719 12.93897 2.1173693 1.9361763 -235.20328 0 1849800 -235.20331 -235.20331 0.45887874 -0.46086702 0.61788172 1.2196215 -235.20331 0 1849900 -235.20331 -235.20331 -0.025354972 0.10639604 0.036848984 -0.21930994 -235.20331 0 1850000 -235.20331 -235.20331 0.0081466052 0.0057543467 -0.0081634908 0.02684896 -235.20331 0 1850100 -235.20331 -235.20331 -0.0048900049 0.0014156708 0.0073738692 -0.023459555 -235.20331 0 1850200 -235.20331 -235.20331 -0.00017129576 -0.00037674458 -0.00015839798 2.1255271e-05 -235.20331 0 1850300 -235.20331 -235.20331 8.2888392e-05 7.2748433e-05 7.3945143e-05 0.0001019716 -235.20331 0 1850307 -235.20331 -235.20331 0.00013393431 0.00013240148 0.00014526218 0.00012413927 -235.20331 0 Loop time of 0.241173 on 1 procs for 664 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 = -235.20238119 -235.203313758 -235.203313758 Force two-norm initial, final = 0.792011 5.05051e-07 Force max component initial, final = 0.583718 3.12552e-07 Final line search alpha, max atom move = 1 3.12552e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17616 | 0.17616 | 0.17616 | 0.0 | 73.04 Neigh | 0.019128 | 0.019128 | 0.019128 | 0.0 | 7.93 Comm | 0.01124 | 0.01124 | 0.01124 | 0.0 | 4.66 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.06 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.23 Other | | 0.03397 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 94 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 : 1850307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850307 -235.1986 -235.1986 -253.22276 -205.13157 -219.5876 -334.9491 -235.1986 0 1850400 -235.19986 -235.19986 -7.8539003 -10.204607 -10.312337 -3.0447569 -235.19986 0 1850500 -235.19992 -235.19992 -3.0850472 0.31456806 0.42779294 -9.9975026 -235.19992 0 1850600 -235.20002 -235.20002 -8.5344366 -13.121222 -13.32233 0.84024226 -235.20002 0 1850700 -235.20008 -235.20008 0.69226959 0.77914825 0.57553528 0.72212523 -235.20008 0 1850800 -235.20008 -235.20008 0.13723488 -0.059479363 0.26909665 0.20208735 -235.20008 0 1850900 -235.20008 -235.20008 -0.017008082 -0.055172788 0.0029292911 0.0012192521 -235.20008 0 1851000 -235.20008 -235.20008 -0.01383852 0.037932401 0.0051312561 -0.084579218 -235.20008 0 1851100 -235.20008 -235.20008 -4.9271384e-07 -2.1872231e-06 1.5676955e-06 -8.5861392e-07 -235.20008 0 1851194 -235.20008 -235.20008 -2.5691502e-09 -6.2683778e-09 -2.901027e-09 1.4619541e-09 -235.20008 0 Loop time of 0.680684 on 1 procs for 887 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198601206 -235.200080571 -235.200080571 Force two-norm initial, final = 0.971491 2.15616e-11 Force max component initial, final = 0.720624 1.34823e-11 Final line search alpha, max atom move = 1 1.34823e-11 Iterations, force evaluations = 887 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37818 | 0.37818 | 0.37818 | 0.0 | 55.56 Neigh | 0.16087 | 0.16087 | 0.16087 | 0.0 | 23.63 Comm | 0.037879 | 0.037879 | 0.037879 | 0.0 | 5.56 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.016398 | 0.016398 | 0.016398 | 0.0 | 2.41 Other | | 0.08722 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8395 ave 8395 max 8395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8395 Ave neighs/atom = 72.3707 Neighbor list builds = 630 Dangerous builds = 602 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851194 -235.19501 -235.19501 -278.69211 -219.21787 -243.53344 -373.32502 -235.19501 0 1851200 -235.19539 -235.19539 -31.067057 -11.203022 -12.633643 -69.364507 -235.19539 0 1851300 -235.19694 -235.19694 0.12486714 2.1900243 2.943882 -4.7593048 -235.19694 0 1851400 -235.19697 -235.19697 -3.1087158 -1.5178004 -3.92272 -3.8856269 -235.19697 0 1851500 -235.19697 -235.19697 0.17464623 0.087517739 0.28676647 0.14965448 -235.19697 0 1851600 -235.19697 -235.19697 0.0022225223 0.01295914 0.0054360662 -0.011727639 -235.19697 0 1851700 -235.19697 -235.19697 -0.020020083 -0.017340405 -0.024824686 -0.017895159 -235.19697 0 1851800 -235.19697 -235.19697 -0.00021878137 -2.976149e-06 -0.00046646373 -0.00018690424 -235.19697 0 1851882 -235.19697 -235.19697 -0.00019569337 -0.00022339449 -0.000160634 -0.00020305163 -235.19697 0 Loop time of 0.286127 on 1 procs for 688 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195006451 -235.196974549 -235.196974549 Force two-norm initial, final = 1.07214 7.36005e-07 Force max component initial, final = 0.802936 4.80302e-07 Final line search alpha, max atom move = 1 4.80302e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19123 | 0.19123 | 0.19123 | 0.0 | 66.84 Neigh | 0.042396 | 0.042396 | 0.042396 | 0.0 | 14.82 Comm | 0.014378 | 0.014378 | 0.014378 | 0.0 | 5.03 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.20 Other | | 0.03742 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8411 ave 8411 max 8411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8411 Ave neighs/atom = 72.5086 Neighbor list builds = 200 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851882 -235.19222 -235.19222 -280.26648 -209.47583 -247.52814 -383.79548 -235.19222 0 1851900 -235.19296 -235.19296 -47.965779 -46.001969 -45.987746 -51.907624 -235.19296 0 1852000 -235.19386 -235.19386 -7.938022 -18.785287 -20.00876 14.979982 -235.19386 0 1852100 -235.19412 -235.19412 9.8620522 13.264921 13.760067 2.5611689 -235.19412 0 1852200 -235.19423 -235.19423 -8.3448195 -7.6437361 -7.6371823 -9.7535401 -235.19423 0 1852300 -235.19441 -235.19441 -0.1660817 -1.3691726 -1.5249744 2.3959019 -235.19441 0 1852400 -235.19451 -235.19451 -4.5592969 -3.3632985 -5.581722 -4.7328703 -235.19451 0 1852500 -235.19452 -235.19452 -0.33116971 -0.070513611 -0.66215166 -0.26084386 -235.19452 0 1852600 -235.19452 -235.19452 0.036791046 -0.024737735 0.10072266 0.034388208 -235.19452 0 1852700 -235.19452 -235.19452 0.04070988 0.0011173135 0.011303902 0.10970842 -235.19452 0 1852800 -235.19452 -235.19452 0.036079198 0.079613137 0.014243064 0.014381391 -235.19452 0 1852900 -235.19452 -235.19452 0.11447468 0.073020132 0.12285115 0.14755275 -235.19452 0 1853000 -235.19452 -235.19452 -0.0057219615 -0.0060956421 -0.0050256728 -0.0060445695 -235.19452 0 1853080 -235.19452 -235.19452 -0.00037802442 8.6364648e-05 -0.00083001855 -0.00039041936 -235.19452 0 Loop time of 0.583418 on 1 procs for 1198 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192223943 -235.194519518 -235.194519518 Force two-norm initial, final = 1.08427 2.01537e-06 Force max component initial, final = 0.825165 1.78412e-06 Final line search alpha, max atom move = 1 1.78412e-06 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30197 | 0.30197 | 0.30197 | 0.0 | 51.76 Neigh | 0.18855 | 0.18855 | 0.18855 | 0.0 | 32.32 Comm | 0.033405 | 0.033405 | 0.033405 | 0.0 | 5.73 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.17 Other | | 0.05834 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 873 Dangerous builds = 832 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853080 -235.19097 -235.19097 -258.17742 -175.78529 -231.09493 -367.65205 -235.19097 0 1853100 -235.19168 -235.19168 31.318029 39.608914 41.574643 12.770529 -235.19168 0 1853200 -235.19265 -235.19265 -22.501565 -20.150956 -20.005808 -27.347931 -235.19265 0 1853300 -235.19297 -235.19297 -6.0187125 -13.15798 -14.627439 9.7292817 -235.19297 0 1853400 -235.1931 -235.1931 6.8452877 9.3155952 9.9353398 1.2849281 -235.1931 0 1853500 -235.1934 -235.1934 -1.5696951 9.9175018 -0.38090769 -14.245679 -235.1934 0 1853600 -235.19345 -235.19345 -2.0405989 -0.78234706 -2.617464 -2.7219857 -235.19345 0 1853700 -235.19345 -235.19345 0.20406404 0.19084589 0.17348203 0.24786421 -235.19345 0 1853800 -235.19345 -235.19345 -0.10872688 0.67316942 -0.46392074 -0.53542933 -235.19345 0 1853900 -235.19345 -235.19345 -0.0093409478 -0.0097294697 -0.011237117 -0.0070562565 -235.19345 0 1854000 -235.19345 -235.19345 -0.010014719 -0.014345276 -0.0097591223 -0.0059397582 -235.19345 0 1854100 -235.19345 -235.19345 -0.0050428671 -0.010279223 -0.0026396252 -0.0022097533 -235.19345 0 1854200 -235.19345 -235.19345 0.00019780874 0.00026639334 -0.00016385329 0.00049088619 -235.19345 0 1854266 -235.19345 -235.19345 -2.0328931e-06 -1.0077976e-06 -2.2017999e-06 -2.8890819e-06 -235.19345 0 Loop time of 0.702089 on 1 procs for 1186 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.190972351 -235.193450108 -235.193450108 Force two-norm initial, final = 1.01092 1.27567e-08 Force max component initial, final = 0.790164 6.20932e-09 Final line search alpha, max atom move = 0.5 3.10466e-09 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42345 | 0.42345 | 0.42345 | 0.0 | 60.31 Neigh | 0.16011 | 0.16011 | 0.16011 | 0.0 | 22.80 Comm | 0.043473 | 0.043473 | 0.043473 | 0.0 | 6.19 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.03 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.14 Other | | 0.07382 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 755 Dangerous builds = 681 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854266 -235.19527 -235.19527 -276.82992 -164.73883 -224.8122 -440.93872 -235.19527 0 1854300 -235.19729 -235.19729 -28.198181 -58.468186 -66.658579 40.532222 -235.19729 0 1854400 -235.20002 -235.20002 30.075064 39.898044 43.275813 7.0513347 -235.20002 0 1854500 -235.20122 -235.20122 -29.309021 -26.582318 -26.512749 -34.831997 -235.20122 0 1854600 -235.20181 -235.20181 -8.9081252 -18.585362 -20.81419 12.675176 -235.20181 0 1854700 -235.20303 -235.20303 -1.8426233 -0.443689 -0.32072821 -4.7634527 -235.20303 0 1854800 -235.20319 -235.20319 -7.6644579 -19.657726 -13.985381 10.649734 -235.20319 0 1854900 -235.20321 -235.20321 0.29698671 0.26784729 0.40139238 0.22172044 -235.20321 0 1855000 -235.20321 -235.20321 0.13243344 0.23773682 0.1691133 -0.0095497977 -235.20321 0 1855100 -235.20938 -235.20938 -69.571617 -39.823897 -81.760175 -87.13078 -235.20938 0 1855200 -235.20969 -235.20969 -10.030425 -11.115255 -11.770934 -7.2050866 -235.20969 0 1855300 -235.20983 -235.20983 -2.1941694 0.79711031 2.2674648 -9.6470833 -235.20983 0 1855400 -235.20994 -235.20994 14.703241 10.692457 8.879593 24.537672 -235.20994 0 1855500 -235.21003 -235.21003 -9.6877962 -11.559103 -12.626964 -4.877322 -235.21003 0 1855600 -235.21009 -235.21009 -1.5186429 0.55242837 1.5930146 -6.7013717 -235.21009 0 1855700 -235.21014 -235.21014 9.154979 7.1478078 6.2499351 14.067194 -235.21014 0 1855800 -235.21043 -235.21043 0.25463564 2.3035142 3.2155658 -4.7551731 -235.21043 0 1855900 -235.21054 -235.21054 -0.29766648 -0.072134738 -0.14910426 -0.67176044 -235.21054 0 1856000 -235.21062 -235.21062 -2.7423473 -2.2774499 -3.9602171 -1.9893748 -235.21062 0 1856100 -235.21063 -235.21063 -0.38411935 -0.71500751 -0.21791608 -0.21943445 -235.21063 0 1856200 -235.21063 -235.21063 0.18064361 0.39551707 -0.039940313 0.18635407 -235.21063 0 1856300 -235.21063 -235.21063 -0.00046600591 0.0018471931 -0.0035712838 0.00032607293 -235.21063 0 1856400 -235.21063 -235.21063 -0.00012751387 -0.00013107249 -0.00012761744 -0.00012385167 -235.21063 0 1856414 -235.21063 -235.21063 0.00037100364 0.00044414143 0.00031265412 0.00035621537 -235.21063 0 Loop time of 1.32387 on 1 procs for 2148 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195266858 -235.210633065 -235.210633065 Force two-norm initial, final = 1.12884 1.39677e-06 Force max component initial, final = 0.947319 9.54371e-07 Final line search alpha, max atom move = 1 9.54371e-07 Iterations, force evaluations = 2148 4294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62057 | 0.62057 | 0.62057 | 0.0 | 46.88 Neigh | 0.48576 | 0.48576 | 0.48576 | 0.0 | 36.69 Comm | 0.090406 | 0.090406 | 0.090406 | 0.0 | 6.83 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.03 Modify | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 0.15 Other | | 0.1248 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8300 ave 8300 max 8300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8300 Ave neighs/atom = 71.5517 Neighbor list builds = 2116 Dangerous builds = 1846 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856414 -235.23493 -235.23493 -246.79856 -141.31559 -193.58063 -405.49946 -235.23493 0 1856500 -235.23808 -235.23808 34.378607 31.71177 30.709452 40.7146 -235.23808 0 1856600 -235.2428 -235.2428 0.49155717 6.0686095 9.3267443 -13.920682 -235.2428 0 1856700 -235.24662 -235.24662 -5.9571284 -12.378866 -15.307096 9.8145765 -235.24662 0 1856800 -235.24704 -235.24704 -12.86761 -11.109961 -10.53473 -16.958141 -235.24704 0 1856900 -235.24715 -235.24715 -3.162648 -5.5185428 -6.6182568 2.6488555 -235.24715 0 1857000 -235.24721 -235.24721 5.1247177 6.0407548 6.5370089 2.7963895 -235.24721 0 1857100 -235.24726 -235.24726 -7.4427048 -6.7799637 -6.6160882 -8.9320625 -235.24726 0 1857200 -235.2479 -235.2479 -1.3902771 -13.376993 -2.5649533 11.771115 -235.2479 0 1857300 -235.24802 -235.24802 -4.3040644 -6.4904647 -4.4533815 -1.968347 -235.24802 0 1857400 -235.24803 -235.24803 -0.1582171 -0.85899073 0.019951064 0.36438837 -235.24803 0 1857500 -235.24803 -235.24803 -0.098125807 -0.015025288 -0.19459148 -0.084760652 -235.24803 0 1857600 -235.24803 -235.24803 -0.026665145 0.04798294 -0.039270979 -0.088707396 -235.24803 0 1857700 -235.24803 -235.24803 0.0016887907 0.0025948208 -0.0038435027 0.0063150539 -235.24803 0 1857800 -235.24803 -235.24803 0.0017669492 0.0017270272 0.003865882 -0.00029206163 -235.24803 0 1857900 -235.24803 -235.24803 0.00042368324 -0.0014611373 -0.0017614963 0.0044936833 -235.24803 0 1857924 -235.24803 -235.24803 0.005046364 0.0053121933 0.0056392337 0.004187665 -235.24803 0 Loop time of 0.876761 on 1 procs for 1510 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.234927944 -235.248028243 -235.248028243 Force two-norm initial, final = 1.01926 1.90741e-05 Force max component initial, final = 0.870874 1.20913e-05 Final line search alpha, max atom move = 1 1.20913e-05 Iterations, force evaluations = 1510 3019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46013 | 0.46013 | 0.46013 | 0.0 | 52.48 Neigh | 0.28294 | 0.28294 | 0.28294 | 0.0 | 32.27 Comm | 0.050205 | 0.050205 | 0.050205 | 0.0 | 5.73 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.03 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.15 Other | | 0.08187 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 1326 Dangerous builds = 1158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857924 -235.30369 -235.30369 -200.82558 -56.367885 -127.74081 -418.36804 -235.30369 0 1858000 -235.30802 -235.30802 59.376116 50.55812 46.085262 81.484966 -235.30802 0 1858100 -235.30893 -235.30893 -13.962883 -15.21791 -16.612554 -10.058186 -235.30893 0 1858200 -235.30912 -235.30912 -2.3559115 0.85328281 3.3586587 -11.279676 -235.30912 0 1858300 -235.30941 -235.30941 -0.79821297 -0.17021845 0.27895167 -2.5033721 -235.30941 0 1858400 -235.30958 -235.30958 -2.3095109 3.1172499 -1.2437929 -8.8019897 -235.30958 0 1858500 -235.30959 -235.30959 0.16985702 0.42164193 0.37229045 -0.28436133 -235.30959 0 1858600 -235.30959 -235.30959 0.11293612 -0.002493073 0.32810709 0.013194347 -235.30959 0 1858700 -235.30959 -235.30959 0.014697824 0.015827053 -0.02132877 0.049595188 -235.30959 0 1858800 -235.30959 -235.30959 -0.02007812 -0.023658335 -0.016658322 -0.019917701 -235.30959 0 1858900 -235.30959 -235.30959 -0.00015696433 -0.00017738209 -9.9824067e-05 -0.00019368682 -235.30959 0 1859000 -235.30959 -235.30959 9.5386788e-07 8.3978733e-07 1.0597497e-06 9.6206665e-07 -235.30959 0 1859061 -235.30959 -235.30959 -4.7402935e-09 -5.2231624e-09 -4.8135299e-09 -4.1841882e-09 -235.30959 0 Loop time of 0.526296 on 1 procs for 1137 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.303690927 -235.309590444 -235.309590444 Force two-norm initial, final = 0.959998 1.87203e-11 Force max component initial, final = 0.897595 1.11964e-11 Final line search alpha, max atom move = 1 1.11964e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29131 | 0.29131 | 0.29131 | 0.0 | 55.35 Neigh | 0.14773 | 0.14773 | 0.14773 | 0.0 | 28.07 Comm | 0.029795 | 0.029795 | 0.029795 | 0.0 | 5.66 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.04 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.18 Other | | 0.05634 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 696 Dangerous builds = 603 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859061 -235.36394 -235.36394 -130.2591 -34.551889 -61.332354 -294.89306 -235.36394 0 1859100 -235.36554 -235.36554 -13.786427 -30.926297 -47.142326 36.709341 -235.36554 0 1859200 -235.36631 -235.36631 6.2139937 8.2224807 10.447751 -0.028250445 -235.36631 0 1859300 -235.36646 -235.36646 -5.9300992 -6.0398638 -6.3495727 -5.4008613 -235.36646 0 1859400 -235.36662 -235.36662 -2.9227322 -2.1181397 -4.225221 -2.424836 -235.36662 0 1859500 -235.36664 -235.36664 -0.50095305 -0.27372615 -0.75457162 -0.47456137 -235.36664 0 1859600 -235.36664 -235.36664 0.050412116 0.21390425 0.010958425 -0.07362633 -235.36664 0 1859700 -235.36664 -235.36664 0.051921959 0.071597744 0.049787658 0.034380476 -235.36664 0 1859800 -235.36664 -235.36664 0.011528571 0.01392046 0.034435042 -0.013769788 -235.36664 0 1859900 -235.36664 -235.36664 -0.0082162729 -0.017921952 -0.021246554 0.014519687 -235.36664 0 1860000 -235.36664 -235.36664 -0.010509539 -0.011081753 -0.014132042 -0.006314822 -235.36664 0 1860100 -235.36664 -235.36664 -0.010470393 -0.010509412 -0.012972265 -0.0079295022 -235.36664 0 1860200 -235.36664 -235.36664 0.00053757415 0.0010440735 0.00098718593 -0.00041853695 -235.36664 0 1860221 -235.36664 -235.36664 8.1217444e-05 1.3797609e-05 -3.1248316e-05 0.00026110304 -235.36664 0 Loop time of 0.593795 on 1 procs for 1160 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.363941677 -235.366640309 -235.366640309 Force two-norm initial, final = 0.660226 8.5107e-07 Force max component initial, final = 0.632441 5.60197e-07 Final line search alpha, max atom move = 1 5.60197e-07 Iterations, force evaluations = 1160 2319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33219 | 0.33219 | 0.33219 | 0.0 | 55.94 Neigh | 0.13522 | 0.13522 | 0.13522 | 0.0 | 22.77 Comm | 0.051172 | 0.051172 | 0.051172 | 0.0 | 8.62 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.18 Other | | 0.07396 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 527 Dangerous builds = 469 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860221 -235.4087 -235.4087 -121.78744 -77.035859 -41.411173 -246.9153 -235.4087 0 1860300 -235.41021 -235.41021 13.993634 17.731514 21.452563 2.7968231 -235.41021 0 1860400 -235.41044 -235.41044 -6.5698173 -6.0789453 -5.8013071 -7.8291995 -235.41044 0 1860500 -235.41064 -235.41064 -2.5391135 -4.5487212 1.4218995 -4.4905187 -235.41064 0 1860600 -235.41065 -235.41065 -0.3255304 -0.083320713 -0.1574684 -0.73580209 -235.41065 0 1860700 -235.41065 -235.41065 -0.24485789 -0.29673368 -0.1186281 -0.31921189 -235.41065 0 1860800 -235.41065 -235.41065 -0.016746479 -0.070314577 0.021317916 -0.0012427756 -235.41065 0 1860900 -235.41065 -235.41065 -0.041587142 -0.075085139 -0.072147094 0.022470808 -235.41065 0 1861000 -235.41065 -235.41065 0.0014110584 0.0010745653 -0.00028021951 0.0034388295 -235.41065 0 1861100 -235.41065 -235.41065 -8.35984e-05 -0.00034129906 -0.0003749572 0.00046546107 -235.41065 0 1861200 -235.41065 -235.41065 -9.6000958e-07 -4.5925426e-06 2.7050743e-07 1.4420065e-06 -235.41065 0 1861300 -235.41065 -235.41065 2.6643023e-06 2.6353751e-06 2.6485819e-06 2.70895e-06 -235.41065 0 1861324 -235.41065 -235.41065 4.649854e-08 5.5637103e-08 4.9734423e-08 3.4124094e-08 -235.41065 0 Loop time of 0.509105 on 1 procs for 1103 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.40869772 -235.410649438 -235.410649438 Force two-norm initial, final = 0.569546 2.04961e-10 Force max component initial, final = 0.52943 1.19266e-10 Final line search alpha, max atom move = 1 1.19266e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31452 | 0.31452 | 0.31452 | 0.0 | 61.78 Neigh | 0.096887 | 0.096887 | 0.096887 | 0.0 | 19.03 Comm | 0.024589 | 0.024589 | 0.024589 | 0.0 | 4.83 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.18 Other | | 0.07203 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 446 Dangerous builds = 402 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861324 -235.43998 -235.43998 -87.655323 -69.400198 -3.0180222 -190.54775 -235.43998 0 1861400 -235.4412 -235.4412 22.130523 17.873754 15.479396 33.038419 -235.4412 0 1861500 -235.44146 -235.44146 -7.7182962 -9.9462064 -11.598733 -1.6099497 -235.44146 0 1861600 -235.44153 -235.44153 -44.927526 -49.39482 -53.283263 -32.104495 -235.44153 0 1861700 -235.44162 -235.44162 0.15972778 -0.59017485 -1.0431593 2.1125175 -235.44162 0 1861800 -235.44163 -235.44163 -0.056266571 -0.11253893 -0.018443599 -0.037817183 -235.44163 0 1861900 -235.44163 -235.44163 0.018279743 0.034104885 -0.077404927 0.09813927 -235.44163 0 1862000 -235.44163 -235.44163 0.067231433 0.053244063 0.065319578 0.083130658 -235.44163 0 1862100 -235.44163 -235.44163 0.0037127867 0.009611179 0.012757979 -0.011230798 -235.44163 0 1862108 -235.44163 -235.44163 -0.0012387732 0.00028119915 0.00055608991 -0.0045536085 -235.44163 0 Loop time of 0.401994 on 1 procs for 784 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.439976868 -235.441630732 -235.441630732 Force two-norm initial, final = 0.442706 1.14453e-05 Force max component initial, final = 0.408482 9.76498e-06 Final line search alpha, max atom move = 1 9.76498e-06 Iterations, force evaluations = 784 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20821 | 0.20821 | 0.20821 | 0.0 | 51.79 Neigh | 0.12847 | 0.12847 | 0.12847 | 0.0 | 31.96 Comm | 0.023441 | 0.023441 | 0.023441 | 0.0 | 5.83 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.17 Other | | 0.04103 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 567 Dangerous builds = 520 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862108 -235.45989 -235.45989 -68.03437 -57.011726 11.665485 -158.75687 -235.45989 0 1862200 -235.46166 -235.46166 1.0483652 0.87581902 1.427155 0.84212152 -235.46166 0 1862300 -235.46167 -235.46167 0.059371351 -0.15728722 0.21077257 0.1246287 -235.46167 0 1862400 -235.46167 -235.46167 0.064402043 -0.070566956 0.19579079 0.067982298 -235.46167 0 1862500 -235.46167 -235.46167 -0.023385161 -0.13661599 0.03276026 0.033700243 -235.46167 0 1862600 -235.46167 -235.46167 -0.050388593 -0.069535097 -0.03781935 -0.043811333 -235.46167 0 1862700 -235.46167 -235.46167 -0.012649007 -0.021167936 -0.0032306486 -0.013548436 -235.46167 0 1862800 -235.46167 -235.46167 -0.0055228782 -0.002692615 -0.0093680891 -0.0045079306 -235.46167 0 1862852 -235.46167 -235.46167 -8.3887837e-05 6.2905946e-05 -5.1720336e-05 -0.00026284912 -235.46167 0 Loop time of 0.298695 on 1 procs for 744 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.459891215 -235.461669004 -235.461669004 Force two-norm initial, final = 0.370944 2.30362e-06 Force max component initial, final = 0.340282 5.63636e-07 Final line search alpha, max atom move = 0.5 2.81818e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22393 | 0.22393 | 0.22393 | 0.0 | 74.97 Neigh | 0.025402 | 0.025402 | 0.025402 | 0.0 | 8.50 Comm | 0.012646 | 0.012646 | 0.012646 | 0.0 | 4.23 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.20 Other | | 0.03602 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 116 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 : 1862852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862852 -235.47193 -235.47193 -51.829798 -43.546633 16.690602 -128.63336 -235.47193 0 1862900 -235.47372 -235.47372 -0.46085319 -0.89250196 -1.2657657 0.7757081 -235.47372 0 1863000 -235.47379 -235.47379 0.2738881 -0.0092667985 0.59637989 0.23455121 -235.47379 0 1863100 -235.47379 -235.47379 0.30789341 0.023913423 0.36804061 0.5317262 -235.47379 0 1863200 -235.47379 -235.47379 0.072266157 0.087443015 0.098121048 0.031234409 -235.47379 0 1863300 -235.47379 -235.47379 -2.3187152e-07 4.6289428e-06 5.5474653e-06 -1.0872023e-05 -235.47379 0 1863324 -235.47379 -235.47379 -1.4358188e-05 -1.2324255e-05 -1.3232491e-05 -1.7517817e-05 -235.47379 0 Loop time of 0.16221 on 1 procs for 472 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 = -235.471925159 -235.473787747 -235.473787747 Force two-norm initial, final = 0.301667 5.74618e-08 Force max component initial, final = 0.275683 3.75616e-08 Final line search alpha, max atom move = 1 3.75616e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11216 | 0.11216 | 0.11216 | 0.0 | 69.15 Neigh | 0.021106 | 0.021106 | 0.021106 | 0.0 | 13.01 Comm | 0.0079114 | 0.0079114 | 0.0079114 | 0.0 | 4.88 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.05 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.23 Other | | 0.02058 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 112 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 : 1863324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863324 -235.47821 -235.47821 -26.559826 -30.50903 20.615442 -69.785891 -235.47821 0 1863400 -235.47887 -235.47887 -0.4508492 -0.47601612 -0.76411462 -0.11241687 -235.47887 0 1863500 -235.47888 -235.47888 -0.0055342171 -0.060232831 -0.030700523 0.074330702 -235.47888 0 1863600 -235.47888 -235.47888 0.0020999625 0.017179142 -0.0048509106 -0.0060283437 -235.47888 0 1863680 -235.47888 -235.47888 -2.8714442e-06 -2.9323851e-06 -7.5667691e-06 1.8848217e-06 -235.47888 0 Loop time of 0.12915 on 1 procs for 356 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.478205249 -235.478881358 -235.478881358 Force two-norm initial, final = 0.174019 4.48591e-07 Force max component initial, final = 0.149545 8.06283e-08 Final line search alpha, max atom move = 0.5 4.03141e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090117 | 0.090117 | 0.090117 | 0.0 | 69.78 Neigh | 0.015364 | 0.015364 | 0.015364 | 0.0 | 11.90 Comm | 0.0062931 | 0.0062931 | 0.0062931 | 0.0 | 4.87 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.04 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.24 Other | | 0.01702 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 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 : 1863680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863680 -235.47712 -235.47712 11.773952 -17.538491 24.380065 28.480282 -235.47712 0 1863700 -235.47721 -235.47721 -2.8517798 -2.8350419 -6.3106169 0.59031935 -235.47721 0 1863800 -235.47722 -235.47722 -0.1930537 0.068523535 -0.38989657 -0.25778808 -235.47722 0 1863900 -235.47722 -235.47722 -0.0075458042 0.0066715626 -0.0089562561 -0.020352719 -235.47722 0 1864000 -235.47722 -235.47722 -0.027469141 -0.033420673 0.0042812897 -0.053268041 -235.47722 0 1864100 -235.47722 -235.47722 0.00013364814 0.0016893204 -0.0022317087 0.00094333272 -235.47722 0 1864200 -235.47722 -235.47722 0.0013286883 0.0011517222 0.0012244153 0.0016099273 -235.47722 0 1864300 -235.47722 -235.47722 -5.2906299e-05 -8.2104474e-05 -8.5166658e-05 8.5522339e-06 -235.47722 0 1864384 -235.47722 -235.47722 6.8613717e-07 -7.6906619e-07 -5.7148221e-07 3.3989599e-06 -235.47722 0 Loop time of 0.21705 on 1 procs for 704 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.477123244 -235.477221108 -235.477221108 Force two-norm initial, final = 0.0901512 1.81266e-08 Force max component initial, final = 0.0610265 7.28248e-09 Final line search alpha, max atom move = 0.5 3.64124e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17087 | 0.17087 | 0.17087 | 0.0 | 78.73 Neigh | 0.0041385 | 0.0041385 | 0.0041385 | 0.0 | 1.91 Comm | 0.0095654 | 0.0095654 | 0.0095654 | 0.0 | 4.41 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.05 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.25 Other | | 0.03182 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 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 : 1864384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864384 -235.47173 -235.47173 9.9291963 -31.63668 7.732561 53.691708 -235.47173 0 1864400 -235.47206 -235.47206 43.767543 50.322175 50.235116 30.745338 -235.47206 0 1864500 -235.47215 -235.47215 -0.89587869 -0.93891922 -0.87242553 -0.87629131 -235.47215 0 1864600 -235.47215 -235.47215 0.3324157 0.37867028 0.14717147 0.47140536 -235.47215 0 1864651 -235.47215 -235.47215 -0.0030027755 0.0022313932 -0.0094718169 -0.0017679029 -235.47215 0 Loop time of 0.108644 on 1 procs for 267 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471731101 -235.472153219 -235.472153219 Force two-norm initial, final = 0.140274 2.51573e-05 Force max component initial, final = 0.115052 2.02968e-05 Final line search alpha, max atom move = 1 2.02968e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081178 | 0.081178 | 0.081178 | 0.0 | 74.72 Neigh | 0.01056 | 0.01056 | 0.01056 | 0.0 | 9.72 Comm | 0.0045063 | 0.0045063 | 0.0045063 | 0.0 | 4.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.21 Other | | 0.01212 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 52 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 : 1864651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864651 -235.46246 -235.46246 -30.004266 -81.018667 -11.56222 2.568089 -235.46246 0 1864700 -235.46255 -235.46255 8.4624133 3.5991501 5.1596257 16.628464 -235.46255 0 1864800 -235.46258 -235.46258 -0.35683614 -0.46914924 -0.17434462 -0.42701457 -235.46258 0 1864900 -235.46258 -235.46258 -0.051100338 -0.039668827 -0.052299002 -0.061333184 -235.46258 0 1865000 -235.46258 -235.46258 0.00048516931 -0.009793974 0.011907923 -0.00065844059 -235.46258 0 1865100 -235.46258 -235.46258 -0.0010277694 0.0017898757 3.3660228e-05 -0.0049068441 -235.46258 0 1865200 -235.46258 -235.46258 -0.0015028849 -0.0017478793 -0.00065834654 -0.0021024288 -235.46258 0 1865300 -235.46258 -235.46258 -9.3540274e-05 -0.00010735591 -6.6053366e-05 -0.00010721155 -235.46258 0 1865400 -235.46258 -235.46258 9.6056194e-06 -1.4853812e-05 -1.2135273e-05 5.5805943e-05 -235.46258 0 1865471 -235.46258 -235.46258 -1.0930753e-05 -3.1318325e-06 -4.7775247e-06 -2.4882902e-05 -235.46258 0 Loop time of 0.321867 on 1 procs for 820 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.462455071 -235.462584093 -235.462584093 Force two-norm initial, final = 0.176877 5.68837e-08 Force max component initial, final = 0.17361 5.33071e-08 Final line search alpha, max atom move = 1 5.33071e-08 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20763 | 0.20763 | 0.20763 | 0.0 | 64.51 Neigh | 0.059675 | 0.059675 | 0.059675 | 0.0 | 18.54 Comm | 0.014702 | 0.014702 | 0.014702 | 0.0 | 4.57 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.04 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.21 Other | | 0.03903 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 184 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865471 -235.46474 -235.46474 -12.604492 -2.9918754 -7.6787535 -27.142846 -235.46474 0 1865500 -235.46476 -235.46476 -4.2994562 -3.7286574 -3.8858763 -5.283835 -235.46476 0 1865600 -235.46478 -235.46478 -0.07146591 0.046549305 -0.047739702 -0.21320733 -235.46478 0 1865700 -235.46478 -235.46478 0.011400185 0.011284547 0.012321743 0.010594264 -235.46478 0 1865800 -235.46478 -235.46478 8.8318458e-05 0.0051363007 -0.0068615765 0.0019902312 -235.46478 0 1865900 -235.46478 -235.46478 -1.3873847e-05 2.342863e-05 1.4006141e-05 -7.9056312e-05 -235.46478 0 1866000 -235.46478 -235.46478 -1.9206406e-06 -2.5238181e-06 6.4918242e-06 -9.7299279e-06 -235.46478 0 1866100 -235.46478 -235.46478 -2.0203632e-08 2.0862522e-09 -2.1435822e-07 1.5166107e-07 -235.46478 0 1866139 -235.46478 -235.46478 3.9056395e-08 2.5483107e-08 4.2349154e-08 4.9336923e-08 -235.46478 0 Loop time of 0.264429 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464740068 -235.464784491 -235.464784491 Force two-norm initial, final = 0.0622759 1.49856e-10 Force max component initial, final = 0.0581578 1.05718e-10 Final line search alpha, max atom move = 1 1.05718e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19054 | 0.19054 | 0.19054 | 0.0 | 72.06 Neigh | 0.023145 | 0.023145 | 0.023145 | 0.0 | 8.75 Comm | 0.01249 | 0.01249 | 0.01249 | 0.0 | 4.72 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.06 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.23 Other | | 0.0375 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 110 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 : 1866139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866139 -235.44791 -235.44791 -68.669276 -134.80181 -27.308317 -43.897705 -235.44791 0 1866200 -235.44803 -235.44803 0.48308416 0.78602436 0.28277302 0.3804551 -235.44803 0 1866300 -235.44803 -235.44803 -0.027227741 -0.021060728 0.063326783 -0.12394928 -235.44803 0 1866400 -235.44803 -235.44803 -0.0066293129 0.0076995124 -0.014328026 -0.013259426 -235.44803 0 1866413 -235.44803 -235.44803 0.026409144 0.036087546 0.023092725 0.020047161 -235.44803 0 Loop time of 0.097434 on 1 procs for 274 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.447913855 -235.448034496 -235.448034496 Force two-norm initial, final = 0.309542 0.000104139 Force max component initial, final = 0.288828 7.73543e-05 Final line search alpha, max atom move = 1 7.73543e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070662 | 0.070662 | 0.070662 | 0.0 | 72.52 Neigh | 0.0082946 | 0.0082946 | 0.0082946 | 0.0 | 8.51 Comm | 0.0047171 | 0.0047171 | 0.0047171 | 0.0 | 4.84 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.05 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.26 Other | | 0.01345 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866413 -235.422 -235.422 -89.333897 -164.44556 -41.516246 -62.039886 -235.422 0 1866500 -235.42217 -235.42217 0.15085871 -0.045960669 0.045115669 0.45342113 -235.42217 0 1866600 -235.42217 -235.42217 -0.019086725 -0.44148415 0.11692086 0.26730312 -235.42217 0 1866700 -235.42217 -235.42217 -0.083663574 -0.081100178 -0.24833923 0.078448684 -235.42217 0 1866800 -235.42217 -235.42217 2.5011718e-05 -0.0011668158 -0.0010168655 0.0022587165 -235.42217 0 1866900 -235.42217 -235.42217 -0.00010878708 0.0012898316 -0.00067952222 -0.00093667057 -235.42217 0 1867000 -235.42217 -235.42217 -1.5060649e-08 1.1249073e-05 -4.3481528e-06 -6.9461022e-06 -235.42217 0 1867100 -235.42217 -235.42217 7.2517101e-07 8.095788e-07 -4.9113432e-07 1.8570686e-06 -235.42217 0 1867145 -235.42217 -235.42217 9.1406327e-10 -5.8624459e-09 4.9289012e-09 3.6757345e-09 -235.42217 0 Loop time of 0.252864 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 = -235.42200211 -235.422174623 -235.422174623 Force two-norm initial, final = 0.387079 3.55848e-11 Force max component initial, final = 0.352286 1.50229e-11 Final line search alpha, max atom move = 1 1.50229e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19395 | 0.19395 | 0.19395 | 0.0 | 76.70 Neigh | 0.0095491 | 0.0095491 | 0.0095491 | 0.0 | 3.78 Comm | 0.011506 | 0.011506 | 0.011506 | 0.0 | 4.55 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.05 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.25 Other | | 0.03709 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1867145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867145 -235.38914 -235.38914 -76.71006 -143.67922 -50.122746 -36.328212 -235.38914 0 1867200 -235.38931 -235.38931 -1.511438 -2.2768776 3.1495053 -5.4069418 -235.38931 0 1867300 -235.38932 -235.38932 0.09039096 0.1986072 -0.021115954 0.093681638 -235.38932 0 1867400 -235.38932 -235.38932 0.10355658 0.036202471 0.04386 0.23060725 -235.38932 0 1867500 -235.38932 -235.38932 0.022669557 0.012504671 0.025899584 0.029604415 -235.38932 0 1867600 -235.38932 -235.38932 0.0020458112 0.0044276353 -0.0019679935 0.0036777917 -235.38932 0 1867700 -235.38932 -235.38932 -0.0004322717 0.00076546272 -0.0051449773 0.0030826995 -235.38932 0 1867800 -235.38932 -235.38932 -0.00031677643 -0.00013445699 -0.00016722524 -0.00064864707 -235.38932 0 1867900 -235.38932 -235.38932 1.0349984e-05 5.8799101e-06 8.7255818e-06 1.644446e-05 -235.38932 0 Loop time of 0.2798 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.389139011 -235.389317502 -235.389317502 Force two-norm initial, final = 0.335935 4.78329e-08 Force max component initial, final = 0.307737 3.52086e-08 Final line search alpha, max atom move = 1 3.52086e-08 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21849 | 0.21849 | 0.21849 | 0.0 | 78.09 Neigh | 0.0058639 | 0.0058639 | 0.0058639 | 0.0 | 2.10 Comm | 0.012394 | 0.012394 | 0.012394 | 0.0 | 4.43 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.26 Other | | 0.04223 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1867900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867900 -235.35592 -235.35592 -21.948279 -56.420195 -45.676838 36.252196 -235.35592 0 1868000 -235.35653 -235.35653 -1.651013 -2.1763485 -2.9978786 0.22118803 -235.35653 0 1868100 -235.35653 -235.35653 0.038247339 0.092448805 0.11975058 -0.097457369 -235.35653 0 1868200 -235.35653 -235.35653 0.054092617 0.071552865 0.025456972 0.065268013 -235.35653 0 1868300 -235.35653 -235.35653 -0.0023368765 -0.0023808536 -0.0025501857 -0.0020795902 -235.35653 0 1868400 -235.35653 -235.35653 -0.00071529634 -0.00054106132 -0.0006641003 -0.00094072741 -235.35653 0 1868446 -235.35653 -235.35653 -2.2786118e-05 -2.2556325e-05 -2.2727175e-05 -2.3074855e-05 -235.35653 0 Loop time of 0.208105 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 = -235.355923538 -235.356526959 -235.356526959 Force two-norm initial, final = 0.182883 1.25195e-07 Force max component initial, final = 0.120821 4.93987e-08 Final line search alpha, max atom move = 1 4.93987e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15031 | 0.15031 | 0.15031 | 0.0 | 72.23 Neigh | 0.018803 | 0.018803 | 0.018803 | 0.0 | 9.04 Comm | 0.0099418 | 0.0099418 | 0.0099418 | 0.0 | 4.78 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.24 Other | | 0.02847 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 94 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 : 1868446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868446 -235.33457 -235.33457 28.922436 41.895142 -48.47304 93.345205 -235.33457 0 1868500 -235.33621 -235.33621 -0.61071703 0.046151413 -1.0596114 -0.81869114 -235.33621 0 1868600 -235.33627 -235.33627 -5.517805 -1.0635692 -9.9578987 -5.5319471 -235.33627 0 1868700 -235.33627 -235.33627 -0.081366102 0.2312963 0.036428515 -0.51182313 -235.33627 0 1868800 -235.33627 -235.33627 -0.37485715 -0.41091736 -0.31960066 -0.39405341 -235.33627 0 1868900 -235.33627 -235.33627 0.0021776448 0.0070499759 0.0045738119 -0.0050908534 -235.33627 0 1869000 -235.33627 -235.33627 -0.00022640087 -0.0002819956 -0.00055950112 0.00016229412 -235.33627 0 1869015 -235.33627 -235.33627 0.00034845891 0.00045228921 0.00027283101 0.00032025652 -235.33627 0 Loop time of 0.243746 on 1 procs for 569 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334570404 -235.336273335 -235.336273335 Force two-norm initial, final = 0.254242 1.33662e-06 Force max component initial, final = 0.199886 9.67957e-07 Final line search alpha, max atom move = 1 9.67957e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17348 | 0.17348 | 0.17348 | 0.0 | 71.17 Neigh | 0.024658 | 0.024658 | 0.024658 | 0.0 | 10.12 Comm | 0.011518 | 0.011518 | 0.011518 | 0.0 | 4.73 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.05 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.23 Other | | 0.03342 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869015 -235.33766 -235.33766 -7.2402086 -11.68554 4.5637004 -14.598787 -235.33766 0 1869100 -235.33769 -235.33769 -0.32960112 -0.09774982 -0.93844704 0.04739351 -235.33769 0 1869200 -235.33769 -235.33769 -0.29830372 -0.12677391 -0.42296786 -0.3451694 -235.33769 0 1869300 -235.33769 -235.33769 -0.19417131 -0.17987812 -0.36240358 -0.040232214 -235.33769 0 1869400 -235.33769 -235.33769 -0.037347023 -0.050992516 -0.0015059593 -0.059542595 -235.33769 0 1869500 -235.33769 -235.33769 -0.02169605 -0.051105201 3.6815891e-05 -0.014019765 -235.33769 0 1869600 -235.33769 -235.33769 -0.013773659 -0.014136301 -0.010365699 -0.016818977 -235.33769 0 1869700 -235.33769 -235.33769 -0.017193025 -0.010514003 -0.032469702 -0.0085953704 -235.33769 0 1869800 -235.33769 -235.33769 0.0011080299 0.0067404487 -0.00055038466 -0.0028659743 -235.33769 0 1869900 -235.33769 -235.33769 0.00098683378 0.0015763317 0.00070902403 0.00067514562 -235.33769 0 1869997 -235.33769 -235.33769 -0.00053388242 -0.00065863792 -0.00043008781 -0.00051292155 -235.33769 0 Loop time of 0.320228 on 1 procs for 982 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 = -235.337657821 -235.337689099 -235.337689099 Force two-norm initial, final = 0.0423617 2.04383e-06 Force max component initial, final = 0.031267 1.41075e-06 Final line search alpha, max atom move = 1 1.41075e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25404 | 0.25404 | 0.25404 | 0.0 | 79.33 Neigh | 0.0040991 | 0.0040991 | 0.0040991 | 0.0 | 1.28 Comm | 0.013763 | 0.013763 | 0.013763 | 0.0 | 4.30 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.05 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.27 Other | | 0.04733 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1869997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869997 -235.35825 -235.35825 -45.043079 -64.218428 43.844954 -114.75576 -235.35825 0 1870000 -235.3584 -235.3584 -34.057858 -39.968632 -60.982493 -1.2224482 -235.3584 0 1870100 -235.36027 -235.36027 -5.4668899 -5.809925 -5.7406893 -4.8500554 -235.36027 0 1870200 -235.36028 -235.36028 0.25991161 0.24202968 0.37158505 0.16612012 -235.36028 0 1870300 -235.36028 -235.36028 -0.0040698132 0.011479936 -0.00097826569 -0.02271111 -235.36028 0 1870400 -235.36028 -235.36028 0.0011948605 -0.00094033107 -0.00071589053 0.0052408031 -235.36028 0 1870500 -235.36028 -235.36028 0.00018862136 0.0019427934 0.00057981165 -0.001956741 -235.36028 0 1870600 -235.36028 -235.36028 -7.4811289e-05 -0.00059134609 -3.4473465e-05 0.00040138568 -235.36028 0 1870628 -235.36028 -235.36028 4.7113124e-05 0.00014545315 5.0462485e-05 -5.4576265e-05 -235.36028 0 Loop time of 0.229894 on 1 procs for 631 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 = -235.358254116 -235.360275949 -235.360275949 Force two-norm initial, final = 0.310259 3.70208e-07 Force max component initial, final = 0.245771 3.11682e-07 Final line search alpha, max atom move = 1 3.11682e-07 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17042 | 0.17042 | 0.17042 | 0.0 | 74.13 Neigh | 0.016566 | 0.016566 | 0.016566 | 0.0 | 7.21 Comm | 0.010432 | 0.010432 | 0.010432 | 0.0 | 4.54 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.05 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.24 Other | | 0.03184 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870628 -235.39313 -235.39313 21.191624 55.835177 43.803102 -36.063407 -235.39313 0 1870700 -235.39367 -235.39367 0.56009671 -0.15207021 1.3958866 0.43647378 -235.39367 0 1870800 -235.39367 -235.39367 0.01246481 -0.0001751063 -0.0303735 0.067943038 -235.39367 0 1870900 -235.39367 -235.39367 0.034626835 -0.024399595 0.033521259 0.094758842 -235.39367 0 1871000 -235.39367 -235.39367 0.0078504863 0.014433231 0.038920183 -0.029801955 -235.39367 0 1871100 -235.39367 -235.39367 0.014138949 0.0072109787 0.021939958 0.013265909 -235.39367 0 1871119 -235.39367 -235.39367 -0.0043606967 -0.0056214837 -0.0045924749 -0.0028681315 -235.39367 0 Loop time of 0.356363 on 1 procs for 491 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.393132459 -235.393665691 -235.393665691 Force two-norm initial, final = 0.179338 1.83755e-05 Force max component initial, final = 0.119563 1.20373e-05 Final line search alpha, max atom move = 1 1.20373e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2466 | 0.2466 | 0.2466 | 0.0 | 69.20 Neigh | 0.023605 | 0.023605 | 0.023605 | 0.0 | 6.62 Comm | 0.0084636 | 0.0084636 | 0.0084636 | 0.0 | 2.38 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.13 Other | | 0.07713 | | | 21.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871119 -235.42576 -235.42576 80.861682 149.09593 50.341055 43.148056 -235.42576 0 1871200 -235.42593 -235.42593 0.20780842 0.45899969 0.1470077 0.01741788 -235.42593 0 1871300 -235.42593 -235.42593 0.0086083952 0.097209694 -0.019304955 -0.052079553 -235.42593 0 1871400 -235.42593 -235.42593 0.016006414 0.088162862 0.069095938 -0.10923956 -235.42593 0 1871500 -235.42593 -235.42593 0.01770603 0.031595305 0.023918087 -0.0023953009 -235.42593 0 1871579 -235.42593 -235.42593 0.00079161762 -0.0020646777 -0.0010286519 0.0054681825 -235.42593 0 Loop time of 0.320227 on 1 procs for 460 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.425761205 -235.425929762 -235.425929762 Force two-norm initial, final = 0.35004 1.27627e-05 Force max component initial, final = 0.319287 1.17142e-05 Final line search alpha, max atom move = 1 1.17142e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24243 | 0.24243 | 0.24243 | 0.0 | 75.70 Neigh | 0.016497 | 0.016497 | 0.016497 | 0.0 | 5.15 Comm | 0.0072899 | 0.0072899 | 0.0072899 | 0.0 | 2.28 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.12 Other | | 0.05358 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 1871579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871579 -235.45051 -235.45051 86.780955 161.57007 38.366229 60.406561 -235.45051 0 1871600 -235.45065 -235.45065 -3.2375689 -1.5001685 -5.3909428 -2.8215956 -235.45065 0 1871700 -235.45068 -235.45068 0.49240409 0.85247871 0.44930115 0.17543241 -235.45068 0 1871800 -235.45068 -235.45068 0.099147133 0.32015327 0.0090408355 -0.031752708 -235.45068 0 1871900 -235.45068 -235.45068 0.32463872 0.12452554 0.47357115 0.37581947 -235.45068 0 1872000 -235.45068 -235.45068 0.096370977 0.052001782 0.12859827 0.10851288 -235.45068 0 1872100 -235.45068 -235.45068 0.034337606 0.040553358 0.011917832 0.050541629 -235.45068 0 1872200 -235.45068 -235.45068 0.014337569 0.017916378 0.0081975034 0.016898825 -235.45068 0 1872254 -235.45068 -235.45068 0.00068460348 0.001654107 -0.0029012613 0.0033009647 -235.45068 0 Loop time of 0.453972 on 1 procs for 675 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.45050856 -235.450675939 -235.450675939 Force two-norm initial, final = 0.378667 1.13733e-05 Force max component initial, final = 0.346065 7.07257e-06 Final line search alpha, max atom move = 1 7.07257e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36369 | 0.36369 | 0.36369 | 0.0 | 80.11 Neigh | 0.018065 | 0.018065 | 0.018065 | 0.0 | 3.98 Comm | 0.01303 | 0.01303 | 0.01303 | 0.0 | 2.87 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.014859 | 0.014859 | 0.014859 | 0.0 | 3.27 Other | | 0.04419 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872254 -235.46621 -235.46621 63.61164 127.50771 24.643334 38.683872 -235.46621 0 1872300 -235.46631 -235.46631 -0.10126637 0.0029364648 0.09569755 -0.40243312 -235.46631 0 1872400 -235.46632 -235.46632 -0.0096795118 -0.085525995 0.019082512 0.037404948 -235.46632 0 1872500 -235.46632 -235.46632 0.1312067 0.06687889 0.16400846 0.16273276 -235.46632 0 1872600 -235.46632 -235.46632 0.16873062 0.18809139 0.14637608 0.17172438 -235.46632 0 1872643 -235.46632 -235.46632 0.00023944499 0.0002349286 -0.00043819938 0.00092160577 -235.46632 0 Loop time of 0.175809 on 1 procs for 389 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.466206578 -235.466317763 -235.466317763 Force two-norm initial, final = 0.29052 4.79639e-06 Force max component initial, final = 0.273162 1.97491e-06 Final line search alpha, max atom move = 1 1.97491e-06 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12815 | 0.12815 | 0.12815 | 0.0 | 72.89 Neigh | 0.012821 | 0.012821 | 0.012821 | 0.0 | 7.29 Comm | 0.0082691 | 0.0082691 | 0.0082691 | 0.0 | 4.70 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.04 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.25 Other | | 0.02605 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 44 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 : 1872643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872643 -235.4745 -235.4745 26.287068 74.056444 10.446061 -5.6413007 -235.4745 0 1872700 -235.47466 -235.47466 0.020324977 0.027504197 0.014404786 0.019065948 -235.47466 0 1872800 -235.47466 -235.47466 0.060453247 0.060380178 0.071690004 0.049289558 -235.47466 0 1872900 -235.47466 -235.47466 0.011613267 0.011837495 0.010951909 0.012050398 -235.47466 0 1873000 -235.47466 -235.47466 -0.0089312486 -0.0021604017 0.0070336885 -0.031667033 -235.47466 0 1873100 -235.47466 -235.47466 -3.9641702e-05 -1.7686256e-05 -2.5464495e-05 -7.5774356e-05 -235.47466 0 1873120 -235.47466 -235.47466 -8.7539843e-05 -7.4674468e-05 -8.5238051e-05 -0.00010270701 -235.47466 0 Loop time of 0.191016 on 1 procs for 477 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474503409 -235.474662023 -235.474662023 Force two-norm initial, final = 0.162344 3.43633e-07 Force max component initial, final = 0.158677 2.20121e-07 Final line search alpha, max atom move = 1 2.20121e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14813 | 0.14813 | 0.14813 | 0.0 | 77.55 Neigh | 0.0050879 | 0.0050879 | 0.0050879 | 0.0 | 2.66 Comm | 0.0083799 | 0.0083799 | 0.0083799 | 0.0 | 4.39 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.05 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.23 Other | | 0.02889 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 1873120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873120 -235.47857 -235.47857 -6.3274331 28.478174 -5.467188 -41.993285 -235.47857 0 1873200 -235.47896 -235.47896 0.27249275 0.42509984 0.75493899 -0.36256059 -235.47896 0 1873300 -235.47896 -235.47896 0.17272333 0.20470949 -0.26753509 0.5809956 -235.47896 0 1873400 -235.47896 -235.47896 -0.082580583 -0.091211282 -0.073233471 -0.083296997 -235.47896 0 1873500 -235.47896 -235.47896 -0.00050779506 -0.020897075 -0.0038554941 0.023229184 -235.47896 0 1873600 -235.47896 -235.47896 0.00066192538 -0.0013186862 0.0037270286 -0.0004225663 -235.47896 0 1873700 -235.47896 -235.47896 0.0010837506 0.00012098943 0.0015468133 0.0015834492 -235.47896 0 1873800 -235.47896 -235.47896 7.9427819e-05 6.1218647e-05 8.3563732e-05 9.3501078e-05 -235.47896 0 1873900 -235.47896 -235.47896 1.1573241e-08 9.9724764e-09 1.3010771e-08 1.1736474e-08 -235.47896 0 1873907 -235.47896 -235.47896 -1.5827335e-08 -2.4998028e-08 -1.9856705e-08 -2.6272708e-09 -235.47896 0 Loop time of 0.3662 on 1 procs for 787 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478574986 -235.478959854 -235.478959854 Force two-norm initial, final = 0.114089 6.92355e-11 Force max component initial, final = 0.0899833 5.3552e-11 Final line search alpha, max atom move = 1 5.3552e-11 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27745 | 0.27745 | 0.27745 | 0.0 | 75.76 Neigh | 0.0083461 | 0.0083461 | 0.0083461 | 0.0 | 2.28 Comm | 0.027093 | 0.027093 | 0.027093 | 0.0 | 7.40 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.23 Other | | 0.05232 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 1873907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873907 -235.4793 -235.4793 -1.2946456 22.907312 -21.129942 -5.6613069 -235.4793 0 1874000 -235.47931 -235.47931 0.16533037 0.19731559 0.13230532 0.16637018 -235.47931 0 1874100 -235.47931 -235.47931 -0.11246515 -0.10880862 -0.12350764 -0.10507918 -235.47931 0 1874200 -235.47931 -235.47931 0.0043800652 0.027272468 -0.009269201 -0.0048630716 -235.47931 0 1874300 -235.47931 -235.47931 0.017127023 0.0064671862 0.031980229 0.012933653 -235.47931 0 1874400 -235.47931 -235.47931 0.005392155 0.0079268947 0.0018957692 0.006353801 -235.47931 0 1874500 -235.47931 -235.47931 0.0043297205 0.00072756307 0.0073857628 0.0048758355 -235.47931 0 1874600 -235.47931 -235.47931 0.0036350325 0.005919473 0.0031718601 0.0018137644 -235.47931 0 1874700 -235.47931 -235.47931 -0.00071867781 -0.00077301015 -4.2274104e-05 -0.0013407492 -235.47931 0 1874720 -235.47931 -235.47931 9.8481677e-06 -5.008937e-05 2.5393689e-05 5.4240184e-05 -235.47931 0 Loop time of 0.525684 on 1 procs for 813 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.47929814 -235.479313168 -235.479313168 Force two-norm initial, final = 0.0679977 1.92946e-07 Force max component initial, final = 0.0490849 1.16227e-07 Final line search alpha, max atom move = 1 1.16227e-07 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40236 | 0.40236 | 0.40236 | 0.0 | 76.54 Neigh | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.25 Comm | 0.013181 | 0.013181 | 0.013181 | 0.0 | 2.51 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.17 Other | | 0.1078 | | | 20.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 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 : 1874720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874720 -235.47142 -235.47142 46.247177 46.223976 -22.383343 114.9009 -235.47142 0 1874800 -235.4728 -235.4728 -0.14087678 -0.09944323 -0.91096643 0.58777933 -235.4728 0 1874900 -235.47282 -235.47282 -0.021061933 -0.017421715 0.025004866 -0.07076895 -235.47282 0 1875000 -235.47282 -235.47282 -0.023353523 -0.068416041 0.016526306 -0.018170835 -235.47282 0 1875100 -235.47282 -235.47282 0.0091010943 0.075591748 -0.060934424 0.012645958 -235.47282 0 1875133 -235.47282 -235.47282 -0.0018283651 -0.0023303576 0.00012612448 -0.0032808621 -235.47282 0 Loop time of 0.158379 on 1 procs for 413 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471422964 -235.47281657 -235.47281657 Force two-norm initial, final = 0.277601 1.18588e-05 Force max component initial, final = 0.246204 7.02751e-06 Final line search alpha, max atom move = 1 7.02751e-06 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11714 | 0.11714 | 0.11714 | 0.0 | 73.96 Neigh | 0.011458 | 0.011458 | 0.011458 | 0.0 | 7.23 Comm | 0.007169 | 0.007169 | 0.007169 | 0.0 | 4.53 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.05 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.25 Other | | 0.02215 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875133 -235.45735 -235.45735 75.090857 55.050411 -16.657698 186.87986 -235.45735 0 1875200 -235.45975 -235.45975 -4.4240434 -13.141986 -18.753129 18.622985 -235.45975 0 1875300 -235.46007 -235.46007 1.4969889 1.60821 1.5310687 1.3516881 -235.46007 0 1875400 -235.4601 -235.4601 0.0264141 -0.24158528 0.07539172 0.24543586 -235.4601 0 1875500 -235.4601 -235.4601 -0.012670364 0.0088590144 -0.0048684971 -0.042001608 -235.4601 0 1875600 -235.4601 -235.4601 3.9340772e-05 4.9217797e-05 0.00029110473 -0.00022230021 -235.4601 0 1875700 -235.4601 -235.4601 6.3267015e-08 -6.1372757e-07 2.2068243e-07 5.8284618e-07 -235.4601 0 1875728 -235.4601 -235.4601 3.3637497e-07 -1.0332138e-07 1.8634605e-07 9.2610024e-07 -235.4601 0 Loop time of 0.294595 on 1 procs for 595 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 = -235.457349562 -235.460095281 -235.460095281 Force two-norm initial, final = 0.431617 2.4024e-09 Force max component initial, final = 0.40048 1.98364e-09 Final line search alpha, max atom move = 1 1.98364e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17482 | 0.17482 | 0.17482 | 0.0 | 59.34 Neigh | 0.068169 | 0.068169 | 0.068169 | 0.0 | 23.14 Comm | 0.015771 | 0.015771 | 0.015771 | 0.0 | 5.35 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.19 Other | | 0.03519 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 307 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875728 -235.43707 -235.43707 83.020752 59.983108 -13.765176 202.84432 -235.43707 0 1875800 -235.43906 -235.43906 -9.5198285 -10.970475 -12.278782 -5.3102289 -235.43906 0 1875900 -235.43926 -235.43926 2.5713053 2.7183126 3.3218593 1.6737441 -235.43926 0 1876000 -235.43928 -235.43928 -0.49513289 -1.1637678 -0.1576783 -0.16395252 -235.43928 0 1876100 -235.43928 -235.43928 0.0062582308 0.021956423 0.0038641904 -0.0070459207 -235.43928 0 1876200 -235.43928 -235.43928 -0.0078744243 0.0038601026 0.005699914 -0.033183289 -235.43928 0 1876300 -235.43928 -235.43928 0.01095116 0.0045475128 0.0086011874 0.019704779 -235.43928 0 1876400 -235.43928 -235.43928 0.00027883485 -0.00029082721 -0.0020676808 0.0031950125 -235.43928 0 1876462 -235.43928 -235.43928 0.00083138591 0.00019968192 0.0010057635 0.0012887123 -235.43928 0 Loop time of 0.316936 on 1 procs for 734 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.437071831 -235.439278266 -235.439278266 Force two-norm initial, final = 0.466102 4.76638e-06 Force max component initial, final = 0.434746 2.76091e-06 Final line search alpha, max atom move = 1 2.76091e-06 Iterations, force evaluations = 734 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19638 | 0.19638 | 0.19638 | 0.0 | 61.96 Neigh | 0.064868 | 0.064868 | 0.064868 | 0.0 | 20.47 Comm | 0.01668 | 0.01668 | 0.01668 | 0.0 | 5.26 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.20 Other | | 0.03825 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 293 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876462 -235.40503 -235.40503 99.614482 69.60222 2.5643569 226.67687 -235.40503 0 1876500 -235.4068 -235.4068 -4.436443 -6.5128918 -10.094387 3.29795 -235.4068 0 1876600 -235.40692 -235.40692 -2.6670912 -3.1050064 -1.5374769 -3.3587904 -235.40692 0 1876700 -235.40693 -235.40693 0.039859953 -0.28786168 0.18623717 0.22120436 -235.40693 0 1876800 -235.40693 -235.40693 0.037619557 0.16471676 -0.01445721 -0.037400876 -235.40693 0 1876900 -235.40693 -235.40693 -0.042454588 -0.04727451 -0.060127492 -0.019961763 -235.40693 0 1877000 -235.40693 -235.40693 -0.0017893018 -0.0011754982 -0.0085772742 0.004384867 -235.40693 0 1877030 -235.40693 -235.40693 -0.0027529969 -0.0024320453 -0.0020955533 -0.003731392 -235.40693 0 Loop time of 0.23528 on 1 procs for 568 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 = -235.405030372 -235.406926986 -235.406926986 Force two-norm initial, final = 0.518485 1.16835e-05 Force max component initial, final = 0.485881 7.99566e-06 Final line search alpha, max atom move = 1 7.99566e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16405 | 0.16405 | 0.16405 | 0.0 | 69.72 Neigh | 0.026467 | 0.026467 | 0.026467 | 0.0 | 11.25 Comm | 0.011592 | 0.011592 | 0.011592 | 0.0 | 4.93 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.22 Other | | 0.03255 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 115 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 : 1877030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877030 -235.35886 -235.35886 127.71501 71.231902 37.342261 274.57085 -235.35886 0 1877100 -235.36096 -235.36096 3.3451703 3.3242781 3.421155 3.2900778 -235.36096 0 1877200 -235.361 -235.361 -0.11555912 0.99028833 -1.1119017 -0.22506396 -235.361 0 1877300 -235.361 -235.361 0.0011781748 0.00373962 -0.012072209 0.011867114 -235.361 0 1877400 -235.361 -235.361 0.0040449394 -0.005211784 -0.015117336 0.032463938 -235.361 0 1877488 -235.361 -235.361 -0.0061474832 0.0047730755 -0.00098497883 -0.022230546 -235.361 0 Loop time of 0.201848 on 1 procs for 458 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 = -235.358863337 -235.360999722 -235.360999722 Force two-norm initial, final = 0.622962 4.9175e-05 Force max component initial, final = 0.588629 4.76442e-05 Final line search alpha, max atom move = 1 4.76442e-05 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13547 | 0.13547 | 0.13547 | 0.0 | 67.12 Neigh | 0.029323 | 0.029323 | 0.029323 | 0.0 | 14.53 Comm | 0.0099978 | 0.0099978 | 0.0099978 | 0.0 | 4.95 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.20 Other | | 0.02655 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877488 -235.29907 -235.29907 134.94736 27.672946 57.184614 319.98452 -235.29907 0 1877500 -235.30099 -235.30099 22.339503 23.477694 27.002725 16.538091 -235.30099 0 1877600 -235.30162 -235.30162 -11.244007 -9.2247696 -7.9927447 -16.514506 -235.30162 0 1877700 -235.30172 -235.30172 -2.0598744 -3.9128761 -5.3936758 3.1269288 -235.30172 0 1877800 -235.30178 -235.30178 2.1515026 2.8006689 3.3359123 0.31792645 -235.30178 0 1877900 -235.30192 -235.30192 3.3131235 4.603103 6.5407524 -1.204485 -235.30192 0 1878000 -235.30196 -235.30196 0.05188859 0.2475103 0.14193164 -0.23377617 -235.30196 0 1878100 -235.30196 -235.30196 -0.027816004 -0.05058596 -0.019020734 -0.013841317 -235.30196 0 1878158 -235.30196 -235.30196 -0.024465643 -0.039808408 -0.020204076 -0.013384444 -235.30196 0 Loop time of 0.432787 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.29906698 -235.301958622 -235.301958622 Force two-norm initial, final = 0.710785 0.00010774 Force max component initial, final = 0.68613 8.54101e-05 Final line search alpha, max atom move = 1 8.54101e-05 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20694 | 0.20694 | 0.20694 | 0.0 | 47.82 Neigh | 0.15726 | 0.15726 | 0.15726 | 0.0 | 36.34 Comm | 0.025702 | 0.025702 | 0.025702 | 0.0 | 5.94 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.16 Other | | 0.04207 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 678 Dangerous builds = 601 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878158 -235.23357 -235.23357 224.84103 75.927821 135.1771 463.41818 -235.23357 0 1878200 -235.23967 -235.23967 4.2825742 16.976796 33.679217 -37.80829 -235.23967 0 1878300 -235.23998 -235.23998 -0.25858601 -1.1788171 -0.014968909 0.41802798 -235.23998 0 1878400 -235.24001 -235.24001 -0.086998025 -0.071253791 -0.090837298 -0.098902988 -235.24001 0 1878500 -235.24001 -235.24001 0.33425812 0.61457715 0.32956417 0.058633036 -235.24001 0 1878600 -235.24001 -235.24001 0.009812869 0.016181237 0.052306842 -0.039049472 -235.24001 0 1878700 -235.24001 -235.24001 0.0059935385 0.021046221 0.0089118023 -0.011977408 -235.24001 0 1878800 -235.24001 -235.24001 0.014080622 0.0090284986 0.024990717 0.0082226503 -235.24001 0 1878900 -235.24001 -235.24001 -0.017586383 -0.018407377 -0.019127194 -0.015224579 -235.24001 0 1879000 -235.24001 -235.24001 -0.015854254 -0.015801304 -0.017528936 -0.014232522 -235.24001 0 1879100 -235.24001 -235.24001 -0.0013333834 -0.0011368463 -0.0012937195 -0.0015695844 -235.24001 0 1879200 -235.24001 -235.24001 -0.00010672923 -6.2596818e-05 -8.9941166e-05 -0.00016764972 -235.24001 0 1879236 -235.24001 -235.24001 1.3337567e-06 1.3440602e-06 1.2741273e-06 1.3830826e-06 -235.24001 0 Loop time of 0.426803 on 1 procs for 1078 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.233571514 -235.240012823 -235.240012823 Force two-norm initial, final = 1.06309 1.73751e-08 Force max component initial, final = 0.993901 2.96525e-09 Final line search alpha, max atom move = 0.5 1.48263e-09 Iterations, force evaluations = 1078 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30864 | 0.30864 | 0.30864 | 0.0 | 72.32 Neigh | 0.03651 | 0.03651 | 0.03651 | 0.0 | 8.55 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 4.73 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.05 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.23 Other | | 0.06026 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8410 Ave neighs/atom = 72.5 Neighbor list builds = 165 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 : 1879236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879236 -235.18293 -235.18293 349.83509 184.03553 225.59877 639.87096 -235.18293 0 1879300 -235.19821 -235.19821 -12.501848 -16.844643 -15.834673 -4.8262271 -235.19821 0 1879400 -235.1989 -235.1989 0.62539649 0.14508165 0.62087061 1.1102372 -235.1989 0 1879500 -235.19891 -235.19891 -0.090149781 -1.0380833 0.55199452 0.21563946 -235.19891 0 1879600 -235.19892 -235.19892 -0.26840825 -0.26627235 -0.36573034 -0.17322204 -235.19892 0 1879700 -235.20675 -235.20675 -7.129408 -9.6648106 -11.030278 -0.69313552 -235.20675 0 1879800 -235.20702 -235.20702 -15.201322 -12.090142 -10.551569 -22.962257 -235.20702 0 1879900 -235.20711 -235.20711 -13.484049 -13.101015 -13.752226 -13.598905 -235.20711 0 1880000 -235.20715 -235.20715 0.58126859 1.2227163 -0.21907142 0.7401609 -235.20715 0 1880100 -235.20715 -235.20715 -0.12956354 0.2310609 -0.29428888 -0.32546262 -235.20715 0 1880200 -235.20715 -235.20715 -0.016417551 -0.011376333 -0.024160491 -0.01371583 -235.20715 0 1880300 -235.20715 -235.20715 0.010124814 0.0091365909 0.0080442412 0.013193611 -235.20715 0 1880400 -235.20715 -235.20715 0.00012729827 0.00015079608 0.00051803715 -0.00028693843 -235.20715 0 1880500 -235.20715 -235.20715 2.5490293e-07 3.511035e-07 1.0453618e-06 -6.3175648e-07 -235.20715 0 1880600 -235.20715 -235.20715 2.7640443e-09 1.3387883e-09 2.0379351e-08 -1.3426007e-08 -235.20715 0 1880671 -235.20715 -235.20715 1.2130264e-08 1.2653475e-08 9.7633922e-09 1.3973926e-08 -235.20715 0 Loop time of 0.722951 on 1 procs for 1435 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.182932755 -235.207148713 -235.207148713 Force two-norm initial, final = 1.52865 4.59831e-11 Force max component initial, final = 1.37292 2.99359e-11 Final line search alpha, max atom move = 1 2.99359e-11 Iterations, force evaluations = 1435 2875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.443 | 0.443 | 0.443 | 0.0 | 61.28 Neigh | 0.16068 | 0.16068 | 0.16068 | 0.0 | 22.23 Comm | 0.036181 | 0.036181 | 0.036181 | 0.0 | 5.00 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.03 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.18 Other | | 0.08153 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8292 ave 8292 max 8292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8292 Ave neighs/atom = 71.4828 Neighbor list builds = 618 Dangerous builds = 499 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880671 -235.17452 -235.17452 294.21382 178.64093 221.44989 482.55065 -235.17452 0 1880700 -235.18037 -235.18037 -65.4345 -91.986426 -108.47581 4.1587314 -235.18037 0 1880800 -235.19355 -235.19355 -0.23020932 3.331923 -2.2453703 -1.7771806 -235.19355 0 1880900 -235.19356 -235.19356 -0.0010888337 -0.061928454 0.031987551 0.026674401 -235.19356 0 1880932 -235.19356 -235.19356 0.0067445083 0.00080991596 0.0062575862 0.013166023 -235.19356 0 Loop time of 0.240792 on 1 procs for 261 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.174520884 -235.193556507 -235.193556507 Force two-norm initial, final = 1.21317 3.56133e-05 Force max component initial, final = 1.03643 2.83094e-05 Final line search alpha, max atom move = 1 2.83094e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10236 | 0.10236 | 0.10236 | 0.0 | 42.51 Neigh | 0.10178 | 0.10178 | 0.10178 | 0.0 | 42.27 Comm | 0.0077562 | 0.0077562 | 0.0077562 | 0.0 | 3.22 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.12 Other | | 0.02857 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 146 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 : 1880932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880932 -235.19226 -235.19226 271.36046 188.832 227.10749 398.14189 -235.19226 0 1881000 -235.1948 -235.1948 -2.3206501 -0.32184087 -0.14404856 -6.4960608 -235.1948 0 1881100 -235.19492 -235.19492 1.5310233 4.9271199 -1.7544667 1.4204168 -235.19492 0 1881200 -235.19493 -235.19493 -0.51509901 -0.7836281 -0.39665631 -0.36501261 -235.19493 0 1881300 -235.19493 -235.19493 0.026489957 -0.063280031 0.065876379 0.076873522 -235.19493 0 1881400 -235.19493 -235.19493 0.086034146 0.12575009 -0.0011282373 0.13348059 -235.19493 0 1881500 -235.19493 -235.19493 0.00046329012 0.00013816491 0.00082365936 0.00042804609 -235.19493 0 1881600 -235.19493 -235.19493 7.4451151e-05 4.8243488e-05 0.00031798455 -0.00014287458 -235.19493 0 1881665 -235.19493 -235.19493 1.0020129e-07 2.2156041e-06 -1.6705079e-06 -2.4449234e-07 -235.19493 0 Loop time of 0.327679 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.19226021 -235.194933093 -235.194933093 Force two-norm initial, final = 1.07043 4.65795e-08 Force max component initial, final = 0.855431 1.1825e-08 Final line search alpha, max atom move = 0.5 5.91252e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21522 | 0.21522 | 0.21522 | 0.0 | 65.68 Neigh | 0.052608 | 0.052608 | 0.052608 | 0.0 | 16.05 Comm | 0.016299 | 0.016299 | 0.016299 | 0.0 | 4.97 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.21 Other | | 0.04272 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 206 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881665 -235.1951 -235.1951 278.14609 207.13506 232.81415 394.48906 -235.1951 0 1881700 -235.19682 -235.19682 21.588426 22.515798 22.622138 19.627341 -235.19682 0 1881800 -235.19741 -235.19741 -8.1426627 -6.8198259 -6.7567411 -10.851421 -235.19741 0 1881900 -235.1975 -235.1975 0.080916631 -0.2744105 0.0039449854 0.51321541 -235.1975 0 1882000 -235.19751 -235.19751 -0.22895763 -0.40348369 -0.17586299 -0.10752621 -235.19751 0 1882100 -235.19752 -235.19752 -0.039852557 -0.057255788 0.072296233 -0.13459812 -235.19752 0 1882200 -235.19752 -235.19752 -0.0077234869 -0.043702558 0.0065805566 0.013951541 -235.19752 0 1882300 -235.19752 -235.19752 -0.0044055436 -0.0054836093 -0.0048318084 -0.0029012132 -235.19752 0 1882400 -235.19752 -235.19752 -0.0011983154 -2.1218731e-05 -0.00030095245 -0.0032727751 -235.19752 0 1882500 -235.19752 -235.19752 0.0002591462 -2.8996864e-05 -7.9711922e-05 0.00088614737 -235.19752 0 1882600 -235.19752 -235.19752 -7.2392356e-05 2.4325719e-06 3.9793901e-05 -0.00025940354 -235.19752 0 1882700 -235.19752 -235.19752 1.8420579e-05 -6.1754343e-06 -6.1524016e-06 6.7589572e-05 -235.19752 0 1882744 -235.19752 -235.19752 -9.859762e-07 -8.516401e-07 -7.8957814e-07 -1.3167104e-06 -235.19752 0 Loop time of 0.467456 on 1 procs for 1079 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.195099402 -235.197516944 -235.197516944 Force two-norm initial, final = 1.08545 3.27408e-08 Force max component initial, final = 0.847895 6.54822e-09 Final line search alpha, max atom move = 0.5 3.27411e-09 Iterations, force evaluations = 1079 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30537 | 0.30537 | 0.30537 | 0.0 | 65.33 Neigh | 0.077052 | 0.077052 | 0.077052 | 0.0 | 16.48 Comm | 0.023665 | 0.023665 | 0.023665 | 0.0 | 5.06 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.04 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.21 Other | | 0.06023 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 324 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882744 -235.1987 -235.1987 264.88375 205.53777 221.82419 367.28928 -235.1987 0 1882800 -235.20046 -235.20046 -5.1629349 -2.9117473 -2.8503283 -9.7267292 -235.20046 0 1882900 -235.20065 -235.20065 -6.7585721 -6.0702411 -7.6716687 -6.5338065 -235.20065 0 1883000 -235.20067 -235.20067 0.34504933 0.35398323 0.33270407 0.34846068 -235.20067 0 1883100 -235.20067 -235.20067 -0.0054366719 -0.010117153 0.0061318239 -0.012324687 -235.20067 0 1883200 -235.20067 -235.20067 0.0034091049 -0.0008856477 0.0078071238 0.0033058386 -235.20067 0 1883300 -235.20067 -235.20067 0.0025409983 -0.002220216 0.0097183594 0.00012485154 -235.20067 0 1883329 -235.20067 -235.20067 -0.0012451456 -0.00022070453 -0.0016902723 -0.0018244601 -235.20067 0 Loop time of 0.283124 on 1 procs for 585 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198697236 -235.200674452 -235.200674452 Force two-norm initial, final = 1.02734 5.97846e-06 Force max component initial, final = 0.789725 3.92335e-06 Final line search alpha, max atom move = 1 3.92335e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17619 | 0.17619 | 0.17619 | 0.0 | 62.23 Neigh | 0.055631 | 0.055631 | 0.055631 | 0.0 | 19.65 Comm | 0.014936 | 0.014936 | 0.014936 | 0.0 | 5.28 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.21 Other | | 0.03568 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 236 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883329 -235.20247 -235.20247 234.40478 186.99937 196.78314 319.43184 -235.20247 0 1883400 -235.20361 -235.20361 -6.4711389 -15.110125 -15.222111 10.918819 -235.20361 0 1883500 -235.20379 -235.20379 -15.104878 -9.3171185 -9.2660721 -26.731443 -235.20379 0 1883600 -235.20389 -235.20389 1.271882 1.250956 2.7711886 -0.20649857 -235.20389 0 1883700 -235.2039 -235.2039 -0.005711508 -0.02314766 0.04853111 -0.042517975 -235.2039 0 1883800 -235.2039 -235.2039 0.36561473 0.37342334 0.24495919 0.47846164 -235.2039 0 1883900 -235.2039 -235.2039 0.06475327 -0.037338327 0.048652285 0.18294585 -235.2039 0 1884000 -235.2039 -235.2039 0.069189359 0.062475364 0.1249964 0.02009631 -235.2039 0 1884100 -235.2039 -235.2039 0.0030484488 -0.035054429 -0.014883651 0.059083426 -235.2039 0 1884200 -235.2039 -235.2039 0.0018514514 0.0010940559 0.0016781089 0.0027821894 -235.2039 0 1884300 -235.2039 -235.2039 3.248992e-06 7.4747154e-06 4.4311108e-06 -2.15885e-06 -235.2039 0 1884317 -235.2039 -235.2039 -1.0212249e-05 -9.4729714e-06 -8.8736304e-06 -1.2290146e-05 -235.2039 0 Loop time of 0.50878 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 = -235.202472408 -235.203899955 -235.203899955 Force two-norm initial, final = 0.905313 4.4149e-08 Force max component initial, final = 0.687064 2.64386e-08 Final line search alpha, max atom move = 1 2.64386e-08 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30604 | 0.30604 | 0.30604 | 0.0 | 60.15 Neigh | 0.11128 | 0.11128 | 0.11128 | 0.0 | 21.87 Comm | 0.027655 | 0.027655 | 0.027655 | 0.0 | 5.44 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.04 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.21 Other | | 0.06254 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 428 Dangerous builds = 394 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884317 -235.20591 -235.20591 188.90501 154.05077 159.33303 253.33124 -235.20591 0 1884400 -235.20674 -235.20674 10.241492 13.114236 13.158234 4.4520064 -235.20674 0 1884500 -235.20677 -235.20677 0.022783487 -0.018528943 0.51079831 -0.42391891 -235.20677 0 1884600 -235.20677 -235.20677 0.27971305 0.20107281 0.13719079 0.50087557 -235.20677 0 1884700 -235.20677 -235.20677 0.040223679 0.032253372 0.065117577 0.023300087 -235.20677 0 1884800 -235.20677 -235.20677 0.0040320227 0.022656632 0.003421411 -0.013981975 -235.20677 0 1884900 -235.20677 -235.20677 0.002759526 0.0048441078 0.017909679 -0.014475209 -235.20677 0 1885000 -235.20677 -235.20677 0.0013372686 0.0043283659 0.0040634828 -0.0043800429 -235.20677 0 1885100 -235.20677 -235.20677 3.31892e-05 0.00035663251 -0.0004166535 0.0001595886 -235.20677 0 1885184 -235.20677 -235.20677 1.8298222e-06 -8.636498e-07 1.1684267e-06 5.1846899e-06 -235.20677 0 Loop time of 0.334152 on 1 procs for 867 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.205905817 -235.206769419 -235.206769419 Force two-norm initial, final = 0.726982 5.09156e-08 Force max component initial, final = 0.545056 1.20814e-08 Final line search alpha, max atom move = 1 1.20814e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2446 | 0.2446 | 0.2446 | 0.0 | 73.20 Neigh | 0.026952 | 0.026952 | 0.026952 | 0.0 | 8.07 Comm | 0.015328 | 0.015328 | 0.015328 | 0.0 | 4.59 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.04 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.24 Other | | 0.04634 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 136 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 : 1885184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885184 -235.20852 -235.20852 130.04595 109.16642 109.43896 171.53245 -235.20852 0 1885200 -235.20877 -235.20877 16.307826 0.53816323 0.38784475 47.997469 -235.20877 0 1885300 -235.20889 -235.20889 -0.77318854 -0.35730686 -1.2222091 -0.74004972 -235.20889 0 1885400 -235.20891 -235.20891 -0.03546474 0.49814196 -0.98761861 0.38308243 -235.20891 0 1885500 -235.20891 -235.20891 0.0068897698 -0.12844548 0.21624487 -0.067130078 -235.20891 0 1885600 -235.20891 -235.20891 0.002597332 0.0026996996 0.0030583356 0.0020339609 -235.20891 0 1885657 -235.20891 -235.20891 -9.6637404e-05 -0.00022842757 -0.00053647544 0.0004749908 -235.20891 0 Loop time of 0.224431 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208519367 -235.208906645 -235.208906645 Force two-norm initial, final = 0.498774 1.62984e-06 Force max component initial, final = 0.369153 1.15467e-06 Final line search alpha, max atom move = 1 1.15467e-06 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14121 | 0.14121 | 0.14121 | 0.0 | 62.92 Neigh | 0.043656 | 0.043656 | 0.043656 | 0.0 | 19.45 Comm | 0.011417 | 0.011417 | 0.011417 | 0.0 | 5.09 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.22 Other | | 0.02755 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 194 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885657 -235.20953 -235.20953 41.995956 36.185771 34.682314 55.119783 -235.20953 0 1885700 -235.20957 -235.20957 1.0077018 1.5249837 1.0308135 0.46730811 -235.20957 0 1885800 -235.20957 -235.20957 -0.17734573 -0.46087678 0.041080126 -0.11224054 -235.20957 0 1885900 -235.20957 -235.20957 0.065276601 0.096288636 0.048920175 0.050620993 -235.20957 0 1886000 -235.20957 -235.20957 0.0093748829 0.0061277712 -0.0078956602 0.029892538 -235.20957 0 1886100 -235.20957 -235.20957 0.00338202 0.01374759 -0.00055234161 -0.0030491885 -235.20957 0 1886200 -235.20957 -235.20957 0.025992137 0.034928909 -0.0029457289 0.045993232 -235.20957 0 1886300 -235.20957 -235.20957 0.0097639247 0.017988447 0.013665151 -0.0023618236 -235.20957 0 1886400 -235.20957 -235.20957 -7.4681527e-05 7.0861351e-05 -0.00010762185 -0.00018728408 -235.20957 0 1886500 -235.20957 -235.20957 0.00029409163 -5.4167324e-05 0.00033270313 0.00060373909 -235.20957 0 1886600 -235.20957 -235.20957 -1.0188618e-06 5.1240436e-05 -3.0244217e-05 -2.4052804e-05 -235.20957 0 1886700 -235.20957 -235.20957 -8.4222905e-07 -2.1628678e-06 -2.2702201e-06 1.9064007e-06 -235.20957 0 1886800 -235.20957 -235.20957 -2.3290715e-08 -2.3037808e-08 -2.2386721e-08 -2.4447616e-08 -235.20957 0 1886836 -235.20957 -235.20957 -8.0281371e-09 -4.5375351e-09 -1.0715432e-08 -8.8314437e-09 -235.20957 0 Loop time of 0.431165 on 1 procs for 1179 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.209529822 -235.209570212 -235.209570212 Force two-norm initial, final = 0.160978 3.1538e-11 Force max component initial, final = 0.118643 2.30655e-11 Final line search alpha, max atom move = 1 2.30655e-11 Iterations, force evaluations = 1179 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33765 | 0.33765 | 0.33765 | 0.0 | 78.31 Neigh | 0.0083435 | 0.0083435 | 0.0083435 | 0.0 | 1.94 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 4.37 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.05 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.25 Other | | 0.06503 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8412 ave 8412 max 8412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8412 Ave neighs/atom = 72.5172 Neighbor list builds = 42 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 : 1886836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886836 -235.20853 -235.20853 -61.987611 -53.758607 -51.326812 -80.877414 -235.20853 0 1886900 -235.20862 -235.20862 -0.53204924 0.15935299 -0.92838488 -0.82711584 -235.20862 0 1887000 -235.20862 -235.20862 -0.004265549 -0.034208534 0.003113746 0.018298141 -235.20862 0 1887100 -235.20862 -235.20862 -0.034314794 -0.093346003 -0.024939411 0.015341032 -235.20862 0 1887200 -235.20862 -235.20862 0.0028064396 0.053692222 -0.03680798 -0.0084649228 -235.20862 0 1887300 -235.20862 -235.20862 0.0036550921 0.00014534658 0.0055510125 0.0052689171 -235.20862 0 1887400 -235.20862 -235.20862 0.0001916495 0.0001108298 0.000134871 0.00032924769 -235.20862 0 1887431 -235.20862 -235.20862 -0.00084783117 -0.0010040785 -0.00090634671 -0.00063306835 -235.20862 0 Loop time of 0.229111 on 1 procs for 595 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.208533388 -235.208617668 -235.208617668 Force two-norm initial, final = 0.237337 3.28868e-06 Force max component initial, final = 0.174095 2.16126e-06 Final line search alpha, max atom move = 1 2.16126e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17928 | 0.17928 | 0.17928 | 0.0 | 78.25 Neigh | 0.0042837 | 0.0042837 | 0.0042837 | 0.0 | 1.87 Comm | 0.010125 | 0.010125 | 0.010125 | 0.0 | 4.42 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.05 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.25 Other | | 0.03474 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 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 : 1887431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887431 -235.20584 -235.20584 -148.4895 -124.91173 -127.42395 -193.13282 -235.20584 0 1887500 -235.20629 -235.20629 -0.65628665 0.024489276 -1.0126592 -0.98069006 -235.20629 0 1887600 -235.2063 -235.2063 0.32374929 0.67467624 0.76513968 -0.46856805 -235.2063 0 1887700 -235.2063 -235.2063 0.12410706 0.021497311 -0.0088564762 0.35968036 -235.2063 0 1887800 -235.2063 -235.2063 0.018875548 0.069959694 -0.004557852 -0.0087751993 -235.2063 0 1887900 -235.2063 -235.2063 0.01303439 0.017143419 0.026434956 -0.0044752044 -235.2063 0 1888000 -235.2063 -235.2063 0.0069319976 0.0091758756 0.0091404918 0.0024796255 -235.2063 0 1888047 -235.2063 -235.2063 -9.7972073e-05 0.00031412902 -5.9457388e-05 -0.00054858785 -235.2063 0 Loop time of 0.251982 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 = -235.205836979 -235.206301069 -235.206301069 Force two-norm initial, final = 0.567886 1.76486e-06 Force max component initial, final = 0.4157 1.18065e-06 Final line search alpha, max atom move = 1 1.18065e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18306 | 0.18306 | 0.18306 | 0.0 | 72.65 Neigh | 0.019836 | 0.019836 | 0.019836 | 0.0 | 7.87 Comm | 0.012006 | 0.012006 | 0.012006 | 0.0 | 4.76 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.04 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.23 Other | | 0.0364 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 76 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888047 -235.20238 -235.20238 -209.71707 -173.13613 -180.79176 -275.22332 -235.20238 0 1888100 -235.20331 -235.20331 4.9731442 5.9167363 5.7457038 3.2569925 -235.20331 0 1888200 -235.20334 -235.20334 0.082351754 0.11976318 0.13616217 -0.0088700918 -235.20334 0 1888300 -235.20334 -235.20334 -0.067225132 -0.072353696 0.025144643 -0.15446634 -235.20334 0 1888400 -235.20334 -235.20334 0.64514625 0.45323669 1.2153218 0.26688023 -235.20334 0 1888500 -235.20334 -235.20334 0.012152137 -0.033817761 -0.00055166596 0.070825838 -235.20334 0 1888600 -235.20334 -235.20334 0.0085038988 0.0049204629 0.0086149077 0.011976326 -235.20334 0 1888700 -235.20334 -235.20334 0.00032702863 -0.0011298079 0.00077345261 0.0013374412 -235.20334 0 1888800 -235.20334 -235.20334 -0.00043304728 -0.0003541647 -0.00033497299 -0.00061000415 -235.20334 0 1888900 -235.20334 -235.20334 0.00012905543 0.00012273419 0.0001196645 0.00014476761 -235.20334 0 1889000 -235.20334 -235.20334 -3.9523623e-05 -3.6580872e-05 -3.6015204e-05 -4.5974795e-05 -235.20334 0 1889100 -235.20334 -235.20334 -9.2649718e-07 -8.6140243e-07 -8.3176404e-07 -1.0863251e-06 -235.20334 0 1889200 -235.20334 -235.20334 2.2266341e-11 2.6432955e-09 -1.215659e-08 9.580094e-09 -235.20334 0 1889244 -235.20334 -235.20334 -2.3811178e-09 -1.0990544e-09 -1.9926231e-09 -4.0516759e-09 -235.20334 0 Loop time of 0.52953 on 1 procs for 1197 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.202380031 -235.203342478 -235.203342478 Force two-norm initial, final = 0.803371 1.2245e-11 Force max component initial, final = 0.592282 8.71801e-12 Final line search alpha, max atom move = 1 8.71801e-12 Iterations, force evaluations = 1197 2393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42341 | 0.42341 | 0.42341 | 0.0 | 79.96 Neigh | 0.021132 | 0.021132 | 0.021132 | 0.0 | 3.99 Comm | 0.01989 | 0.01989 | 0.01989 | 0.0 | 3.76 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.04 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.20 Other | | 0.0638 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 98 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889244 -235.19859 -235.19859 -255.22723 -206.66449 -221.23907 -337.77813 -235.19859 0 1889300 -235.2 -235.2 1.7860198 -2.9322686 -3.1062241 11.396552 -235.2 0 1889400 -235.20009 -235.20009 0.39840432 0.09669021 -0.57191973 1.6704425 -235.20009 0 1889500 -235.2001 -235.2001 0.33801997 0.76707339 0.15431238 0.09267414 -235.2001 0 1889600 -235.2001 -235.2001 0.084567081 0.086808649 0.086925023 0.079967572 -235.2001 0 1889700 -235.2001 -235.2001 -0.021544902 -0.032374152 -0.011060154 -0.021200401 -235.2001 0 1889800 -235.2001 -235.2001 -0.00017967755 -0.00090771355 0.0005728611 -0.00020418019 -235.2001 0 1889881 -235.2001 -235.2001 0.00010539333 0.00019717402 -7.3090729e-05 0.0001920967 -235.2001 0 Loop time of 0.286894 on 1 procs for 637 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.198588117 -235.200096646 -235.200096646 Force two-norm initial, final = 0.979288 6.39039e-07 Force max component initial, final = 0.726712 4.24089e-07 Final line search alpha, max atom move = 1 4.24089e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1967 | 0.1967 | 0.1967 | 0.0 | 68.56 Neigh | 0.036568 | 0.036568 | 0.036568 | 0.0 | 12.75 Comm | 0.013959 | 0.013959 | 0.013959 | 0.0 | 4.87 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.23 Other | | 0.03892 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8396 Ave neighs/atom = 72.3793 Neighbor list builds = 170 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889881 -235.19501 -235.19501 -279.54844 -219.65443 -244.20825 -374.78266 -235.19501 0 1889900 -235.19669 -235.19669 -12.202477 3.7573009 4.7117076 -45.076439 -235.19669 0 1890000 -235.19695 -235.19695 -7.064253 -3.0812585 -4.9251054 -13.186395 -235.19695 0 1890100 -235.197 -235.197 2.7758922 3.8655416 1.4637766 2.9983584 -235.197 0 1890200 -235.197 -235.197 -0.0085636357 0.05224222 -0.096209399 0.018276272 -235.197 0 1890300 -235.197 -235.197 0.13239253 0.14151333 0.18120724 0.074457014 -235.197 0 1890400 -235.197 -235.197 0.10374452 0.077876347 0.064376193 0.16898102 -235.197 0 1890500 -235.197 -235.197 0.067768359 0.010102865 0.063278331 0.12992388 -235.197 0 1890600 -235.197 -235.197 -0.021758985 -0.029396884 -0.0078268814 -0.028053188 -235.197 0 1890700 -235.197 -235.197 0.021254498 0.0020561329 0.041865615 0.019841746 -235.197 0 1890800 -235.197 -235.197 0.0073846543 -0.0018597948 0.0079232426 0.016090515 -235.197 0 1890900 -235.197 -235.197 -0.0022091709 -0.0061424169 0.0017043051 -0.0021894008 -235.197 0 1890952 -235.197 -235.197 -0.00052366765 -0.0030517874 -0.0012659109 0.0027466953 -235.197 0 Loop time of 0.638174 on 1 procs for 1071 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.195007796 -235.196999704 -235.196999704 Force two-norm initial, final = 1.07564 9.4399e-06 Force max component initial, final = 0.80607 6.56136e-06 Final line search alpha, max atom move = 1 6.56136e-06 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45567 | 0.45567 | 0.45567 | 0.0 | 71.40 Neigh | 0.067609 | 0.067609 | 0.067609 | 0.0 | 10.59 Comm | 0.021787 | 0.021787 | 0.021787 | 0.0 | 3.41 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.15 Other | | 0.09198 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 276 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890952 -235.19227 -235.19227 -279.90083 -208.68014 -247.20463 -383.81772 -235.19227 0 1891000 -235.19341 -235.19341 -33.085128 -30.136505 -30.090241 -39.028638 -235.19341 0 1891100 -235.19402 -235.19402 -6.722322 -15.852002 -16.911181 12.596216 -235.19402 0 1891200 -235.19422 -235.19422 8.9132682 11.852055 12.292076 2.5956743 -235.19422 0 1891300 -235.19431 -235.19431 -7.7957336 -7.0278424 -7.007806 -9.3515524 -235.19431 0 1891400 -235.19454 -235.19454 -14.927036 -14.814728 -16.749715 -13.216665 -235.19454 0 1891500 -235.19458 -235.19458 -0.63686409 -1.0739878 0.48725195 -1.3238564 -235.19458 0 1891600 -235.19458 -235.19458 0.089868785 0.22340678 -0.0036513805 0.049850952 -235.19458 0 1891700 -235.19458 -235.19458 -0.0011884542 -0.0026780823 -0.00088908213 1.8017296e-06 -235.19458 0 1891800 -235.19458 -235.19458 -0.0031471352 -0.0041212443 -0.0068028674 0.0014827059 -235.19458 0 1891900 -235.19458 -235.19458 -0.0016478956 -0.00078150465 2.4255721e-06 -0.0041646076 -235.19458 0 1891908 -235.19458 -235.19458 -0.017532314 -0.0175927 -0.013551174 -0.021453066 -235.19458 0 Loop time of 0.601751 on 1 procs for 956 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.192272173 -235.19458069 -235.19458069 Force two-norm initial, final = 1.08325 6.72388e-05 Force max component initial, final = 0.82521 4.61208e-05 Final line search alpha, max atom move = 1 4.61208e-05 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28218 | 0.28218 | 0.28218 | 0.0 | 46.89 Neigh | 0.1979 | 0.1979 | 0.1979 | 0.0 | 32.89 Comm | 0.057181 | 0.057181 | 0.057181 | 0.0 | 9.50 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.13 Other | | 0.06355 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 808 Dangerous builds = 770 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891908 -235.1911 -235.1911 -256.13082 -173.20598 -229.57362 -365.61286 -235.1911 0 1892000 -235.1926 -235.1926 17.58109 23.964496 25.805224 2.9735488 -235.1926 0 1892100 -235.19298 -235.19298 -13.884765 -12.800913 -12.76576 -16.087621 -235.19298 0 1892200 -235.19314 -235.19314 -3.4713756 -8.0235339 -9.0383217 6.6477287 -235.19314 0 1892300 -235.19337 -235.19337 -10.096637 -17.659357 -19.417662 6.7871069 -235.19337 0 1892400 -235.19348 -235.19348 3.7647349 7.0337127 0.68186466 3.5786274 -235.19348 0 1892500 -235.19349 -235.19349 -0.26328131 -0.48212182 -0.26086058 -0.046861514 -235.19349 0 1892600 -235.19349 -235.19349 -0.087220744 -0.11677122 -0.029682335 -0.11520868 -235.19349 0 1892700 -235.19349 -235.19349 -0.0014223643 -0.0026941803 0.0020176067 -0.0035905194 -235.19349 0 1892800 -235.19349 -235.19349 -0.00020240885 0.00069342585 -0.0021969483 0.00089629595 -235.19349 0 1892900 -235.19349 -235.19349 -0.000156808 -6.2692921e-05 -0.00014857379 -0.00025915729 -235.19349 0 1892965 -235.19349 -235.19349 -3.8875447e-08 9.2162898e-07 3.6215709e-07 -1.4004124e-06 -235.19349 0 Loop time of 0.815307 on 1 procs for 1057 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.191097846 -235.193491711 -235.193491711 Force two-norm initial, final = 1.00376 4.34468e-08 Force max component initial, final = 0.785778 9.25659e-09 Final line search alpha, max atom move = 0.5 4.62829e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48026 | 0.48026 | 0.48026 | 0.0 | 58.91 Neigh | 0.21072 | 0.21072 | 0.21072 | 0.0 | 25.85 Comm | 0.031718 | 0.031718 | 0.031718 | 0.0 | 3.89 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.12 Other | | 0.09145 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8427 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8427 Ave neighs/atom = 72.6466 Neighbor list builds = 757 Dangerous builds = 689 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892965 -235.1945 -235.1945 -276.68655 -162.86626 -225.18562 -442.00778 -235.1945 0 1893000 -235.19662 -235.19662 51.691047 31.055494 27.467069 96.550579 -235.19662 0 1893100 -235.19956 -235.19956 -46.483514 -55.030531 -58.24151 -26.178502 -235.19956 0 1893200 -235.20089 -235.20089 -12.338384 -1.2172507 1.2975782 -37.095479 -235.20089 0 1893300 -235.20156 -235.20156 19.212455 12.301206 11.188391 34.147769 -235.20156 0 1893400 -235.20249 -235.20249 -2.8333045 0.39745127 1.0414006 -9.9387655 -235.20249 0 1893500 -235.20255 -235.20255 5.88635 3.7469324 3.385378 10.52674 -235.20255 0 1893600 -235.2026 -235.2026 -6.3489618 -7.6334956 -8.015115 -3.3982748 -235.2026 0 1893700 -235.20289 -235.20289 -3.0927759 0.7352707 1.4938184 -11.507417 -235.20289 0 1893800 -235.20316 -235.20316 -0.85331647 2.7766548 -3.6996645 -1.6369397 -235.20316 0 1893900 -235.20316 -235.20316 -1.5507427 -1.9529536 -1.4402031 -1.2590714 -235.20316 0 1894000 -235.20767 -235.20767 -27.052089 -26.041435 -26.052164 -29.062669 -235.20767 0 1894100 -235.20998 -235.20998 -9.2974321 2.3135177 7.1280365 -37.333851 -235.20998 0 1894200 -235.21049 -235.21049 12.599442 9.812716 8.7222101 19.2634 -235.21049 0 1894300 -235.2109 -235.2109 -15.719549 -21.475325 -24.451051 -1.2322698 -235.2109 0 1894400 -235.21208 -235.21208 16.724408 -4.2253646 28.383718 26.014869 -235.21208 0 1894500 -235.21231 -235.21231 1.1971234 1.524074 1.6842707 0.38302557 -235.21231 0 1894600 -235.21234 -235.21234 0.056229953 0.19118149 0.041585821 -0.064077458 -235.21234 0 1894700 -235.21234 -235.21234 0.37722998 0.74972047 0.49590459 -0.11393513 -235.21234 0 1894800 -235.21234 -235.21234 -0.010468356 -0.0086868887 0.0015553468 -0.024273526 -235.21234 0 1894900 -235.21234 -235.21234 -0.019593524 -0.033784868 -0.016353101 -0.0086426027 -235.21234 0 1895000 -235.21234 -235.21234 -0.00076686987 0.00087301594 -0.0023812876 -0.0007923379 -235.21234 0 1895100 -235.21234 -235.21234 -6.656338e-05 -6.3083413e-05 -7.0153793e-05 -6.6452934e-05 -235.21234 0 1895119 -235.21234 -235.21234 -1.1407308e-05 -3.0576439e-05 -3.5569448e-05 3.1923961e-05 -235.21234 0 Loop time of 1.37355 on 1 procs for 2154 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.19449763 -235.212337963 -235.212337963 Force two-norm initial, final = 1.13003 1.30724e-07 Force max component initial, final = 0.94962 7.64286e-08 Final line search alpha, max atom move = 1 7.64286e-08 Iterations, force evaluations = 2154 4307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64581 | 0.64581 | 0.64581 | 0.0 | 47.02 Neigh | 0.5105 | 0.5105 | 0.5105 | 0.0 | 37.17 Comm | 0.082589 | 0.082589 | 0.082589 | 0.0 | 6.01 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.03 Modify | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.15 Other | | 0.1321 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8299 ave 8299 max 8299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8299 Ave neighs/atom = 71.5431 Neighbor list builds = 2198 Dangerous builds = 1961 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895119 -235.23659 -235.23659 -241.70084 -139.52555 -189.57745 -395.99951 -235.23659 0 1895200 -235.24048 -235.24048 23.823378 25.739338 26.873584 18.857212 -235.24048 0 1895300 -235.24384 -235.24384 -12.71421 -15.494426 -17.536839 -5.1113646 -235.24384 0 1895400 -235.24925 -235.24925 -11.983034 -13.432123 -14.388776 -8.1282035 -235.24925 0 1895500 -235.24969 -235.24969 1.2100223 4.3450699 5.8041695 -6.5191726 -235.24969 0 1895600 -235.25007 -235.25007 -3.1647641 -6.917748 -8.7788715 6.2023271 -235.25007 0 1895700 -235.25019 -235.25019 -2.2029255 -0.12008339 0.83563169 -7.3243247 -235.25019 0 1895800 -235.25028 -235.25028 -5.018219 -5.1440236 -5.2630801 -4.6475533 -235.25028 0 1895900 -235.2504 -235.2504 -0.96338878 2.1899523 -0.16135831 -4.9187603 -235.2504 0 1896000 -235.25043 -235.25043 0.019355286 0.7180355 -0.72265517 0.062685535 -235.25043 0 1896100 -235.25043 -235.25043 0.053999377 0.048772666 0.058093098 0.055132367 -235.25043 0 1896200 -235.25043 -235.25043 1.1950804e-05 -0.00092579996 0.00018925383 0.00077239854 -235.25043 0 1896300 -235.25043 -235.25043 -2.9187908e-06 -5.5426625e-07 4.9318212e-07 -8.6952883e-06 -235.25043 0 1896400 -235.25043 -235.25043 2.6012415e-07 1.9979766e-07 1.7740914e-07 4.0316564e-07 -235.25043 0 1896496 -235.25043 -235.25043 -5.1975145e-08 -7.9658928e-08 -9.3365471e-08 1.7098963e-08 -235.25043 0 Loop time of 0.806364 on 1 procs for 1377 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 = -235.236587186 -235.250433497 -235.250433497 Force two-norm initial, final = 0.996688 2.6894e-10 Force max component initial, final = 0.850472 2.00182e-10 Final line search alpha, max atom move = 1 2.00182e-10 Iterations, force evaluations = 1377 2753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40544 | 0.40544 | 0.40544 | 0.0 | 50.28 Neigh | 0.27299 | 0.27299 | 0.27299 | 0.0 | 33.85 Comm | 0.046837 | 0.046837 | 0.046837 | 0.0 | 5.81 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.03 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.16 Other | | 0.07956 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8426 Ave neighs/atom = 72.6379 Neighbor list builds = 1165 Dangerous builds = 1006 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896496 -235.30765 -235.30765 -190.27854 -46.18747 -118.35038 -406.29777 -235.30765 0 1896500 -235.30837 -235.30837 43.378615 31.761245 28.594137 69.780462 -235.30837 0 1896600 -235.31213 -235.31213 -25.190336 -28.413408 -31.727819 -15.429781 -235.31213 0 1896700 -235.3126 -235.3126 -2.9413413 1.1316952 4.3516585 -14.307378 -235.3126 0 1896800 -235.31275 -235.31275 13.818734 10.02699 7.432943 23.996269 -235.31275 0 1896900 -235.31305 -235.31305 -1.8580253 -2.2874323 -3.3261952 0.039551436 -235.31305 0 1897000 -235.31315 -235.31315 1.5480952 0.33016307 1.89287 2.4212527 -235.31315 0 1897100 -235.31315 -235.31315 -0.057814788 -0.043433752 -0.06532854 -0.06468207 -235.31315 0 1897200 -235.31315 -235.31315 -0.23030805 0.067772438 -0.48048452 -0.27821208 -235.31315 0 1897300 -235.31315 -235.31315 -0.00053469735 0.0056948535 0.0019387029 -0.0092376484 -235.31315 0 1897400 -235.31315 -235.31315 -0.0043541714 -0.0040297552 -0.0064603999 -0.0025723591 -235.31315 0 1897417 -235.31315 -235.31315 -0.00013665188 -0.00016332644 -0.00024361008 -3.0191035e-06 -235.31315 0 Loop time of 0.510424 on 1 procs for 921 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.307648627 -235.313149325 -235.313149325 Force two-norm initial, final = 0.92678 1.0497e-06 Force max component initial, final = 0.871671 5.22506e-07 Final line search alpha, max atom move = 1 5.22506e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26259 | 0.26259 | 0.26259 | 0.0 | 51.45 Neigh | 0.1639 | 0.1639 | 0.1639 | 0.0 | 32.11 Comm | 0.029895 | 0.029895 | 0.029895 | 0.0 | 5.86 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.04 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.16 Other | | 0.05305 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 667 Dangerous builds = 587 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897417 -235.36773 -235.36773 -125.03551 -33.545019 -54.986615 -286.57491 -235.36773 0 1897500 -235.36973 -235.36973 -16.722374 -15.332297 -14.607899 -20.226926 -235.36973 0 1897600 -235.37006 -235.37006 -2.1251632 -4.7755804 -7.4503081 5.8503988 -235.37006 0 1897700 -235.37021 -235.37021 -2.1509172 -3.5765487 -7.1391217 4.2629189 -235.37021 0 1897800 -235.37026 -235.37026 -0.10284254 -0.30117929 0.11266286 -0.12001119 -235.37026 0 1897900 -235.37026 -235.37026 0.18579749 0.59544431 -0.24166291 0.20361107 -235.37026 0 1898000 -235.37026 -235.37026 0.39959683 0.55541768 0.34829429 0.29507851 -235.37026 0 1898100 -235.37026 -235.37026 0.019409446 0.0020669388 0.045611042 0.010550357 -235.37026 0 1898200 -235.37026 -235.37026 -0.039918743 -0.054737848 0.010934905 -0.075953288 -235.37026 0 1898300 -235.37026 -235.37026 0.0017229702 0.0017868355 0.0018297998 0.0015522755 -235.37026 0 1898400 -235.37026 -235.37026 -8.1636348e-05 -5.3544819e-05 -0.00025810258 6.6738349e-05 -235.37026 0 1898479 -235.37026 -235.37026 1.3338075e-07 -1.1914217e-07 4.7904548e-07 4.0238923e-08 -235.37026 0 Loop time of 0.625282 on 1 procs for 1062 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.367733886 -235.370264046 -235.370264046 Force two-norm initial, final = 0.639737 4.95483e-08 Force max component initial, final = 0.614595 1.34492e-08 Final line search alpha, max atom move = 0.5 6.72459e-09 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40358 | 0.40358 | 0.40358 | 0.0 | 64.54 Neigh | 0.11598 | 0.11598 | 0.11598 | 0.0 | 18.55 Comm | 0.028002 | 0.028002 | 0.028002 | 0.0 | 4.48 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.16 Other | | 0.07653 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 504 Dangerous builds = 434 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898479 -235.41184 -235.41184 -117.84475 -76.611562 -37.137504 -239.78518 -235.41184 0 1898500 -235.41259 -235.41259 -11.524026 -24.086779 -34.331022 23.845723 -235.41259 0 1898600 -235.4134 -235.4134 10.952762 12.343355 13.892903 6.6220277 -235.4134 0 1898700 -235.41366 -235.41366 0.26735096 -5.4052293 2.7329003 3.4743819 -235.41366 0 1898800 -235.41368 -235.41368 0.37030835 0.4997859 0.29627197 0.31486717 -235.41368 0 1898900 -235.41368 -235.41368 -0.17807515 -0.29724043 -0.1674523 -0.06953271 -235.41368 0 1899000 -235.41368 -235.41368 0.014410237 -0.0071732832 0.0029673122 0.047436681 -235.41368 0 1899100 -235.41368 -235.41368 0.002721538 0.017563479 -0.010559285 0.0011604194 -235.41368 0 1899200 -235.41368 -235.41368 0.00012323305 -0.00014178396 0.0045011433 -0.0039896602 -235.41368 0 1899300 -235.41368 -235.41368 8.1322393e-07 -0.00012068042 9.4177176e-05 2.8942914e-05 -235.41368 0 1899303 -235.41368 -235.41368 2.3417349e-06 2.7456836e-06 2.0020849e-06 2.2774361e-06 -235.41368 0 Loop time of 0.382642 on 1 procs for 824 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.41184497 -235.413679998 -235.413679998 Force two-norm initial, final = 0.553242 1.15611e-07 Force max component initial, final = 0.514143 4.49403e-08 Final line search alpha, max atom move = 0.5 2.24702e-08 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23489 | 0.23489 | 0.23489 | 0.0 | 61.39 Neigh | 0.080115 | 0.080115 | 0.080115 | 0.0 | 20.94 Comm | 0.020319 | 0.020319 | 0.020319 | 0.0 | 5.31 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.04 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.20 Other | | 0.04639 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 337 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899303 -235.4422 -235.4422 -84.214519 -67.719661 -0.66869566 -184.2552 -235.4422 0 1899400 -235.44374 -235.44374 -0.16064142 -0.018128284 0.021268856 -0.48506484 -235.44374 0 1899500 -235.44376 -235.44376 -0.52128615 -0.44580521 -0.74791291 -0.37014035 -235.44376 0 1899600 -235.44376 -235.44376 0.08655735 0.13230061 0.080459707 0.046911734 -235.44376 0 1899700 -235.44376 -235.44376 -0.005494852 -0.0050588296 -0.0017356632 -0.0096900631 -235.44376 0 1899742 -235.44376 -235.44376 0.00060315986 0.00084126987 0.00215702 -0.0011888103 -235.44376 0 Loop time of 0.265728 on 1 procs for 439 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.442195206 -235.44375787 -235.44375787 Force two-norm initial, final = 0.42854 9.36669e-06 Force max component initial, final = 0.394996 4.62172e-06 Final line search alpha, max atom move = 1 4.62172e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20245 | 0.20245 | 0.20245 | 0.0 | 76.19 Neigh | 0.030153 | 0.030153 | 0.030153 | 0.0 | 11.35 Comm | 0.0093262 | 0.0093262 | 0.0093262 | 0.0 | 3.51 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.15 Other | | 0.02333 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 72.7069 Neighbor list builds = 146 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 : 1899742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899742 -235.46113 -235.46113 -66.294341 -56.169878 11.93483 -154.64798 -235.46113 0 1899800 -235.46268 -235.46268 -6.7760504 -6.5833667 -6.5388885 -7.2058961 -235.46268 0 1899900 -235.46273 -235.46273 -1.7836197 -5.2653162 -6.9770801 6.8915372 -235.46273 0 1900000 -235.46286 -235.46286 -0.44447961 2.4674417 -3.3849071 -0.41597342 -235.46286 0 1900100 -235.46286 -235.46286 -0.078060236 -0.28778956 0.18030739 -0.12669853 -235.46286 0 1900200 -235.46286 -235.46286 -0.020357736 0.040112305 -0.055723493 -0.04546202 -235.46286 0 1900300 -235.46286 -235.46286 -0.012792301 0.013952196 -0.040758949 -0.011570149 -235.46286 0 1900400 -235.46286 -235.46286 -0.0021560872 -0.0056529239 0.00040856354 -0.0012239011 -235.46286 0 1900473 -235.46286 -235.46286 -8.6133593e-05 -0.00014154972 -1.1853215e-05 -0.00010499784 -235.46286 0 Loop time of 0.720916 on 1 procs for 731 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.461126311 -235.462863281 -235.462863281 Force two-norm initial, final = 0.361943 1.9501e-06 Force max component initial, final = 0.33148 3.58568e-07 Final line search alpha, max atom move = 0.5 1.79284e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42966 | 0.42966 | 0.42966 | 0.0 | 59.60 Neigh | 0.17858 | 0.17858 | 0.17858 | 0.0 | 24.77 Comm | 0.039426 | 0.039426 | 0.039426 | 0.0 | 5.47 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.09 Other | | 0.07246 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8450 ave 8450 max 8450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8450 Ave neighs/atom = 72.8448 Neighbor list builds = 380 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900473 -235.47248 -235.47248 -53.255545 -44.113341 13.803532 -129.45683 -235.47248 0 1900500 -235.47413 -235.47413 5.598765 11.743424 14.615579 -9.5627079 -235.47413 0 1900600 -235.47427 -235.47427 -4.1363769 -3.0779753 -2.7654983 -6.5656571 -235.47427 0 1900700 -235.47444 -235.47444 0.40030942 0.64460733 -0.081826956 0.63814788 -235.47444 0 1900800 -235.47445 -235.47445 0.44497577 0.72487047 0.3857938 0.22426303 -235.47445 0 1900900 -235.47445 -235.47445 -0.023926108 -0.011069191 -0.0093546627 -0.051354471 -235.47445 0 1901000 -235.47445 -235.47445 -0.01336633 -0.010790263 -0.017424452 -0.011884273 -235.47445 0 1901100 -235.47445 -235.47445 -0.0070595438 -0.023495699 0.021156822 -0.018839754 -235.47445 0 1901200 -235.47445 -235.47445 0.0023765677 0.0031205493 0.001893848 0.0021153057 -235.47445 0 1901300 -235.47445 -235.47445 0.00053630675 -0.0019603906 0.002445528 0.0011237829 -235.47445 0 1901301 -235.47445 -235.47445 -0.0010291767 -0.0011360222 -0.00069437458 -0.0012571333 -235.47445 0 Loop time of 0.450666 on 1 procs for 828 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472484169 -235.47445246 -235.47445246 Force two-norm initial, final = 0.303053 4.42569e-06 Force max component initial, final = 0.277453 2.69562e-06 Final line search alpha, max atom move = 1 2.69562e-06 Iterations, force evaluations = 828 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26358 | 0.26358 | 0.26358 | 0.0 | 58.49 Neigh | 0.11633 | 0.11633 | 0.11633 | 0.0 | 25.81 Comm | 0.020861 | 0.020861 | 0.020861 | 0.0 | 4.63 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.04 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.18 Other | | 0.04891 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8450 ave 8450 max 8450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8450 Ave neighs/atom = 72.8448 Neighbor list builds = 356 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901301 -235.47887 -235.47887 -32.440063 -33.686481 15.115309 -78.749017 -235.47887 0 1901400 -235.47962 -235.47962 3.8506686 5.2116835 5.2890582 1.0512641 -235.47962 0 1901500 -235.47972 -235.47972 0.51375072 -2.3282383 2.4681422 1.4013482 -235.47972 0 1901600 -235.47972 -235.47972 0.1328889 0.18461628 0.070353488 0.14369694 -235.47972 0 1901700 -235.47972 -235.47972 0.051704992 0.16095825 -0.070232815 0.064389545 -235.47972 0 1901800 -235.47972 -235.47972 0.0011107444 -7.6121877e-05 0.021189407 -0.017781052 -235.47972 0 1901900 -235.47972 -235.47972 0.0062705342 0.00077108193 0.0094904667 0.0085500539 -235.47972 0 1902000 -235.47972 -235.47972 0.0019541427 0.0011717052 0.0025638812 0.0021268416 -235.47972 0 1902100 -235.47972 -235.47972 8.201121e-05 0.00010757166 7.4948113e-05 6.3513859e-05 -235.47972 0 1902200 -235.47972 -235.47972 -3.1684337e-08 -1.2620859e-08 -1.5079174e-07 6.8359587e-08 -235.47972 0 1902300 -235.47972 -235.47972 -8.5947841e-10 -2.5807303e-09 -4.3171813e-10 4.3401322e-10 -235.47972 0 1902305 -235.47972 -235.47972 6.2641216e-09 7.117789e-09 1.5528092e-09 1.0121767e-08 -235.47972 0 Loop time of 0.574977 on 1 procs for 1004 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478871132 -235.479723099 -235.479723099 Force two-norm initial, final = 0.191715 2.67472e-11 Force max component initial, final = 0.168754 2.16969e-11 Final line search alpha, max atom move = 1 2.16969e-11 Iterations, force evaluations = 1004 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39605 | 0.39605 | 0.39605 | 0.0 | 68.88 Neigh | 0.064703 | 0.064703 | 0.064703 | 0.0 | 11.25 Comm | 0.023002 | 0.023002 | 0.023002 | 0.0 | 4.00 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.04 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.17 Other | | 0.09002 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8450 ave 8450 max 8450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8450 Ave neighs/atom = 72.8448 Neighbor list builds = 272 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902305 -235.47831 -235.47831 8.1708518 -22.195109 22.249651 24.458014 -235.47831 0 1902400 -235.4784 -235.4784 -0.090501263 0.18891357 -0.045085068 -0.41533229 -235.4784 0 1902500 -235.4784 -235.4784 -0.040823693 -0.019107042 0.0055694139 -0.10893345 -235.4784 0 1902600 -235.4784 -235.4784 -0.0031478991 -0.006933665 -0.0092086429 0.0066986106 -235.4784 0 1902673 -235.4784 -235.4784 3.2644913e-05 -0.00030116344 -0.00024162744 0.00064072563 -235.4784 0 Loop time of 0.130183 on 1 procs for 368 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 = -235.478307808 -235.47839547 -235.47839547 Force two-norm initial, final = 0.0867606 2.75526e-06 Force max component initial, final = 0.052407 1.37277e-06 Final line search alpha, max atom move = 0.5 6.86387e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10249 | 0.10249 | 0.10249 | 0.0 | 78.73 Neigh | 0.0022717 | 0.0022717 | 0.0022717 | 0.0 | 1.74 Comm | 0.0056813 | 0.0056813 | 0.0056813 | 0.0 | 4.36 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.26 Other | | 0.01935 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902673 -235.47309 -235.47309 11.096433 -33.379778 9.0891828 57.579893 -235.47309 0 1902700 -235.47354 -235.47354 -5.2482038 1.950908 2.5089889 -20.204508 -235.47354 0 1902800 -235.47356 -235.47356 -0.2974077 0.023313285 -0.58523342 -0.33030298 -235.47356 0 1902900 -235.47356 -235.47356 -0.33728844 -0.42088204 -0.18074451 -0.41023877 -235.47356 0 1903000 -235.47356 -235.47356 0.18101166 0.40075499 -0.038929802 0.18120979 -235.47356 0 1903100 -235.47356 -235.47356 0.02445823 -0.0035067689 0.0040294617 0.072851997 -235.47356 0 1903200 -235.47356 -235.47356 0.032673979 0.049370027 0.045400252 0.0032516563 -235.47356 0 1903291 -235.47356 -235.47356 -0.0021774727 -0.0038784206 0.00066063476 -0.0033146322 -235.47356 0 Loop time of 0.294582 on 1 procs for 618 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473086065 -235.473557125 -235.473557125 Force two-norm initial, final = 0.150126 1.1054e-05 Force max component initial, final = 0.123381 8.31273e-06 Final line search alpha, max atom move = 1 8.31273e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23592 | 0.23592 | 0.23592 | 0.0 | 80.09 Neigh | 0.01021 | 0.01021 | 0.01021 | 0.0 | 3.47 Comm | 0.011033 | 0.011033 | 0.011033 | 0.0 | 3.75 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.18 Other | | 0.03678 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 48 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 : 1903291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903291 -235.464 -235.464 -29.83416 -83.181201 -11.220367 4.899087 -235.464 0 1903300 -235.46406 -235.46406 -5.9340568 -1.8214726 -2.709165 -13.271533 -235.46406 0 1903400 -235.46415 -235.46415 0.048098367 0.74288048 -0.28500632 -0.31357906 -235.46415 0 1903500 -235.46415 -235.46415 0.00090600326 -0.016805105 0.035519235 -0.01599612 -235.46415 0 1903600 -235.46415 -235.46415 0.0011518552 -0.018109986 0.0023902582 0.019175294 -235.46415 0 1903700 -235.46415 -235.46415 0.0037476752 0.0027201425 0.0041214304 0.0044014527 -235.46415 0 1903800 -235.46415 -235.46415 0.00011325883 0.0001588892 -0.00016029364 0.00034118092 -235.46415 0 1903900 -235.46415 -235.46415 -2.0040593e-06 -4.0116892e-05 1.2676376e-05 2.1428338e-05 -235.46415 0 1904000 -235.46415 -235.46415 1.2224827e-06 -1.0934947e-06 1.1528078e-06 3.6081351e-06 -235.46415 0 1904022 -235.46415 -235.46415 4.0478014e-07 1.0501693e-06 2.7789391e-06 -2.614768e-06 -235.46415 0 Loop time of 0.311604 on 1 procs for 731 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 = -235.464002667 -235.464151212 -235.464151212 Force two-norm initial, final = 0.181819 8.55798e-09 Force max component initial, final = 0.17824 5.95325e-09 Final line search alpha, max atom move = 1 5.95325e-09 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21514 | 0.21514 | 0.21514 | 0.0 | 69.04 Neigh | 0.037902 | 0.037902 | 0.037902 | 0.0 | 12.16 Comm | 0.015249 | 0.015249 | 0.015249 | 0.0 | 4.89 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.04 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.22 Other | | 0.04248 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 72.431 Neighbor list builds = 178 Dangerous builds = 170 All done Total wall time: 0:19:59 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.91013 4.91013 4.91013 Created orthogonal box = (0 0 0) to (6.01366 3.47199 164.422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.01821 6.94397 8.5046 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 2 1 43 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) = 4.337 | 4.337 | 4.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -234.58565 -234.58565 4599.8392 3290.2484 3290.2484 7219.0207 -234.58565 0 100 -235.33191 -235.33191 1.7235892 -13.325688 -13.325688 31.822143 -235.33191 0 200 -235.33841 -235.33841 -164.97754 -243.97911 -243.97911 -6.9743946 -235.33841 0 300 -235.33935 -235.33935 4.9509212 6.829328 6.829328 1.1941074 -235.33935 0 400 -235.33944 -235.33944 -6.6776705 -5.2048061 -5.2048061 -9.6233993 -235.33944 0 500 -235.33953 -235.33953 -1.7941046 -6.3820947 -6.3820947 7.3818758 -235.33953 0 600 -235.33962 -235.33962 7.1605372 9.5527371 9.5527371 2.3761373 -235.33962 0 700 -235.3397 -235.3397 -6.5592663 -5.3483675 -5.3483675 -8.9810638 -235.3397 0 800 -235.33978 -235.33978 -2.1425725 -6.7948484 -6.7948484 7.1619793 -235.33978 0 900 -235.33986 -235.33986 5.2566127 7.0953537 7.0953537 1.5791306 -235.33986 0 1000 -235.33994 -235.33994 -6.4606101 -5.3792221 -5.3792221 -8.623386 -235.33994 0 1100 -235.34001 -235.34001 -1.7716978 -5.9873608 -5.9873608 6.6596281 -235.34001 0 1200 -235.34009 -235.34009 6.6673349 8.8090364 8.8090364 2.3839319 -235.34009 0 1300 -235.34015 -235.34015 -6.6862764 -6.3084729 -6.3084729 -7.4418833 -235.34015 0 1400 -235.34022 -235.34022 -3.5716927 -9.1793771 -9.1793771 7.6436761 -235.34022 0 1500 -235.34029 -235.34029 6.5918498 8.8239228 8.8239228 2.1277036 -235.34029 0 1600 -235.34035 -235.34035 -5.8533753 -4.9197517 -4.9197517 -7.7206225 -235.34035 0 1700 -235.34041 -235.34041 -2.3135857 -6.7555677 -6.7555677 6.5703783 -235.34041 0 1800 -235.34286 -235.34286 -23.432561 -21.993645 -21.993645 -26.310392 -235.34286 0 1900 -235.34379 -235.34379 -29.960461 -37.124622 -37.124622 -15.63214 -235.34379 0 2000 -235.34397 -235.34397 -4.7224012 -5.8214621 -5.8214621 -2.5242792 -235.34397 0 2100 -235.34419 -235.34419 3.1052062 6.5837002 5.6989107 -2.9669923 -235.34419 0 2200 -235.34428 -235.34428 -3.3285363 -12.232166 5.728156 -3.4815995 -235.34428 0 2300 -235.34444 -235.34444 -0.1123263 -0.11837341 -0.10262202 -0.11598348 -235.34444 0 2400 -235.34444 -235.34444 -0.012335429 -0.0077515373 -0.014838279 -0.014416471 -235.34444 0 2500 -235.34444 -235.34444 -0.0012478488 -0.0031345246 -0.0006808726 7.1850912e-05 -235.34444 0 2600 -235.34444 -235.34444 -0.0021176798 0.0010877948 -0.0020593083 -0.0053815258 -235.34444 0 2700 -235.34444 -235.34444 -0.0026661511 -0.0017473828 -0.0036613292 -0.0025897413 -235.34444 0 2800 -235.34444 -235.34444 -0.003870605 -0.0048677288 -0.0018635507 -0.0048805355 -235.34444 0 2847 -235.34444 -235.34444 6.1702606e-07 -1.6090924e-05 -8.2017816e-06 2.6143784e-05 -235.34444 0 Loop time of 2.35592 on 1 procs for 2847 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.585653499 -235.344443855 -235.344443855 Force two-norm initial, final = 18.7331 1.99807e-07 Force max component initial, final = 15.4684 5.5947e-08 Final line search alpha, max atom move = 0.5 2.79735e-08 Iterations, force evaluations = 2847 5689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97919 | 0.97919 | 0.97919 | 0.0 | 41.56 Neigh | 0.97585 | 0.97585 | 0.97585 | 0.0 | 41.42 Comm | 0.14727 | 0.14727 | 0.14727 | 0.0 | 6.25 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2531 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8494 Ave neighs/atom = 73.2241 Neighbor list builds = 3989 Dangerous builds = 3860 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2847 -235.29989 -235.29989 -1415.1834 -1146.3481 -1179.8186 -1919.3833 -235.29989 0 2900 -235.44488 -235.44488 -35.698701 -73.773561 -75.576064 42.253522 -235.44488 0 3000 -235.44881 -235.44881 25.351502 40.849366 41.594395 -6.3892532 -235.44881 0 3100 -235.45184 -235.45184 -59.337707 -57.330121 -57.234765 -63.448236 -235.45184 0 3200 -235.4542 -235.4542 -24.696521 -51.073569 -52.387228 29.371233 -235.4542 0 3300 -235.45615 -235.45615 18.86892 29.57443 30.112398 -3.0800689 -235.45615 0 3400 -235.45778 -235.45778 -43.943 -42.578829 -42.506219 -46.743954 -235.45778 0 3500 -235.45915 -235.45915 -19.078695 -39.500666 -40.562588 22.827169 -235.45915 0 3600 -235.46034 -235.46034 15.320092 23.652204 24.087813 -1.7797412 -235.46034 0 3700 -235.46139 -235.46139 -35.228156 -34.151471 -34.0902 -37.442798 -235.46139 0 3800 -235.4623 -235.4623 -15.723917 -32.575057 -33.478294 18.8816 -235.4623 0 3900 -235.46312 -235.46312 13.067937 19.924556 20.293215 -1.0139602 -235.46312 0 4000 -235.46387 -235.46387 -29.594603 -28.697967 -28.644568 -31.441275 -235.46387 0 4100 -235.46453 -235.46453 -13.430863 -27.875835 -28.658937 16.242182 -235.46453 0 4200 -235.46514 -235.46514 11.522866 17.404831 17.722779 -0.55901222 -235.46514 0 4300 -235.4657 -235.4657 -25.522861 -24.635033 -24.581764 -27.351787 -235.4657 0 4400 -235.4662 -235.4662 -11.496465 -23.991933 -24.67546 14.177999 -235.4662 0 4500 -235.46667 -235.46667 10.556555 15.817109 16.103431 -0.25087449 -235.46667 0 4600 -235.4671 -235.4671 -22.481657 -21.656489 -21.606126 -24.182355 -235.4671 0 4700 -235.4675 -235.4675 -9.9830935 -21.027663 -21.635865 12.714248 -235.4675 0 4800 -235.46787 -235.46787 9.8929933 14.678319 14.939635 0.061025702 -235.46787 0 4900 -235.46822 -235.46822 -19.918764 -19.071308 -19.020238 -21.664747 -235.46822 0 5000 -235.46855 -235.46855 -8.8951575 -18.851666 -19.394855 11.561048 -235.46855 0 5100 -235.46885 -235.46885 9.2849962 13.597255 13.830035 0.42769864 -235.46885 0 5200 -235.46914 -235.46914 -17.918307 -17.138491 -17.091769 -19.524662 -235.46914 0 5300 -235.46941 -235.46941 -8.0001036 -17.096274 -17.58672 10.682683 -235.46941 0 5400 -235.46967 -235.46967 8.8402558 12.792422 13.003282 0.72506336 -235.46967 0 5500 -235.46991 -235.46991 -16.301672 -15.518795 -15.472799 -17.913421 -235.46991 0 5600 -235.47014 -235.47014 -7.1386965 -15.370576 -15.809892 9.7643778 -235.47014 0 5700 -235.47036 -235.47036 8.6175679 12.348472 12.546226 0.9580058 -235.47036 0 5800 -235.47057 -235.47057 -14.959814 -14.119192 -14.070289 -16.68996 -235.47057 0 5900 -235.47077 -235.47077 -6.4019007 -13.884759 -14.282214 8.9612702 -235.47077 0 6000 -235.47095 -235.47095 8.4471171 11.995308 12.182162 1.1638812 -235.47095 0 6100 -235.47114 -235.47114 -13.850244 -12.962979 -12.91225 -15.675503 -235.47114 0 6200 -235.47131 -235.47131 -5.7919072 -12.653787 -13.014387 8.2924527 -235.47131 0 6300 -235.47147 -235.47147 8.2739778 11.664844 11.841506 1.3155841 -235.47147 0 6400 -235.47163 -235.47163 -12.926461 -11.99885 -11.946578 -14.833954 -235.47163 0 6500 -235.47179 -235.47179 -5.2726701 -11.602018 -11.93209 7.716098 -235.47179 0 6600 -235.47193 -235.47193 8.1210091 11.375365 11.543847 1.4438155 -235.47193 0 6700 -235.47208 -235.47208 -12.102321 -11.151497 -11.098531 -14.056936 -235.47208 0 6800 -235.47221 -235.47221 -4.8804068 -10.811874 -11.119916 7.2905703 -235.47221 0 6900 -235.47235 -235.47235 7.8488818 10.951671 11.111544 1.4834307 -235.47235 0 7000 -235.47248 -235.47248 -11.427062 -10.518413 -10.468211 -13.294561 -235.47248 0 7100 -235.4726 -235.4726 -4.6154964 -10.274644 -10.567165 6.9953196 -235.4726 0 7200 -235.47272 -235.47272 7.5599457 10.523595 10.675736 1.4805065 -235.47272 0 7300 -235.47284 -235.47284 -10.82784 -9.9576899 -9.9098358 -12.615994 -235.47284 0 7400 -235.47295 -235.47295 -4.3419659 -9.7668393 -10.045373 6.7863148 -235.47295 0 7500 -235.47307 -235.47307 7.259794 10.102736 10.247449 1.4291972 -235.47307 0 7600 -235.47317 -235.47317 -10.296695 -9.4601353 -9.414537 -12.015412 -235.47317 0 7700 -235.47328 -235.47328 -4.1131164 -9.3197138 -9.5850877 6.5654523 -235.47328 0 7800 -235.47338 -235.47338 7.0326796 9.8052768 9.9454519 1.3473101 -235.47338 0 7900 -235.47348 -235.47348 -9.7995658 -8.9844943 -8.9404543 -11.473749 -235.47348 0 8000 -235.47358 -235.47358 -3.9056201 -8.9062222 -9.1591522 6.3485143 -235.47358 0 8100 -235.47367 -235.47367 6.7985221 9.4039747 9.5347461 1.4568456 -235.47367 0 8200 -235.47377 -235.47377 -9.3948066 -8.577013 -8.5332321 -11.074175 -235.47377 0 8300 -235.47385 -235.47385 -3.7006268 -8.4966277 -8.7375569 6.1323041 -235.47385 0 8400 -235.47394 -235.47394 6.575522 9.0925336 9.2178474 1.4161848 -235.47394 0 8500 -235.47403 -235.47403 -9.0271204 -8.231089 -8.1889539 -10.661318 -235.47403 0 8600 -235.47411 -235.47411 -3.5194923 -8.1360949 -8.3661591 5.943777 -235.47411 0 8700 -235.47419 -235.47419 6.3794642 8.8162944 8.9366873 1.3854109 -235.47419 0 8800 -235.47427 -235.47427 -8.5868707 -7.8609292 -7.8227435 -10.07694 -235.47427 0 8900 -235.47435 -235.47435 -3.2800645 -7.7194929 -7.939344 5.8186433 -235.47435 0 9000 -235.47443 -235.47443 6.1680463 8.5612826 8.6789936 1.2638627 -235.47443 0 9100 -235.4745 -235.4745 -8.2214439 -7.5096361 -7.472377 -9.6823187 -235.4745 0 9200 -235.47457 -235.47457 -3.1694952 -7.5169174 -7.7313074 5.7397393 -235.47457 0 9300 -235.47465 -235.47465 5.9321609 8.2372987 8.3500479 1.2091361 -235.47465 0 9400 -235.47472 -235.47472 -7.8998928 -7.2017007 -7.1655119 -9.3324657 -235.47472 0 9500 -235.47478 -235.47478 -3.1914757 -7.4229897 -7.629924 5.4784865 -235.47478 0 9600 -235.47485 -235.47485 5.5230145 7.6366276 7.7391112 1.1933047 -235.47485 0 9700 -235.47492 -235.47492 -7.6501634 -6.9144123 -6.8767984 -9.1592795 -235.47492 0 9800 -235.47498 -235.47498 -3.1238668 -7.20774 -7.405859 5.2419986 -235.47498 0 9900 -235.47504 -235.47504 5.4708337 7.4444256 7.5393769 1.4286986 -235.47504 0 10000 -235.47511 -235.47511 -7.4906895 -6.7712625 -6.7347256 -8.9660803 -235.47511 0 10100 -235.47517 -235.47517 -2.974063 -6.8789855 -7.0672851 5.0240817 -235.47517 0 10200 -235.47522 -235.47522 5.5926196 7.5586136 7.652533 1.566712 -235.47522 0 10300 -235.47528 -235.47528 -7.3902015 -6.7782816 -6.7473073 -8.6450155 -235.47528 0 10400 -235.47534 -235.47534 -2.6771694 -6.3591828 -6.5350522 4.8627267 -235.47534 0 10500 -235.4754 -235.4754 5.771512 7.8197956 7.9167252 1.578015 -235.4754 0 10600 -235.47545 -235.47545 -7.0885288 -6.6219892 -6.5982885 -8.0453087 -235.47545 0 10700 -235.47551 -235.47551 -2.51833 -6.1779355 -6.3514456 4.9743912 -235.47551 0 10800 -235.47556 -235.47556 5.6553805 7.7898096 7.890257 1.286075 -235.47556 0 10900 -235.47561 -235.47561 -6.8292326 -6.3647535 -6.3413539 -7.7815905 -235.47561 0 11000 -235.47566 -235.47566 -2.7902953 -6.5951713 -6.7748323 4.9991176 -235.47566 0 11100 -235.47571 -235.47571 4.7420485 6.6180313 6.7060489 0.90206521 -235.47571 0 11200 -235.47576 -235.47576 -6.3077838 -5.7128183 -5.6834722 -7.5270608 -235.47576 0 11300 -235.47581 -235.47581 -2.9887274 -6.8752231 -7.0576584 4.9666993 -235.47581 0 11400 -235.47586 -235.47586 4.6805011 6.4287852 6.5101814 1.1025367 -235.47586 0 11500 -235.47591 -235.47591 -6.122448 -5.505172 -5.4750259 -7.3871462 -235.47591 0 11600 -235.47595 -235.47595 -2.5641658 -6.2407635 -6.4121857 4.9604518 -235.47595 0 11700 -235.476 -235.476 5.3145794 7.1311275 7.2151401 1.5974705 -235.476 0 11800 -235.47604 -235.47604 -6.4406886 -5.8882669 -5.861293 -7.572506 -235.47604 0 11900 -235.47609 -235.47609 -2.4546128 -5.6882066 -5.838205 4.1625731 -235.47609 0 12000 -235.47613 -235.47613 5.2114812 7.0470961 7.131584 1.4557635 -235.47613 0 12100 -235.47617 -235.47617 -6.2747194 -5.7223069 -5.695474 -7.4063772 -235.47617 0 12200 -235.47622 -235.47622 -2.382474 -5.550432 -5.6968275 4.0998377 -235.47622 0 12300 -235.47626 -235.47626 4.5949832 6.0801865 6.1482307 1.5565323 -235.47626 0 12400 -235.4763 -235.4763 -5.6657696 -5.1123623 -5.085695 -6.7992514 -235.4763 0 12500 -235.47634 -235.47634 -2.2838675 -5.661347 -5.816622 4.6263665 -235.47634 0 12600 -235.47638 -235.47638 4.7199273 6.5980267 6.6837913 0.87796369 -235.47638 0 12700 -235.47642 -235.47642 -5.5308078 -5.02762 -5.0034074 -6.561396 -235.47642 0 12800 -235.47645 -235.47645 -2.1526344 -5.4522201 -5.6033166 4.5976336 -235.47645 0 12900 -235.47649 -235.47649 4.6677061 6.48704 6.5697501 0.94632807 -235.47649 0 13000 -235.47653 -235.47653 -5.766356 -5.4232512 -5.4064732 -6.4693437 -235.47653 0 13100 -235.47657 -235.47657 -2.2780049 -5.3318997 -5.4711405 3.9690253 -235.47657 0 13200 -235.4766 -235.4766 3.7383741 5.1110777 5.1732305 0.93081421 -235.4766 0 13300 -235.47664 -235.47664 -5.1386605 -4.6284691 -4.6041728 -6.1833396 -235.47664 0 13400 -235.47668 -235.47668 -1.9282675 -5.2422575 -5.3929125 4.8503674 -235.47668 0 13500 -235.47671 -235.47671 4.53698 6.0209789 6.088026 1.501935 -235.47671 0 13600 -235.47674 -235.47674 -5.3757301 -4.7444357 -4.7145513 -6.6682033 -235.47674 0 13700 -235.47678 -235.47678 -2.1597578 -5.3623013 -5.5078862 4.3909142 -235.47678 0 13800 -235.47681 -235.47681 4.8292844 6.4882209 6.5630084 1.436624 -235.47681 0 13900 -235.47685 -235.47685 -4.9257725 -4.2828128 -4.2525332 -6.2419716 -235.47685 0 14000 -235.47688 -235.47688 -2.2889227 -5.3543845 -5.4931695 3.9807859 -235.47688 0 14100 -235.47691 -235.47691 1.7225437 3.0718204 3.1326852 -1.0368745 -235.47691 0 14200 -235.47989 -235.47989 -5.0269484 -5.5995436 -3.6493904 -5.8319111 -235.47989 0 14300 -235.4799 -235.4799 0.029153355 -0.010791219 -0.0096577659 0.10790905 -235.4799 0 14400 -235.4799 -235.4799 0.39049541 0.47179603 0.29509004 0.40460017 -235.4799 0 14500 -235.47991 -235.47991 0.21025724 0.074216453 -0.15028432 0.70683957 -235.47991 0 14600 -235.47991 -235.47991 0.11513452 0.19879604 -0.13047482 0.27708235 -235.47991 0 14700 -235.47991 -235.47991 0.15953077 0.44720426 0.047246476 -0.01585843 -235.47991 0 14800 -235.47991 -235.47991 -0.060119824 -0.21591152 0.062223069 -0.026671026 -235.47991 0 14900 -235.47991 -235.47991 -0.054984988 -0.047512619 -0.07087582 -0.046566526 -235.47991 0 15000 -235.47991 -235.47991 -0.082407014 -0.071188057 -0.026932183 -0.1491008 -235.47991 0 15100 -235.47991 -235.47991 -0.018466138 0.16401407 -0.078793983 -0.1406185 -235.47991 0 15200 -235.47991 -235.47991 0.070253077 0.079464512 0.086301941 0.044992779 -235.47991 0 15300 -235.47991 -235.47991 -0.00046350548 -0.022279456 -0.060652874 0.081541814 -235.47991 0 15400 -235.47991 -235.47991 -0.067326372 -0.067285341 -0.099121325 -0.035572451 -235.47991 0 15500 -235.47991 -235.47991 0.017175343 0.032794605 -0.029423876 0.048155302 -235.47991 0 15600 -235.47991 -235.47991 0.01640291 0.014321475 0.019635496 0.015251759 -235.47991 0 15700 -235.47991 -235.47991 0.002497143 0.00084231089 0.0026066502 0.004042468 -235.47991 0 15743 -235.47991 -235.47991 -0.00053186728 -0.0014657683 -0.00027786439 0.0001480308 -235.47991 0 Loop time of 11.2622 on 1 procs for 12896 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.299893042 -235.479908331 -235.479908331 Force two-norm initial, final = 5.46889 7.26227e-06 Force max component initial, final = 4.12215 3.13872e-06 Final line search alpha, max atom move = 1 3.13872e-06 Iterations, force evaluations = 12896 25790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.306 | 4.306 | 4.306 | 0.0 | 38.23 Neigh | 5.3136 | 5.3136 | 5.3136 | 0.0 | 47.18 Comm | 0.74314 | 0.74314 | 0.74314 | 0.0 | 6.60 Output | 0.0023131 | 0.0023131 | 0.0023131 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8971 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 21807 Dangerous builds = 21378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15743 -235.47982 -235.47982 0.59547112 -3.820556 3.9996426 1.6073267 -235.47982 0 15800 -235.47982 -235.47982 -0.0014059332 0.0016786047 -0.0063009617 0.00040455729 -235.47982 0 15900 -235.47982 -235.47982 -0.0011483633 -0.001083969 -0.00087856756 -0.0014825534 -235.47982 0 16000 -235.47982 -235.47982 -8.6115228e-06 -1.0328974e-05 -4.0028932e-06 -1.1502701e-05 -235.47982 0 16100 -235.47982 -235.47982 -3.2867292e-07 -3.7261288e-07 -3.6896878e-07 -2.4443709e-07 -235.47982 0 16200 -235.47982 -235.47982 4.4980936e-08 4.3716942e-08 5.6875714e-08 3.4350154e-08 -235.47982 0 16218 -235.47982 -235.47982 2.5181166e-08 4.1127845e-08 1.4787604e-08 1.962805e-08 -235.47982 0 Loop time of 0.163212 on 1 procs for 475 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479824382 -235.479824993 -235.479824993 Force two-norm initial, final = 0.0123813 1.02713e-10 Force max component initial, final = 0.00857014 8.8129e-11 Final line search alpha, max atom move = 1 8.8129e-11 Iterations, force evaluations = 475 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13128 | 0.13128 | 0.13128 | 0.0 | 80.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069623 | 0.0069623 | 0.0069623 | 0.0 | 4.27 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.06 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.26 Other | | 0.02445 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 16218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16218 -235.47959 -235.47959 1.5590791 -3.4147702 3.7391443 4.3528631 -235.47959 0 16300 -235.47959 -235.47959 0.080860614 0.10930217 0.036718581 0.096561091 -235.47959 0 16400 -235.47959 -235.47959 0.0064968249 -0.0057342178 0.0055922869 0.019632406 -235.47959 0 16500 -235.47959 -235.47959 0.009471963 -0.0012858777 0.0035794621 0.026122304 -235.47959 0 16600 -235.47959 -235.47959 7.0441916e-05 -6.3482917e-05 0.00017415626 0.00010065241 -235.47959 0 16700 -235.47959 -235.47959 6.6760792e-07 2.0730097e-06 2.045985e-07 -2.7478442e-07 -235.47959 0 16732 -235.47959 -235.47959 5.1472738e-08 6.9411175e-07 9.9389351e-07 -1.533587e-06 -235.47959 0 Loop time of 0.370946 on 1 procs for 514 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479589218 -235.479591984 -235.479591984 Force two-norm initial, final = 0.0145628 4.2032e-09 Force max component initial, final = 0.00932701 3.28601e-09 Final line search alpha, max atom move = 1 3.28601e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31599 | 0.31599 | 0.31599 | 0.0 | 85.19 Neigh | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.10 Comm | 0.0085709 | 0.0085709 | 0.0085709 | 0.0 | 2.31 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.15 Other | | 0.04537 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8451 ave 8451 max 8451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8451 Ave neighs/atom = 72.8534 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 : 16732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16732 -235.47923 -235.47923 2.2884901 -3.1351672 3.4373285 6.5633088 -235.47923 0 16800 -235.47923 -235.47923 -0.10877883 0.13615648 0.033290403 -0.49578338 -235.47923 0 16900 -235.47923 -235.47923 0.010002306 0.017587026 0.03578141 -0.023361518 -235.47923 0 17000 -235.47923 -235.47923 0.012012499 0.027499831 0.0087833437 -0.00024567679 -235.47923 0 17100 -235.47923 -235.47923 0.00017598253 -0.00069236551 -0.00070910153 0.0019294146 -235.47923 0 17121 -235.47923 -235.47923 -0.00020209924 -0.00032748469 0.00016899453 -0.00044780755 -235.47923 0 Loop time of 0.280984 on 1 procs for 389 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479228792 -235.479234832 -235.479234832 Force two-norm initial, final = 0.0177286 3.38262e-06 Force max component initial, final = 0.0140635 9.5951e-07 Final line search alpha, max atom move = 1 9.5951e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23949 | 0.23949 | 0.23949 | 0.0 | 85.23 Neigh | 0.0020373 | 0.0020373 | 0.0020373 | 0.0 | 0.73 Comm | 0.006041 | 0.006041 | 0.006041 | 0.0 | 2.15 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.14 Other | | 0.03295 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8435 ave 8435 max 8435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8435 Ave neighs/atom = 72.7155 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 : 17121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17121 -235.47877 -235.47877 2.7101408 -3.0513896 3.0596926 8.1221195 -235.47877 0 17200 -235.47878 -235.47878 0.014385334 0.05416153 0.021744743 -0.032750271 -235.47878 0 17300 -235.47878 -235.47878 0.0032569817 -0.0010242968 -0.00037400198 0.011169244 -235.47878 0 17342 -235.47878 -235.47878 0.0038073707 0.0067807471 0.0025500268 0.0020913381 -235.47878 0 Loop time of 0.085001 on 1 procs for 221 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 = -235.478766833 -235.47877615 -235.47877615 Force two-norm initial, final = 0.0203934 2.74206e-05 Force max component initial, final = 0.0174037 1.45301e-05 Final line search alpha, max atom move = 1 1.45301e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066343 | 0.066343 | 0.066343 | 0.0 | 78.05 Neigh | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 1.82 Comm | 0.0037024 | 0.0037024 | 0.0037024 | 0.0 | 4.36 Output | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.03 Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.26 Other | | 0.01315 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17342 -235.47822 -235.47822 2.760858 -3.3059077 2.6165363 8.9719454 -235.47822 0 17400 -235.47823 -235.47823 -0.091794481 -0.26499872 0.46280487 -0.4731896 -235.47823 0 17500 -235.47823 -235.47823 -0.0086588927 -0.010797231 -0.02198049 0.006801043 -235.47823 0 17600 -235.47823 -235.47823 -0.019477363 -0.017608174 -0.019651765 -0.021172151 -235.47823 0 17700 -235.47823 -235.47823 0.00011575428 0.0023239153 -0.0031205841 0.0011439317 -235.47823 0 17800 -235.47823 -235.47823 0.00087809685 -0.0017777167 0.0016906624 0.0027213448 -235.47823 0 17900 -235.47823 -235.47823 0.0018602877 0.004132792 0.0017189961 -0.00027092493 -235.47823 0 18000 -235.47823 -235.47823 -0.00054267925 -0.0007143312 -1.4818617e-05 -0.00089888794 -235.47823 0 18031 -235.47823 -235.47823 -0.00041672491 -0.00018838771 -0.00042600009 -0.00063578692 -235.47823 0 Loop time of 0.245225 on 1 procs for 689 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478222209 -235.478233897 -235.478233897 Force two-norm initial, final = 0.0220533 1.70387e-06 Force max component initial, final = 0.0192248 1.36229e-06 Final line search alpha, max atom move = 1 1.36229e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19446 | 0.19446 | 0.19446 | 0.0 | 79.30 Neigh | 0.0031626 | 0.0031626 | 0.0031626 | 0.0 | 1.29 Comm | 0.010521 | 0.010521 | 0.010521 | 0.0 | 4.29 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.04 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.26 Other | | 0.03634 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18031 -235.47761 -235.47761 2.6405122 -3.5813286 2.1352697 9.3675955 -235.47761 0 18100 -235.47762 -235.47762 0.30480048 0.407744 0.096284983 0.41037247 -235.47762 0 18200 -235.47762 -235.47762 0.11823647 0.086849276 0.1104257 0.15743444 -235.47762 0 18300 -235.47762 -235.47762 0.15413029 0.033915771 0.13330192 0.2951732 -235.47762 0 18400 -235.47762 -235.47762 0.19249058 -0.02348963 -0.067030065 0.66799144 -235.47762 0 18500 -235.47762 -235.47762 0.01959452 0.067716092 0.0013194838 -0.010252016 -235.47762 0 18600 -235.47762 -235.47762 0.0067501859 0.01133521 0.016303255 -0.0073879077 -235.47762 0 18700 -235.47762 -235.47762 0.0020196175 0.0026129647 0.0020075818 0.0014383061 -235.47762 0 18746 -235.47762 -235.47762 -6.2133088e-06 1.4843138e-05 -1.0127438e-05 -2.3355626e-05 -235.47762 0 Loop time of 0.234962 on 1 procs for 715 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.477605621 -235.477618697 -235.477618697 Force two-norm initial, final = 0.0228791 1.1101e-06 Force max component initial, final = 0.0200727 2.45554e-07 Final line search alpha, max atom move = 0.5 1.22777e-07 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18466 | 0.18466 | 0.18466 | 0.0 | 78.59 Neigh | 0.004627 | 0.004627 | 0.004627 | 0.0 | 1.97 Comm | 0.010237 | 0.010237 | 0.010237 | 0.0 | 4.36 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.05 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.25 Other | | 0.03474 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 18 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 : 18746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18746 -235.47692 -235.47692 2.205825 -4.2161838 1.6383649 9.1952939 -235.47692 0 18800 -235.47693 -235.47693 -0.052381139 0.034076834 -0.17210759 -0.019112659 -235.47693 0 18900 -235.47693 -235.47693 0.0069932667 -0.080870833 -0.02897715 0.13082778 -235.47693 0 19000 -235.47693 -235.47693 0.0024099923 0.039749354 -0.035066047 0.00254667 -235.47693 0 19100 -235.47693 -235.47693 -0.14104579 -0.12064117 -0.15123696 -0.15125924 -235.47693 0 19200 -235.47693 -235.47693 0.0011968197 0.00036846997 -0.0040082485 0.0072302376 -235.47693 0 19212 -235.47693 -235.47693 0.004392551 0.0090089245 0.0022000765 0.0019686519 -235.47693 0 Loop time of 0.32939 on 1 procs for 466 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.476920754 -235.476933975 -235.476933975 Force two-norm initial, final = 0.0229105 2.04796e-05 Force max component initial, final = 0.0197036 1.93051e-05 Final line search alpha, max atom move = 1 1.93051e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27458 | 0.27458 | 0.27458 | 0.0 | 83.36 Neigh | 0.00823 | 0.00823 | 0.00823 | 0.0 | 2.50 Comm | 0.019572 | 0.019572 | 0.019572 | 0.0 | 5.94 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.16 Other | | 0.02639 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 32 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 : 19212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19212 -235.47616 -235.47616 1.5664583 -5.0433298 1.1298138 8.612891 -235.47616 0 19300 -235.47618 -235.47618 -0.33436102 -0.5039846 -0.030851532 -0.46824694 -235.47618 0 19400 -235.47618 -235.47618 -0.059782757 -0.077812659 -0.026989648 -0.074545963 -235.47618 0 19500 -235.47618 -235.47618 -0.0051481658 0.0086334434 0.017686757 -0.041764698 -235.47618 0 19600 -235.47618 -235.47618 -0.0024145702 0.0025267673 -0.00027821765 -0.0094922601 -235.47618 0 19700 -235.47618 -235.47618 0.0025588577 0.0024626947 0.0026275269 0.0025863516 -235.47618 0 19799 -235.47618 -235.47618 2.8350764e-05 2.3774126e-05 1.3310545e-05 4.7967621e-05 -235.47618 0 Loop time of 0.215248 on 1 procs for 587 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.476164883 -235.476177335 -235.476177335 Force two-norm initial, final = 0.0224762 1.18375e-07 Force max component initial, final = 0.0184557 1.02781e-07 Final line search alpha, max atom move = 1 1.02781e-07 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16921 | 0.16921 | 0.16921 | 0.0 | 78.61 Neigh | 0.0035682 | 0.0035682 | 0.0035682 | 0.0 | 1.66 Comm | 0.0094113 | 0.0094113 | 0.0094113 | 0.0 | 4.37 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.27 Other | | 0.03242 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 19799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19799 -235.47533 -235.47533 0.77929487 -6.0381923 0.61238951 7.7636874 -235.47533 0 19800 -235.47533 -235.47533 -5.5201465 -5.956168 -4.9955428 -5.6087287 -235.47533 0 19900 -235.47534 -235.47534 -0.066174737 0.10742075 -0.19692404 -0.10902092 -235.47534 0 20000 -235.47534 -235.47534 -0.022355028 0.0050385099 -0.020565026 -0.051538569 -235.47534 0 20100 -235.47534 -235.47534 -0.094333061 -0.173828 -0.062320081 -0.046851097 -235.47534 0 20200 -235.47534 -235.47534 -0.018130959 -0.012477627 -0.022202792 -0.019712458 -235.47534 0 20227 -235.47534 -235.47534 -0.00033239926 -0.0075917416 0.00038012804 0.0062144158 -235.47534 0 Loop time of 0.155897 on 1 procs for 428 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475330072 -235.475341343 -235.475341343 Force two-norm initial, final = 0.0220286 2.56861e-05 Force max component initial, final = 0.0166361 1.62683e-05 Final line search alpha, max atom move = 1 1.62683e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12273 | 0.12273 | 0.12273 | 0.0 | 78.72 Neigh | 0.0025425 | 0.0025425 | 0.0025425 | 0.0 | 1.63 Comm | 0.0067766 | 0.0067766 | 0.0067766 | 0.0 | 4.35 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.06 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.25 Other | | 0.02336 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 12 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 : 20227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20227 -235.47441 -235.47441 -0.42449759 -7.5069774 0.098276094 6.1352086 -235.47441 0 20300 -235.47441 -235.47441 -0.048931751 -0.16711918 0.19140404 -0.17108011 -235.47441 0 20400 -235.47441 -235.47441 -0.042231945 -0.056032654 -0.017572896 -0.053090284 -235.47441 0 20500 -235.47441 -235.47441 -0.020656893 -0.01751705 -0.0262562 -0.018197429 -235.47441 0 20600 -235.47441 -235.47441 0.0097944518 -0.0064971627 0.022753187 0.013127331 -235.47441 0 20645 -235.47441 -235.47441 -0.024527703 -0.026494815 -0.018062296 -0.029025998 -235.47441 0 Loop time of 0.208228 on 1 procs for 418 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.474405208 -235.474413897 -235.474413897 Force two-norm initial, final = 0.0215324 9.43817e-05 Force max component initial, final = 0.016086 6.21945e-05 Final line search alpha, max atom move = 1 6.21945e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17186 | 0.17186 | 0.17186 | 0.0 | 82.53 Neigh | 0.0021932 | 0.0021932 | 0.0021932 | 0.0 | 1.05 Comm | 0.0064924 | 0.0064924 | 0.0064924 | 0.0 | 3.12 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.18 Other | | 0.02725 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 20645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20645 -235.47337 -235.47337 -1.0145308 -8.3064298 -0.41647753 5.6793148 -235.47337 0 20700 -235.47338 -235.47338 -0.031061957 -0.018538793 -0.10404404 0.029396961 -235.47338 0 20800 -235.47338 -235.47338 -0.014495803 0.014674389 0.040888828 -0.099050626 -235.47338 0 20900 -235.47338 -235.47338 -0.011036281 0.046868419 -0.058928205 -0.021049057 -235.47338 0 21000 -235.47338 -235.47338 0.0017123756 0.0043343563 -0.0016112719 0.0024140424 -235.47338 0 21049 -235.47338 -235.47338 -0.0018431493 -0.0060912438 0.0027834032 -0.0022216073 -235.47338 0 Loop time of 0.221169 on 1 procs for 404 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473371645 -235.473380165 -235.473380165 Force two-norm initial, final = 0.0223182 2.40155e-05 Force max component initial, final = 0.017799 1.30529e-05 Final line search alpha, max atom move = 1 1.30529e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1932 | 0.1932 | 0.1932 | 0.0 | 87.35 Neigh | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.47 Comm | 0.0059516 | 0.0059516 | 0.0059516 | 0.0 | 2.69 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.16 Other | | 0.02055 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21049 -235.47222 -235.47222 -2.5585229 -10.198005 -0.89327773 3.4157141 -235.47222 0 21100 -235.47223 -235.47223 -0.10505167 -0.13531342 -0.19065128 0.010809674 -235.47223 0 21200 -235.47223 -235.47223 -0.049703642 0.019162007 -0.06526447 -0.10300846 -235.47223 0 21300 -235.47223 -235.47223 -0.0059411801 0.00034454394 -0.0046664701 -0.013501614 -235.47223 0 21400 -235.47223 -235.47223 -0.0015720913 -0.0020282356 -0.0029802473 0.00029220898 -235.47223 0 21488 -235.47223 -235.47223 0.00016850877 -0.00064775559 0.00025913349 0.0008941484 -235.47223 0 Loop time of 0.185073 on 1 procs for 439 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472221049 -235.472226888 -235.472226888 Force two-norm initial, final = 0.0236094 2.46932e-06 Force max component initial, final = 0.0218522 1.91589e-06 Final line search alpha, max atom move = 1 1.91589e-06 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13483 | 0.13483 | 0.13483 | 0.0 | 72.85 Neigh | 0.0019658 | 0.0019658 | 0.0019658 | 0.0 | 1.06 Comm | 0.0076618 | 0.0076618 | 0.0076618 | 0.0 | 4.14 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.04 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.26 Other | | 0.04007 | | | 21.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 21488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21488 -235.47093 -235.47093 -3.5226702 -11.467242 -1.369885 2.269116 -235.47093 0 21500 -235.47093 -235.47093 0.11693428 0.31728516 0.34414999 -0.31063231 -235.47093 0 21600 -235.47093 -235.47093 -0.044551213 -0.04576152 -0.05816794 -0.029724179 -235.47093 0 21700 -235.47093 -235.47093 0.00099914747 -0.0038127071 -0.0051459736 0.011956123 -235.47093 0 21746 -235.47093 -235.47093 0.0014705773 0.00067544706 -0.0011884726 0.0049247574 -235.47093 0 Loop time of 0.161566 on 1 procs for 258 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.470929569 -235.470934522 -235.470934522 Force two-norm initial, final = 0.0256008 1.1709e-05 Force max component initial, final = 0.0245717 1.05522e-05 Final line search alpha, max atom move = 1 1.05522e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11863 | 0.11863 | 0.11863 | 0.0 | 73.42 Neigh | 0.001713 | 0.001713 | 0.001713 | 0.0 | 1.06 Comm | 0.0037382 | 0.0037382 | 0.0037382 | 0.0 | 2.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.13 Other | | 0.03724 | | | 23.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 21746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21746 -235.46948 -235.46948 -4.7428001 -13.049628 -1.8402793 0.66150642 -235.46948 0 21800 -235.46949 -235.46949 0.0058348837 0.0084652321 0.0089439782 9.5440814e-05 -235.46949 0 21900 -235.46949 -235.46949 -0.00057412671 -0.00066208639 -0.00057800892 -0.00048228481 -235.46949 0 22000 -235.46949 -235.46949 -8.771355e-06 -1.3395894e-05 -7.5191612e-06 -5.3990095e-06 -235.46949 0 22100 -235.46949 -235.46949 -5.9645948e-07 -5.8136523e-07 -5.9103664e-07 -6.1697657e-07 -235.46949 0 22153 -235.46949 -235.46949 1.4199968e-09 -1.7444192e-08 -3.9889737e-09 2.5693156e-08 -235.46949 0 Loop time of 0.143848 on 1 procs for 407 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.469483436 -235.469487333 -235.469487333 Force two-norm initial, final = 0.0285316 6.84974e-11 Force max component initial, final = 0.0279621 5.50517e-11 Final line search alpha, max atom move = 1 5.50517e-11 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11337 | 0.11337 | 0.11337 | 0.0 | 78.81 Neigh | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.91 Comm | 0.006464 | 0.006464 | 0.006464 | 0.0 | 4.49 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.06 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.25 Other | | 0.02227 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 22153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22153 -235.46787 -235.46787 -5.9095801 -14.595466 -2.2943652 -0.8389089 -235.46787 0 22200 -235.46787 -235.46787 -0.016674102 0.030501427 -0.058085742 -0.022437992 -235.46787 0 22300 -235.46787 -235.46787 0.00026515246 -7.3373133e-05 0.013336225 -0.012467394 -235.46787 0 22400 -235.46787 -235.46787 0.00070987318 0.0024162138 0.0025155242 -0.0028021185 -235.46787 0 22500 -235.46787 -235.46787 -0.00072579423 0.00054289641 0.0012170622 -0.0039373414 -235.46787 0 22509 -235.46787 -235.46787 8.1750437e-05 5.7913453e-05 0.00010317683 8.4161026e-05 -235.46787 0 Loop time of 0.136414 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.467865707 -235.467868948 -235.467868948 Force two-norm initial, final = 0.0318825 1.02395e-06 Force max component initial, final = 0.031274 2.95009e-07 Final line search alpha, max atom move = 0.5 1.47505e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1065 | 0.1065 | 0.1065 | 0.0 | 78.07 Neigh | 0.0021477 | 0.0021477 | 0.0021477 | 0.0 | 1.57 Comm | 0.0061722 | 0.0061722 | 0.0061722 | 0.0 | 4.52 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.05 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.25 Other | | 0.02119 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 22509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22509 -235.46606 -235.46606 -7.0504668 -16.137726 -2.7299231 -2.283751 -235.46606 0 22600 -235.46606 -235.46606 -0.0014168544 0.0011701608 0.0059263735 -0.011347098 -235.46606 0 22700 -235.46606 -235.46606 -0.00014468571 0.00025626853 0.00048550664 -0.0011758323 -235.46606 0 22800 -235.46606 -235.46606 -4.2621556e-06 3.2489944e-06 1.0309543e-05 -2.6345005e-05 -235.46606 0 22821 -235.46606 -235.46606 5.6375722e-06 -1.5574919e-05 -1.5559364e-06 3.4043572e-05 -235.46606 0 Loop time of 0.108016 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 = -235.466061177 -235.466064033 -235.466064033 Force two-norm initial, final = 0.0355242 8.93774e-08 Force max component initial, final = 0.034578 7.29415e-08 Final line search alpha, max atom move = 1 7.29415e-08 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084355 | 0.084355 | 0.084355 | 0.0 | 78.09 Neigh | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 1.48 Comm | 0.0054457 | 0.0054457 | 0.0054457 | 0.0 | 5.04 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.05 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.26 Other | | 0.01628 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 22821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22821 -235.46406 -235.46406 -8.2035523 -17.682723 -3.2188961 -3.7090374 -235.46406 0 22900 -235.46406 -235.46406 -0.0065306544 -0.0016489285 0.0079486044 -0.025891639 -235.46406 0 23000 -235.46406 -235.46406 -0.00078676116 -8.4980873e-05 -0.00096167136 -0.0013136312 -235.46406 0 23100 -235.46406 -235.46406 -0.00086448704 -0.00061614133 -0.0012086856 -0.00076863419 -235.46406 0 23113 -235.46406 -235.46406 -0.00034593098 -0.00058240525 1.4143559e-05 -0.00046953125 -235.46406 0 Loop time of 0.0929389 on 1 procs for 292 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.464055475 -235.464058162 -235.464058162 Force two-norm initial, final = 0.0393972 1.60883e-06 Force max component initial, final = 0.0378878 1.24796e-06 Final line search alpha, max atom move = 1 1.24796e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073132 | 0.073132 | 0.073132 | 0.0 | 78.69 Neigh | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 1.73 Comm | 0.0041983 | 0.0041983 | 0.0041983 | 0.0 | 4.52 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.05 Modify | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.22 Other | | 0.01374 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 23113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23113 -235.46184 -235.46184 -9.0726144 -19.025956 -3.3653087 -4.8265784 -235.46184 0 23200 -235.46184 -235.46184 -0.013474718 -0.0093268534 -0.068220834 0.037123532 -235.46184 0 23300 -235.46184 -235.46184 0.01307491 0.035591274 0.010442571 -0.006809114 -235.46184 0 23400 -235.46184 -235.46184 0.0012952143 -0.012321074 0.0041761648 0.012030552 -235.46184 0 23500 -235.46184 -235.46184 -0.0032176277 -0.021827481 0.00072891893 0.011445679 -235.46184 0 23600 -235.46184 -235.46184 -0.00025026498 -0.0002950839 -0.00024916259 -0.00020654846 -235.46184 0 23700 -235.46184 -235.46184 -3.4971318e-05 1.5683749e-06 -3.0447826e-05 -7.6034503e-05 -235.46184 0 23760 -235.46184 -235.46184 -1.8627876e-06 -8.7790195e-06 7.8096933e-07 2.4096874e-06 -235.46184 0 Loop time of 0.243023 on 1 procs for 647 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 = -235.461836518 -235.461839282 -235.461839282 Force two-norm initial, final = 0.0427255 2.17028e-08 Force max component initial, final = 0.040765 1.88111e-08 Final line search alpha, max atom move = 1 1.88111e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19177 | 0.19177 | 0.19177 | 0.0 | 78.91 Neigh | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 0.86 Comm | 0.010675 | 0.010675 | 0.010675 | 0.0 | 4.39 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.04 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.24 Other | | 0.03779 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 23760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23760 -235.45939 -235.45939 -10.160363 -20.47822 -3.8973793 -6.1054885 -235.45939 0 23800 -235.4594 -235.4594 0.42602621 0.46742386 0.49663277 0.31402201 -235.4594 0 23900 -235.4594 -235.4594 -0.032095371 -0.038330645 0.015280445 -0.073235912 -235.4594 0 24000 -235.4594 -235.4594 0.062144305 0.011330678 0.079015605 0.096086634 -235.4594 0 24100 -235.4594 -235.4594 0.0032610039 -0.0081890585 0.0036469442 0.014325126 -235.4594 0 24168 -235.4594 -235.4594 0.00033156873 0.00058636776 7.158891e-06 0.00040117955 -235.4594 0 Loop time of 0.140158 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 = -235.45939485 -235.459397755 -235.459397755 Force two-norm initial, final = 0.0465783 3.85518e-06 Force max component initial, final = 0.0438756 1.2564e-06 Final line search alpha, max atom move = 1 1.2564e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11163 | 0.11163 | 0.11163 | 0.0 | 79.64 Neigh | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.38 Comm | 0.0061228 | 0.0061228 | 0.0061228 | 0.0 | 4.37 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.06 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.26 Other | | 0.02144 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 24168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24168 -235.45672 -235.45672 -11.179519 -21.862029 -4.4292868 -7.2472406 -235.45672 0 24200 -235.45672 -235.45672 -0.23116621 -0.24567822 -0.23230445 -0.21551596 -235.45672 0 24300 -235.45672 -235.45672 0.001313515 0.0047717856 -0.0012670608 0.0004358202 -235.45672 0 24400 -235.45672 -235.45672 -0.00091553397 -0.0032927001 0.0030547341 -0.0025086359 -235.45672 0 24500 -235.45672 -235.45672 -0.00058710171 -0.00074329797 -0.00045035185 -0.0005676553 -235.45672 0 24538 -235.45672 -235.45672 1.0367021e-05 3.7293834e-05 3.5328066e-05 -4.1520838e-05 -235.45672 0 Loop time of 0.155529 on 1 procs for 370 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.45671895 -235.456722113 -235.456722113 Force two-norm initial, final = 0.0502803 2.86306e-07 Force max component initial, final = 0.0468393 8.89543e-08 Final line search alpha, max atom move = 0.5 4.44771e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12316 | 0.12316 | 0.12316 | 0.0 | 79.19 Neigh | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.37 Comm | 0.0067346 | 0.0067346 | 0.0067346 | 0.0 | 4.33 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.04 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.27 Other | | 0.02456 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 24538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24538 -235.4538 -235.4538 -12.002338 -23.092049 -4.7769345 -8.1380304 -235.4538 0 24600 -235.45381 -235.45381 -0.085485635 0.073474809 -0.16341896 -0.16651275 -235.45381 0 24700 -235.45381 -235.45381 0.01350754 0.021157108 -0.012805542 0.032171054 -235.45381 0 24800 -235.45381 -235.45381 0.00072154764 0.010564231 -0.0064598536 -0.0019397346 -235.45381 0 24900 -235.45381 -235.45381 -8.2787662e-05 -0.00048263232 0.00057802257 -0.00034375323 -235.45381 0 25000 -235.45381 -235.45381 6.4413372e-06 2.4672782e-06 1.1318278e-06 1.5724906e-05 -235.45381 0 25100 -235.45381 -235.45381 3.5826098e-07 9.1795886e-07 3.8303211e-07 -2.2620803e-07 -235.45381 0 25200 -235.45381 -235.45381 -3.4205068e-07 -2.4047022e-07 -4.1588831e-07 -3.6979352e-07 -235.45381 0 25227 -235.45381 -235.45381 1.8151723e-07 1.4193608e-07 2.0534048e-07 1.9727514e-07 -235.45381 0 Loop time of 0.247704 on 1 procs for 689 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.453801578 -235.453805064 -235.453805064 Force two-norm initial, final = 0.0534719 6.85783e-10 Force max component initial, final = 0.0494733 4.39894e-10 Final line search alpha, max atom move = 1 4.39894e-10 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19723 | 0.19723 | 0.19723 | 0.0 | 79.62 Neigh | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.23 Comm | 0.011124 | 0.011124 | 0.011124 | 0.0 | 4.49 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.05 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.26 Other | | 0.03804 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 25227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25227 -235.45064 -235.45064 -12.737962 -24.16989 -5.1607984 -8.8831984 -235.45064 0 25300 -235.45064 -235.45064 0.20805505 0.16151965 0.19088846 0.27175705 -235.45064 0 25400 -235.45064 -235.45064 -0.033084997 -0.050496592 -0.0033539505 -0.045404447 -235.45064 0 25500 -235.45064 -235.45064 -0.0066443833 -0.034043203 0.012112094 0.0019979595 -235.45064 0 25600 -235.45064 -235.45064 0.0053146132 0.0029212298 0.0045095992 0.0085130105 -235.45064 0 25700 -235.45064 -235.45064 0.00053013648 -0.0034990981 -0.0017383079 0.0068278155 -235.45064 0 25769 -235.45064 -235.45064 -0.00058470421 -0.00091980613 -0.0001457421 -0.00068856441 -235.45064 0 Loop time of 0.186688 on 1 procs for 542 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 = -235.450637281 -235.450641084 -235.450641084 Force two-norm initial, final = 0.0562908 2.98822e-06 Force max component initial, final = 0.0517811 1.97072e-06 Final line search alpha, max atom move = 1 1.97072e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14889 | 0.14889 | 0.14889 | 0.0 | 79.76 Neigh | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.21 Comm | 0.0082676 | 0.0082676 | 0.0082676 | 0.0 | 4.43 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.05 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.27 Other | | 0.02854 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 25769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25769 -235.44722 -235.44722 -13.39988 -25.136796 -5.5394033 -9.52344 -235.44722 0 25800 -235.44723 -235.44723 0.14228253 -0.043468181 0.23672416 0.2335916 -235.44723 0 25900 -235.44723 -235.44723 0.010340994 0.019550966 -0.0020850898 0.013557106 -235.44723 0 26000 -235.44723 -235.44723 -0.0077623437 -0.0052601867 -0.010274099 -0.007752745 -235.44723 0 26077 -235.44723 -235.44723 8.2607377e-05 -0.00027712531 0.0001268912 0.00039805623 -235.44723 0 Loop time of 0.112955 on 1 procs for 308 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.447222822 -235.447226933 -235.447226933 Force two-norm initial, final = 0.0588225 1.08847e-06 Force max component initial, final = 0.0538509 8.5272e-07 Final line search alpha, max atom move = 1 8.5272e-07 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089195 | 0.089195 | 0.089195 | 0.0 | 78.96 Neigh | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.48 Comm | 0.0050714 | 0.0050714 | 0.0050714 | 0.0 | 4.49 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.04 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.26 Other | | 0.01781 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 26077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26077 -235.44356 -235.44356 -13.928282 -25.941304 -5.8924399 -9.9511021 -235.44356 0 26100 -235.44356 -235.44356 0.094585244 -0.27197255 0.81865179 -0.26292351 -235.44356 0 26200 -235.44356 -235.44356 -0.039334929 -0.020557201 -0.024674349 -0.072773236 -235.44356 0 26300 -235.44356 -235.44356 -0.020184128 -0.012763737 -0.02906503 -0.018723618 -235.44356 0 26400 -235.44356 -235.44356 -0.028907505 -0.041900736 -0.039802868 -0.0050189094 -235.44356 0 26500 -235.44356 -235.44356 0.0016045619 0.0011365832 0.0027246846 0.00095241776 -235.44356 0 26600 -235.44356 -235.44356 -0.001164212 6.209968e-05 -0.0024302867 -0.0011244489 -235.44356 0 26700 -235.44356 -235.44356 -2.5457896e-05 0.00018914368 -7.3314557e-05 -0.00019220281 -235.44356 0 26730 -235.44356 -235.44356 -1.4712325e-07 4.8443155e-06 -1.4911389e-05 9.625704e-06 -235.44356 0 Loop time of 0.328369 on 1 procs for 653 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.443557559 -235.443561919 -235.443561919 Force two-norm initial, final = 0.060872 4.56896e-08 Force max component initial, final = 0.0555727 3.1941e-08 Final line search alpha, max atom move = 1 3.1941e-08 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27013 | 0.27013 | 0.27013 | 0.0 | 82.26 Neigh | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.16 Comm | 0.0093999 | 0.0093999 | 0.0093999 | 0.0 | 2.86 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.04 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.17 Other | | 0.04763 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 26730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26730 -235.43964 -235.43964 -14.332217 -26.572594 -6.2306439 -10.193413 -235.43964 0 26800 -235.43965 -235.43965 0.036750748 0.35046779 0.59092792 -0.83114347 -235.43965 0 26900 -235.43965 -235.43965 0.0024734156 0.00098518188 -0.010767472 0.017202537 -235.43965 0 27000 -235.43965 -235.43965 -0.027102874 -0.0017077274 -0.033233527 -0.046367367 -235.43965 0 27100 -235.43965 -235.43965 -0.0045955199 0.038146811 -0.02477472 -0.027158651 -235.43965 0 27200 -235.43965 -235.43965 -0.0030810625 -0.0061601407 -0.0075615955 0.0044785486 -235.43965 0 27300 -235.43965 -235.43965 -0.000248634 -0.00016606053 -0.00029557302 -0.00028426844 -235.43965 0 27400 -235.43965 -235.43965 -0.00031049989 -0.00027770263 -0.00026558442 -0.0003882126 -235.43965 0 27500 -235.43965 -235.43965 1.3112453e-05 1.7816102e-06 3.1781671e-05 5.7740763e-06 -235.43965 0 27600 -235.43965 -235.43965 5.1439982e-06 1.4246579e-05 7.6886465e-06 -6.5032309e-06 -235.43965 0 27623 -235.43965 -235.43965 -7.3041804e-06 1.622267e-07 -3.7117802e-06 -1.8362988e-05 -235.43965 0 Loop time of 0.324303 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.439643211 -235.439647756 -235.439647756 Force two-norm initial, final = 0.0624398 4.02061e-08 Force max component initial, final = 0.0569233 3.93348e-08 Final line search alpha, max atom move = 1 3.93348e-08 Iterations, force evaluations = 893 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25778 | 0.25778 | 0.25778 | 0.0 | 79.49 Neigh | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.25 Comm | 0.014281 | 0.014281 | 0.014281 | 0.0 | 4.40 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.05 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.27 Other | | 0.05042 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 27623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27623 -235.43548 -235.43548 -14.61239 -27.014094 -6.5604286 -10.262648 -235.43548 0 27700 -235.43549 -235.43549 0.0053053515 -0.054752699 0.056107713 0.01456104 -235.43549 0 27800 -235.43549 -235.43549 -0.0010440696 -0.027632426 0.0021148624 0.022385355 -235.43549 0 27900 -235.43549 -235.43549 -3.9152051e-06 0.0066173944 0.00025476858 -0.0068839086 -235.43549 0 28000 -235.43549 -235.43549 -0.00067547599 -0.0009221267 -0.00033873075 -0.00076557052 -235.43549 0 28100 -235.43549 -235.43549 1.6829907e-06 5.4783659e-06 1.9118024e-06 -2.3411962e-06 -235.43549 0 28130 -235.43549 -235.43549 -9.6868367e-09 -1.5023563e-07 1.286273e-07 -7.4521737e-09 -235.43549 0 Loop time of 0.158236 on 1 procs for 507 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.435484233 -235.435488895 -235.435488895 Force two-norm initial, final = 0.0635071 1.21398e-09 Force max component initial, final = 0.0578672 3.93876e-10 Final line search alpha, max atom move = 0.5 1.96938e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12684 | 0.12684 | 0.12684 | 0.0 | 80.16 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.48 Comm | 0.0068662 | 0.0068662 | 0.0068662 | 0.0 | 4.34 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.05 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.26 Other | | 0.02327 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 28130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28130 -235.43109 -235.43109 -14.788327 -27.25009 -6.9027705 -10.21212 -235.43109 0 28200 -235.43109 -235.43109 -0.022420734 -0.11610073 0.0085349632 0.040303568 -235.43109 0 28300 -235.43109 -235.43109 -0.012668985 -0.054469797 -0.052768268 0.06923111 -235.43109 0 28400 -235.43109 -235.43109 -0.023109854 -0.026567854 -0.042091343 -0.00067036493 -235.43109 0 28491 -235.43109 -235.43109 2.2215155e-07 4.3458498e-06 -2.4775195e-06 -1.2018757e-06 -235.43109 0 Loop time of 0.136121 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.431088012 -235.431092728 -235.431092728 Force two-norm initial, final = 0.0640966 6.6807e-07 Force max component initial, final = 0.0583708 1.12892e-07 Final line search alpha, max atom move = 0.5 5.64462e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10767 | 0.10767 | 0.10767 | 0.0 | 79.10 Neigh | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.60 Comm | 0.0060246 | 0.0060246 | 0.0060246 | 0.0 | 4.43 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.03 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.25 Other | | 0.02122 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 28491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28491 -235.42647 -235.42647 -14.85965 -27.264729 -7.2621635 -10.052057 -235.42647 0 28500 -235.42647 -235.42647 -2.3338925 -2.5024236 -1.7900577 -2.7091961 -235.42647 0 28600 -235.42647 -235.42647 -0.01249175 -0.051900613 0.034799954 -0.020374591 -235.42647 0 28700 -235.42647 -235.42647 -0.0098678735 -0.061397487 0.032705798 -0.00091193206 -235.42647 0 28800 -235.42647 -235.42647 -0.0087413532 -0.054867376 -0.014416697 0.043060013 -235.42647 0 28900 -235.42647 -235.42647 -0.0050968405 -0.011013746 -0.0035720328 -0.00070474294 -235.42647 0 29000 -235.42647 -235.42647 -4.4215611e-05 -4.3875406e-05 -4.4787625e-05 -4.3983803e-05 -235.42647 0 29069 -235.42647 -235.42647 4.0460722e-07 1.135649e-05 -8.894646e-06 -1.248022e-06 -235.42647 0 Loop time of 0.195455 on 1 procs for 578 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.426465215 -235.426469926 -235.426469926 Force two-norm initial, final = 0.0641926 3.11356e-08 Force max component initial, final = 0.0584002 2.43271e-08 Final line search alpha, max atom move = 1 2.43271e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15461 | 0.15461 | 0.15461 | 0.0 | 79.10 Neigh | 0.0022376 | 0.0022376 | 0.0022376 | 0.0 | 1.14 Comm | 0.0086622 | 0.0086622 | 0.0086622 | 0.0 | 4.43 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.26 Other | | 0.02935 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 29069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29069 -235.42163 -235.42163 -14.7764 -27.042059 -7.6017901 -9.6853525 -235.42163 0 29100 -235.42163 -235.42163 -0.79063123 -0.74171184 -1.0419173 -0.58826455 -235.42163 0 29200 -235.42163 -235.42163 0.0019115703 -0.081655327 -0.054154035 0.14154407 -235.42163 0 29300 -235.42163 -235.42163 0.0064515665 0.015728211 0.041386383 -0.037759895 -235.42163 0 29400 -235.42163 -235.42163 0.033084552 0.011060643 0.062947411 0.025245603 -235.42163 0 29475 -235.42163 -235.42163 0.001033038 0.0043428931 0.00089658346 -0.0021403627 -235.42163 0 Loop time of 0.16291 on 1 procs for 406 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.421629692 -235.421634349 -235.421634349 Force two-norm initial, final = 0.0636839 1.20236e-05 Force max component initial, final = 0.0579213 9.30273e-06 Final line search alpha, max atom move = 1 9.30273e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12897 | 0.12897 | 0.12897 | 0.0 | 79.16 Neigh | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.37 Comm | 0.0071337 | 0.0071337 | 0.0071337 | 0.0 | 4.38 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.04 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.25 Other | | 0.02575 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 29475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29475 -235.4166 -235.4166 -14.507363 -26.531226 -7.9185763 -9.0722869 -235.4166 0 29500 -235.4166 -235.4166 0.037247352 0.013763706 0.15675712 -0.058778773 -235.4166 0 29600 -235.4166 -235.4166 0.31913599 0.79276484 0.23069223 -0.066049093 -235.4166 0 29700 -235.4166 -235.4166 0.046506269 0.0062593608 0.068274474 0.064984971 -235.4166 0 29800 -235.4166 -235.4166 0.063234363 0.0017253566 0.060065762 0.12791197 -235.4166 0 29900 -235.4166 -235.4166 -0.00021946296 -0.0030067458 -0.00082373085 0.0031720878 -235.4166 0 30000 -235.4166 -235.4166 -7.5390613e-05 -7.5142183e-05 -0.00010275893 -4.8270722e-05 -235.4166 0 30100 -235.4166 -235.4166 -9.2874455e-09 -1.2495566e-07 -3.3363329e-08 1.3045665e-07 -235.4166 0 30200 -235.4166 -235.4166 -6.2099617e-09 2.5925036e-08 -3.9819724e-08 -4.7351971e-09 -235.4166 0 30221 -235.4166 -235.4166 3.6719499e-10 6.1999118e-10 -1.5381312e-10 6.354069e-10 -235.4166 0 Loop time of 0.314474 on 1 procs for 746 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.41659844 -235.416603016 -235.416603016 Force two-norm initial, final = 0.0624572 4.14311e-12 Force max component initial, final = 0.0568252 1.36085e-12 Final line search alpha, max atom move = 1 1.36085e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26017 | 0.26017 | 0.26017 | 0.0 | 82.73 Neigh | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.50 Comm | 0.011631 | 0.011631 | 0.011631 | 0.0 | 3.70 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.05 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.21 Other | | 0.04029 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 30221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30221 -235.41139 -235.41139 -14.019156 -25.708256 -8.2004871 -8.1487241 -235.41139 0 30300 -235.4114 -235.4114 0.06836439 0.073839305 0.14099976 -0.0097458993 -235.4114 0 30400 -235.4114 -235.4114 -0.002077639 -0.007315365 0.0074912289 -0.006408781 -235.4114 0 30500 -235.4114 -235.4114 0.00040515846 -0.0006830496 0.0010075739 0.00089095109 -235.4114 0 30600 -235.4114 -235.4114 -6.4247382e-05 -0.00025501163 0.00017431873 -0.00011204925 -235.4114 0 30624 -235.4114 -235.4114 2.0365432e-05 1.7443473e-05 2.2547681e-05 2.1105143e-05 -235.4114 0 Loop time of 0.226977 on 1 procs for 403 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.411393337 -235.411397889 -235.411397889 Force two-norm initial, final = 0.0604451 1.64417e-07 Force max component initial, final = 0.0550608 4.8288e-08 Final line search alpha, max atom move = 0.5 2.4144e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16362 | 0.16362 | 0.16362 | 0.0 | 72.09 Neigh | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.46 Comm | 0.0070453 | 0.0070453 | 0.0070453 | 0.0 | 3.10 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.18 Other | | 0.05479 | | | 24.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 30624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30624 -235.40604 -235.40604 -13.415848 -24.699642 -8.4434718 -7.1044316 -235.40604 0 30700 -235.40604 -235.40604 -0.38162712 -0.60204413 -0.13662249 -0.40621475 -235.40604 0 30800 -235.40604 -235.40604 -0.015616038 -0.035025359 0.046377768 -0.058200523 -235.40604 0 30900 -235.40604 -235.40604 -0.018064915 -0.046081501 -0.0098058567 0.0016926117 -235.40604 0 31000 -235.40604 -235.40604 -0.021989031 -0.029617317 -0.013547683 -0.022802092 -235.40604 0 31095 -235.40604 -235.40604 9.7722515e-07 -1.9600068e-05 -1.0048961e-05 3.2580705e-05 -235.40604 0 Loop time of 0.177424 on 1 procs for 471 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.406038515 -235.406043158 -235.406043158 Force two-norm initial, final = 0.0580424 9.61776e-08 Force max component initial, final = 0.0528989 6.97735e-08 Final line search alpha, max atom move = 1 6.97735e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1402 | 0.1402 | 0.1402 | 0.0 | 79.02 Neigh | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.66 Comm | 0.0078022 | 0.0078022 | 0.0078022 | 0.0 | 4.40 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.04 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.25 Other | | 0.02773 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 31095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31095 -235.40056 -235.40056 -12.62311 -23.372617 -8.663107 -5.8336077 -235.40056 0 31100 -235.40056 -235.40056 -1.9774392 -0.31857237 -3.6197189 -1.9940263 -235.40056 0 31200 -235.40057 -235.40057 -0.16464256 -0.09587624 -0.17020408 -0.22784736 -235.40057 0 31300 -235.40057 -235.40057 0.00017989184 0.0036252009 0.0039560388 -0.0070415642 -235.40057 0 31400 -235.40057 -235.40057 -0.00052090643 -0.0004896484 -0.00073741968 -0.00033565123 -235.40057 0 31467 -235.40057 -235.40057 -4.5980644e-08 2.8423365e-07 -1.5114552e-07 -2.7103006e-07 -235.40057 0 Loop time of 0.1425 on 1 procs for 372 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.400561625 -235.400566551 -235.400566551 Force two-norm initial, final = 0.0549798 4.46975e-08 Force max component initial, final = 0.0500552 8.70107e-09 Final line search alpha, max atom move = 0.5 4.35054e-09 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11242 | 0.11242 | 0.11242 | 0.0 | 78.89 Neigh | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.81 Comm | 0.006387 | 0.006387 | 0.006387 | 0.0 | 4.48 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.04 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.26 Other | | 0.02211 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 31467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31467 -235.39499 -235.39499 -11.650664 -21.741194 -8.8518202 -4.3589778 -235.39499 0 31500 -235.395 -235.395 0.25425672 0.32511594 0.31478968 0.12286453 -235.395 0 31600 -235.395 -235.395 0.0066360652 0.0052424292 0.0084646315 0.0062011348 -235.395 0 31700 -235.395 -235.395 0.001612063 0.005771485 -0.0055693477 0.0046340518 -235.395 0 31800 -235.395 -235.395 0.00017298809 0.00065620077 -6.2500443e-05 -7.4736059e-05 -235.395 0 31806 -235.395 -235.395 3.4992434e-05 4.1096365e-05 6.4743532e-05 -8.6259337e-07 -235.395 0 Loop time of 0.125556 on 1 procs for 339 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394994643 -235.395000151 -235.395000151 Force two-norm initial, final = 0.0513619 1.90893e-07 Force max component initial, final = 0.04656 1.38646e-07 Final line search alpha, max atom move = 1 1.38646e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098719 | 0.098719 | 0.098719 | 0.0 | 78.63 Neigh | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 1.22 Comm | 0.0055466 | 0.0055466 | 0.0055466 | 0.0 | 4.42 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.05 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.24 Other | | 0.01938 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 31806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31806 -235.38937 -235.38937 -10.479382 -19.78473 -8.9823571 -2.6710578 -235.38937 0 31900 -235.38938 -235.38938 0.097240628 0.0089995761 0.093242744 0.18947956 -235.38938 0 32000 -235.38938 -235.38938 0.0016499641 0.0099557441 0.0016765268 -0.0066823785 -235.38938 0 32057 -235.38938 -235.38938 -0.013741845 -0.018011259 -0.01424777 -0.008966508 -235.38938 0 Loop time of 0.0910959 on 1 procs for 251 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.38937366 -235.38938017 -235.38938017 Force two-norm initial, final = 0.0472298 5.29123e-05 Force max component initial, final = 0.042369 3.85726e-05 Final line search alpha, max atom move = 1 3.85726e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071834 | 0.071834 | 0.071834 | 0.0 | 78.86 Neigh | 0.00121 | 0.00121 | 0.00121 | 0.0 | 1.33 Comm | 0.0040538 | 0.0040538 | 0.0040538 | 0.0 | 4.45 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.06 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.27 Other | | 0.0137 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 32057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32057 -235.38374 -235.38374 -7.3207997 -15.747036 -7.2320946 1.0167314 -235.38374 0 32100 -235.38375 -235.38375 0.0088635288 0.025925502 0.0072958436 -0.0066307589 -235.38375 0 32192 -235.38375 -235.38375 -0.00033714059 -0.0012317594 0.00051921597 -0.00029887835 -235.38375 0 Loop time of 0.0546072 on 1 procs for 135 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.383740189 -235.38374822 -235.38374822 Force two-norm initial, final = 0.0377778 5.06505e-06 Force max component initial, final = 0.0337214 2.63782e-06 Final line search alpha, max atom move = 1 2.63782e-06 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040248 | 0.040248 | 0.040248 | 0.0 | 73.71 Neigh | 0.0039053 | 0.0039053 | 0.0039053 | 0.0 | 7.15 Comm | 0.0025294 | 0.0025294 | 0.0025294 | 0.0 | 4.63 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.23 Other | | 0.007777 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 14 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 : 32192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32192 -235.37814 -235.37814 -5.7198572 -13.092162 -7.203303 3.135894 -235.37814 0 32200 -235.37814 -235.37814 -2.4350082 1.0245486 -1.2975218 -7.0320515 -235.37814 0 32300 -235.37815 -235.37815 0.023870302 0.021429427 0.023404549 0.02677693 -235.37815 0 32400 -235.37815 -235.37815 0.00032166842 -0.0026800538 -0.00025415604 0.0038992151 -235.37815 0 32440 -235.37815 -235.37815 0.0058809004 0.0086992313 0.0063103381 0.002633132 -235.37815 0 Loop time of 0.0931981 on 1 procs for 248 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 = -235.378140482 -235.378150965 -235.378150965 Force two-norm initial, final = 0.0336101 2.54926e-05 Force max component initial, final = 0.0280356 1.86289e-05 Final line search alpha, max atom move = 1 1.86289e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07138 | 0.07138 | 0.07138 | 0.0 | 76.59 Neigh | 0.0035186 | 0.0035186 | 0.0035186 | 0.0 | 3.78 Comm | 0.0043206 | 0.0043206 | 0.0043206 | 0.0 | 4.64 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.05 Modify | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.23 Other | | 0.01372 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32440 -235.37262 -235.37262 -4.1393654 -10.330288 -7.3100441 5.2222363 -235.37262 0 32500 -235.37264 -235.37264 -0.0018317215 -0.018082604 -0.0023262475 0.014913687 -235.37264 0 32600 -235.37264 -235.37264 -0.0090938237 -0.0075975615 -0.0078457416 -0.011838168 -235.37264 0 32700 -235.37264 -235.37264 -0.0080195333 -0.025116511 0.022340312 -0.0212824 -235.37264 0 32735 -235.37264 -235.37264 0.0054475438 0.015910359 0.00098498364 -0.00055271125 -235.37264 0 Loop time of 0.10912 on 1 procs for 295 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 = -235.372624075 -235.372637943 -235.372637943 Force two-norm initial, final = 0.0306352 3.44796e-05 Force max component initial, final = 0.022121 3.40702e-05 Final line search alpha, max atom move = 1 3.40702e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080092 | 0.080092 | 0.080092 | 0.0 | 73.40 Neigh | 0.0085113 | 0.0085113 | 0.0085113 | 0.0 | 7.80 Comm | 0.0051177 | 0.0051177 | 0.0051177 | 0.0 | 4.69 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.25 Other | | 0.01508 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 38 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 : 32735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32735 -235.36724 -235.36724 -2.4210291 -7.3119685 -7.3703337 7.419215 -235.36724 0 32800 -235.36726 -235.36726 -0.040488179 0.088690394 -0.149718 -0.060436929 -235.36726 0 32900 -235.36726 -235.36726 0.0057740562 0.018264983 0.0040343873 -0.0049772022 -235.36726 0 32946 -235.36726 -235.36726 0.00036329682 0.0010381152 -0.002057081 0.0021088563 -235.36726 0 Loop time of 0.0952611 on 1 procs for 211 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.367244639 -235.367262943 -235.367262943 Force two-norm initial, final = 0.0291095 7.26598e-06 Force max component initial, final = 0.0158872 4.51559e-06 Final line search alpha, max atom move = 1 4.51559e-06 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065795 | 0.065795 | 0.065795 | 0.0 | 69.07 Neigh | 0.01169 | 0.01169 | 0.01169 | 0.0 | 12.27 Comm | 0.0046496 | 0.0046496 | 0.0046496 | 0.0 | 4.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.22 Other | | 0.01288 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 56 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 : 32946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32946 -235.36206 -235.36206 -0.60920357 -4.11767 -7.3913383 9.6813976 -235.36206 0 33000 -235.36208 -235.36208 0.08450353 0.042646713 0.11539694 0.095466939 -235.36208 0 33100 -235.36208 -235.36208 -0.06372046 -0.16860138 -0.057562473 0.035002472 -235.36208 0 33200 -235.36208 -235.36208 -0.022386891 -0.041655576 -0.058287798 0.032782701 -235.36208 0 33300 -235.36208 -235.36208 0.024530682 0.046414417 -0.025516617 0.052694245 -235.36208 0 33400 -235.36208 -235.36208 7.2747613e-06 4.7660264e-05 6.2452286e-05 -8.8288266e-05 -235.36208 0 33500 -235.36208 -235.36208 -6.6841486e-08 -7.2584522e-07 4.1798349e-07 1.0733728e-07 -235.36208 0 33505 -235.36208 -235.36208 -4.5652762e-07 -1.5486989e-06 4.8607781e-07 -3.0696179e-07 -235.36208 0 Loop time of 0.204763 on 1 procs for 559 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.362059823 -235.362083743 -235.362083743 Force two-norm initial, final = 0.029718 3.73282e-09 Force max component initial, final = 0.0207312 3.3162e-09 Final line search alpha, max atom move = 1 3.3162e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16147 | 0.16147 | 0.16147 | 0.0 | 78.85 Neigh | 0.0026526 | 0.0026526 | 0.0026526 | 0.0 | 1.30 Comm | 0.0089366 | 0.0089366 | 0.0089366 | 0.0 | 4.36 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.05 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.25 Other | | 0.03109 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 33505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33505 -235.35713 -235.35713 1.5415123 -0.49721069 -7.0411221 12.16287 -235.35713 0 33600 -235.35716 -235.35716 0.13707085 -0.4787541 0.49433528 0.39563137 -235.35716 0 33700 -235.35716 -235.35716 -0.010378021 -0.0076349654 -0.013270259 -0.010228839 -235.35716 0 33791 -235.35716 -235.35716 0.00021723245 -0.00018602585 0.00045840721 0.000379316 -235.35716 0 Loop time of 0.118741 on 1 procs for 286 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 = -235.357129166 -235.357160621 -235.357160621 Force two-norm initial, final = 0.0325797 1.36505e-06 Force max component initial, final = 0.0260449 9.81709e-07 Final line search alpha, max atom move = 1 9.81709e-07 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082603 | 0.082603 | 0.082603 | 0.0 | 69.57 Neigh | 0.014388 | 0.014388 | 0.014388 | 0.0 | 12.12 Comm | 0.0057945 | 0.0057945 | 0.0057945 | 0.0 | 4.88 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.21 Other | | 0.01568 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 58 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 : 33791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33791 -235.35252 -235.35252 2.995894 2.435896 -7.473296 14.025082 -235.35252 0 33800 -235.35253 -235.35253 3.2105877 6.0256002 4.0855581 -0.47939507 -235.35253 0 33900 -235.35256 -235.35256 -0.21457119 -0.19177474 -0.2930151 -0.15892372 -235.35256 0 34000 -235.35256 -235.35256 0.017174712 0.024109261 0.016613877 0.010800997 -235.35256 0 34100 -235.35256 -235.35256 0.00017855531 -0.0049123017 0.0051682385 0.00027972912 -235.35256 0 34190 -235.35256 -235.35256 -1.9424132e-05 -7.3435317e-05 -0.00027631984 0.00029148276 -235.35256 0 Loop time of 0.170807 on 1 procs for 399 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 = -235.352523702 -235.352562435 -235.352562435 Force two-norm initial, final = 0.0369087 1.04784e-06 Force max component initial, final = 0.0300328 6.24146e-07 Final line search alpha, max atom move = 1 6.24146e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12198 | 0.12198 | 0.12198 | 0.0 | 71.41 Neigh | 0.016267 | 0.016267 | 0.016267 | 0.0 | 9.52 Comm | 0.0081439 | 0.0081439 | 0.0081439 | 0.0 | 4.77 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.06 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.22 Other | | 0.02394 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 62 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34190 -235.34831 -235.34831 3.8781625 4.9402529 -8.5629041 15.257139 -235.34831 0 34200 -235.34833 -235.34833 -7.198294 -9.5160732 -8.051624 -4.0271847 -235.34833 0 34300 -235.34836 -235.34836 -0.89620429 -1.3178129 -1.4271148 0.056314841 -235.34836 0 34400 -235.34836 -235.34836 -0.026108209 -0.029643245 -0.11866395 0.069982569 -235.34836 0 34500 -235.34836 -235.34836 -0.022022149 -0.042762593 0.05652147 -0.079825325 -235.34836 0 34600 -235.34836 -235.34836 -0.0077753105 -0.022257041 -0.0010332335 -3.5656623e-05 -235.34836 0 34690 -235.34836 -235.34836 -5.0519987e-05 2.7408922e-05 -0.0001065474 -7.2421479e-05 -235.34836 0 Loop time of 0.183056 on 1 procs for 500 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.348314275 -235.348358749 -235.348358749 Force two-norm initial, final = 0.0412877 3.35261e-07 Force max component initial, final = 0.0326715 2.28195e-07 Final line search alpha, max atom move = 1 2.28195e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13768 | 0.13768 | 0.13768 | 0.0 | 75.21 Neigh | 0.010393 | 0.010393 | 0.010393 | 0.0 | 5.68 Comm | 0.0084126 | 0.0084126 | 0.0084126 | 0.0 | 4.60 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.23 Other | | 0.02607 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 54 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34690 -235.34456 -235.34456 5.5189361 8.0835931 -8.5751409 17.048356 -235.34456 0 34700 -235.34458 -235.34458 -6.5605289 -8.5984118 -7.3709186 -3.7122562 -235.34458 0 34800 -235.34461 -235.34461 0.11728244 0.10716532 0.08410665 0.16057534 -235.34461 0 34900 -235.34461 -235.34461 -0.023853313 -0.030417776 -0.031125796 -0.010016369 -235.34461 0 34940 -235.34461 -235.34461 -0.0056136266 -0.0027061087 -0.0055511337 -0.0085836375 -235.34461 0 Loop time of 0.113681 on 1 procs for 250 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.344560903 -235.344612578 -235.344612578 Force two-norm initial, final = 0.0466032 2.48334e-05 Force max component initial, final = 0.0365079 1.83807e-05 Final line search alpha, max atom move = 1 1.83807e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074608 | 0.074608 | 0.074608 | 0.0 | 65.63 Neigh | 0.018719 | 0.018719 | 0.018719 | 0.0 | 16.47 Comm | 0.0057178 | 0.0057178 | 0.0057178 | 0.0 | 5.03 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Modify | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.21 Other | | 0.01435 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 80 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 : 34940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34940 -235.34134 -235.34134 5.9622587 9.9832025 -9.7331323 17.636706 -235.34134 0 35000 -235.34139 -235.34139 0.20250682 -0.99908874 3.0339327 -1.4273235 -235.34139 0 35100 -235.34139 -235.34139 0.092061432 0.043920342 -0.034043968 0.26630792 -235.34139 0 35200 -235.34139 -235.34139 -1.5716767e-05 0.00059656339 0.0074978238 -0.0081415375 -235.34139 0 35300 -235.34139 -235.34139 -0.0011223858 -0.014385776 0.0048795277 0.0061390905 -235.34139 0 35400 -235.34139 -235.34139 -0.013073915 -0.012996787 -0.017001748 -0.0092232117 -235.34139 0 35500 -235.34139 -235.34139 -0.00010461502 -0.00013064535 -8.2285118e-05 -0.00010091461 -235.34139 0 35600 -235.34139 -235.34139 -7.7305477e-07 -6.8480266e-07 -7.3736489e-07 -8.9699677e-07 -235.34139 0 35700 -235.34139 -235.34139 1.7283737e-07 2.0697149e-07 1.9579207e-07 1.1574854e-07 -235.34139 0 35712 -235.34139 -235.34139 -9.4166386e-10 -6.3093009e-09 -6.4084635e-10 4.1251557e-09 -235.34139 0 Loop time of 0.440031 on 1 procs for 772 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.341336203 -235.341388805 -235.341388805 Force two-norm initial, final = 0.0500964 3.13572e-11 Force max component initial, final = 0.0377688 1.35099e-11 Final line search alpha, max atom move = 1 1.35099e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33284 | 0.33284 | 0.33284 | 0.0 | 75.64 Neigh | 0.017835 | 0.017835 | 0.017835 | 0.0 | 4.05 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 3.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.18 Other | | 0.07402 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 68 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 : 35712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35712 -235.33868 -235.33868 8.8913556 14.361095 -8.055471 20.368443 -235.33868 0 35800 -235.33875 -235.33875 -0.25331917 -0.061306748 -0.35681957 -0.3418312 -235.33875 0 35900 -235.33875 -235.33875 0.06358656 0.035761456 0.14996542 0.0050328039 -235.33875 0 36000 -235.33875 -235.33875 0.0149329 0.035341629 -0.030299888 0.039756959 -235.33875 0 36100 -235.33875 -235.33875 0.015889221 0.0231749 0.0067838122 0.017708949 -235.33875 0 36200 -235.33875 -235.33875 0.0039598818 0.012099868 -0.0013797517 0.0011595289 -235.33875 0 36201 -235.33875 -235.33875 -0.001726771 -0.00098051451 -0.0022277745 -0.001972024 -235.33875 0 Loop time of 0.181752 on 1 procs for 489 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.338683313 -235.338745883 -235.338745883 Force two-norm initial, final = 0.0579248 9.83965e-06 Force max component initial, final = 0.0436201 4.77195e-06 Final line search alpha, max atom move = 1 4.77195e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14341 | 0.14341 | 0.14341 | 0.0 | 78.91 Neigh | 0.0023286 | 0.0023286 | 0.0023286 | 0.0 | 1.28 Comm | 0.0078914 | 0.0078914 | 0.0078914 | 0.0 | 4.34 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.05 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.25 Other | | 0.02757 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 36201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36201 -235.33665 -235.33665 9.0345305 14.510393 -6.3770966 18.970295 -235.33665 0 36300 -235.3367 -235.3367 -0.11947533 -0.092681261 0.10327563 -0.36902036 -235.3367 0 36400 -235.3367 -235.3367 -0.02114212 -0.0097858576 -0.062545716 0.0089052125 -235.3367 0 36500 -235.3367 -235.3367 0.0031499731 0.0095832955 0.017556851 -0.017690227 -235.3367 0 36600 -235.3367 -235.3367 0.010813243 0.012942002 0.008342634 0.011155092 -235.3367 0 36638 -235.3367 -235.3367 3.8816589e-05 2.6816768e-05 3.1074511e-05 5.8558487e-05 -235.3367 0 Loop time of 0.148288 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.336650221 -235.336704396 -235.336704396 Force two-norm initial, final = 0.0544946 9.47427e-07 Force max component initial, final = 0.0406276 2.0458e-07 Final line search alpha, max atom move = 0.5 1.0229e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11747 | 0.11747 | 0.11747 | 0.0 | 79.22 Neigh | 0.0023055 | 0.0023055 | 0.0023055 | 0.0 | 1.55 Comm | 0.006464 | 0.006464 | 0.006464 | 0.0 | 4.36 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.05 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.25 Other | | 0.02161 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 36638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36638 -235.33523 -235.33523 7.5524188 12.103669 -4.6755345 15.229122 -235.33523 0 36700 -235.33526 -235.33526 0.14805281 0.078632996 0.12922724 0.23629819 -235.33526 0 36800 -235.33526 -235.33526 -0.074716798 -0.10315628 0.0026484015 -0.12364251 -235.33526 0 36900 -235.33526 -235.33526 -0.0021007389 -0.0068119248 -0.0088606146 0.0093703227 -235.33526 0 36995 -235.33526 -235.33526 0.00067477996 0.00067262294 0.00067590204 0.00067581489 -235.33526 0 Loop time of 0.21304 on 1 procs for 357 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335225969 -235.335262298 -235.335262298 Force two-norm initial, final = 0.044028 2.63217e-06 Force max component initial, final = 0.0326167 1.44785e-06 Final line search alpha, max atom move = 1 1.44785e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16542 | 0.16542 | 0.16542 | 0.0 | 77.65 Neigh | 0.0041852 | 0.0041852 | 0.0041852 | 0.0 | 1.96 Comm | 0.0054805 | 0.0054805 | 0.0054805 | 0.0 | 2.57 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.14 Other | | 0.03761 | | | 17.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36995 -235.3344 -235.3344 4.8222753 7.721256 -2.814171 9.5597411 -235.3344 0 37000 -235.33441 -235.33441 6.5315636 4.7500023 8.8295637 6.015125 -235.33441 0 37100 -235.33442 -235.33442 0.27191539 0.20718967 0.6817959 -0.073239415 -235.33442 0 37200 -235.33442 -235.33442 0.040530686 0.047248225 0.06011647 0.014227362 -235.33442 0 37300 -235.33442 -235.33442 0.0061230161 0.016394801 0.011388452 -0.0094142054 -235.33442 0 37400 -235.33442 -235.33442 0.00027347646 -0.00053560686 -0.0004557636 0.0018117998 -235.33442 0 37466 -235.33442 -235.33442 4.1968702e-05 0.00099805811 0.0013755024 -0.0022476544 -235.33442 0 Loop time of 0.344597 on 1 procs for 471 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334403928 -235.334418793 -235.334418793 Force two-norm initial, final = 0.0277214 6.5997e-06 Force max component initial, final = 0.0204752 4.81403e-06 Final line search alpha, max atom move = 1 4.81403e-06 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27985 | 0.27985 | 0.27985 | 0.0 | 81.21 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.22 Comm | 0.021974 | 0.021974 | 0.021974 | 0.0 | 6.38 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.13 Other | | 0.04146 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 37466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37466 -235.33417 -235.33417 1.5113929 2.4226319 -0.85526783 2.9668148 -235.33417 0 37500 -235.33417 -235.33417 0.45480704 0.7696534 0.60423622 -0.0094685112 -235.33417 0 37600 -235.33417 -235.33417 0.0029779028 0.018450229 -0.017819392 0.0083028716 -235.33417 0 37700 -235.33417 -235.33417 0.00040817651 0.001960284 -0.001077133 0.0003413785 -235.33417 0 37800 -235.33417 -235.33417 0.0014239774 0.00040876527 0.0021575313 0.0017056357 -235.33417 0 37871 -235.33417 -235.33417 3.8014872e-08 -8.7580585e-08 1.9157473e-07 1.0050476e-08 -235.33417 0 Loop time of 0.137104 on 1 procs for 405 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334165549 -235.334167001 -235.334167001 Force two-norm initial, final = 0.00862658 1.6272e-09 Force max component initial, final = 0.00635453 4.8409e-10 Final line search alpha, max atom move = 0.5 2.42045e-10 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10834 | 0.10834 | 0.10834 | 0.0 | 79.02 Neigh | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 1.54 Comm | 0.0059786 | 0.0059786 | 0.0059786 | 0.0 | 4.36 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.05 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.27 Other | | 0.02024 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 37871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37871 -235.3345 -235.3345 -2.0452922 -3.2815101 1.1461089 -4.0004755 -235.3345 0 37900 -235.3345 -235.3345 0.025923126 -0.26665427 0.24595111 0.098472539 -235.3345 0 38000 -235.3345 -235.3345 0.008295958 0.029359149 0.090586747 -0.095058023 -235.3345 0 38100 -235.3345 -235.3345 0.01079326 -0.0019653669 -0.0068357094 0.041180856 -235.3345 0 38165 -235.3345 -235.3345 0.0035688221 0.0077963541 -0.0061257755 0.0090358878 -235.3345 0 Loop time of 0.102908 on 1 procs for 294 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334500203 -235.334502797 -235.334502797 Force two-norm initial, final = 0.0116468 3.44167e-05 Force max component initial, final = 0.00856856 1.93539e-05 Final line search alpha, max atom move = 1 1.93539e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081454 | 0.081454 | 0.081454 | 0.0 | 79.15 Neigh | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 1.08 Comm | 0.0044727 | 0.0044727 | 0.0044727 | 0.0 | 4.35 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.05 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.25 Other | | 0.01557 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 38165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38165 -235.33541 -235.33541 -5.6464694 -9.0682598 3.1219959 -10.993144 -235.33541 0 38200 -235.33543 -235.33543 -0.85981608 -3.0112098 0.043773899 0.38798771 -235.33543 0 38300 -235.33543 -235.33543 0.24356305 0.31250983 0.16172192 0.25645741 -235.33543 0 38400 -235.33543 -235.33543 0.062529814 0.20439092 -0.021789836 0.0049883549 -235.33543 0 38500 -235.33543 -235.33543 0.17848427 0.24482484 0.16394486 0.1266831 -235.33543 0 38600 -235.33543 -235.33543 0.217187 0.15301764 0.15242185 0.3461215 -235.33543 0 38700 -235.33543 -235.33543 0.008393237 -0.013797772 0.013893544 0.025083938 -235.33543 0 38800 -235.33543 -235.33543 0.031038967 0.0416613 0.029941108 0.021514493 -235.33543 0 38900 -235.33543 -235.33543 -0.024251359 -0.050285563 -0.026517109 0.0040485961 -235.33543 0 39000 -235.33543 -235.33543 -3.7704434e-05 -0.00033778259 -0.0003015167 0.00052618599 -235.33543 0 39100 -235.33543 -235.33543 1.826146e-06 -1.3772891e-06 7.7813971e-07 6.0775873e-06 -235.33543 0 39200 -235.33543 -235.33543 1.5299854e-06 1.5385903e-06 1.6473742e-06 1.4039917e-06 -235.33543 0 39223 -235.33543 -235.33543 -7.7631128e-09 -2.1348007e-08 3.830185e-09 -5.7715168e-09 -235.33543 0 Loop time of 0.413104 on 1 procs for 1058 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.335412625 -235.335431241 -235.335431241 Force two-norm initial, final = 0.0320578 4.17696e-10 Force max component initial, final = 0.0235458 9.44306e-11 Final line search alpha, max atom move = 0.5 4.72153e-11 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34554 | 0.34554 | 0.34554 | 0.0 | 83.64 Neigh | 0.0033553 | 0.0033553 | 0.0033553 | 0.0 | 0.81 Comm | 0.01445 | 0.01445 | 0.01445 | 0.0 | 3.50 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.05 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.20 Other | | 0.04871 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 39223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39223 -235.33692 -235.33692 -8.5413561 -13.768629 5.0262573 -16.881697 -235.33692 0 39300 -235.33696 -235.33696 -0.13072612 -0.1024997 -0.13672758 -0.1529511 -235.33696 0 39400 -235.33696 -235.33696 -0.0025281161 -0.0097582255 -0.020741396 0.022915273 -235.33696 0 39500 -235.33696 -235.33696 -0.0053682921 0.034960426 -0.021740988 -0.029324314 -235.33696 0 39600 -235.33696 -235.33696 -0.0012655891 -0.0010227422 -0.0012283296 -0.0015456956 -235.33696 0 39624 -235.33696 -235.33696 -0.0055941148 -0.0019334683 -0.0049907167 -0.0098581595 -235.33696 0 Loop time of 0.142013 on 1 procs for 401 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.336917079 -235.336958885 -235.336958885 Force two-norm initial, final = 0.0491586 2.41509e-05 Force max component initial, final = 0.0361573 2.11145e-05 Final line search alpha, max atom move = 1 2.11145e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10821 | 0.10821 | 0.10821 | 0.0 | 76.20 Neigh | 0.0068576 | 0.0068576 | 0.0068576 | 0.0 | 4.83 Comm | 0.006366 | 0.006366 | 0.006366 | 0.0 | 4.48 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.22 Other | | 0.0202 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 39624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39624 -235.33903 -235.33903 -9.3969503 -15.214394 6.7139327 -19.690389 -235.33903 0 39700 -235.33908 -235.33908 0.23013867 0.4210368 0.14822172 0.12115749 -235.33908 0 39800 -235.33909 -235.33909 0.021624318 0.006895572 0.036182022 0.02179536 -235.33909 0 39900 -235.33909 -235.33909 0.033432729 0.02613221 0.057805546 0.01636043 -235.33909 0 40000 -235.33909 -235.33909 0.0015942325 0.0029033378 -0.0019436877 0.0038230475 -235.33909 0 40100 -235.33909 -235.33909 0.00031360947 0.002413165 -0.0027843591 0.0013120225 -235.33909 0 40114 -235.33909 -235.33909 0.00035657524 0.00071373818 -8.2039086e-06 0.00036419144 -235.33909 0 Loop time of 0.17441 on 1 procs for 490 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 = -235.339027689 -235.339085109 -235.339085109 Force two-norm initial, final = 0.0568128 2.72938e-06 Force max component initial, final = 0.0421713 1.52879e-06 Final line search alpha, max atom move = 1 1.52879e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13283 | 0.13283 | 0.13283 | 0.0 | 76.16 Neigh | 0.0084143 | 0.0084143 | 0.0084143 | 0.0 | 4.82 Comm | 0.0078952 | 0.0078952 | 0.0078952 | 0.0 | 4.53 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.24 Other | | 0.02479 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40114 -235.34175 -235.34175 -8.3397852 -13.865385 8.8349108 -19.988881 -235.34175 0 40200 -235.34181 -235.34181 3.7575723 4.9687041 3.4145151 2.8894979 -235.34181 0 40300 -235.34181 -235.34181 0.0077548469 0.039521685 -0.10047947 0.084222321 -235.34181 0 40400 -235.34181 -235.34181 0.044306709 0.054266256 0.031798221 0.046855651 -235.34181 0 40500 -235.34181 -235.34181 -0.00060048858 -0.00059702883 -0.0010349461 -0.00016949084 -235.34181 0 40600 -235.34181 -235.34181 -3.25823e-06 -2.0246123e-06 -4.7931634e-06 -2.9569144e-06 -235.34181 0 40700 -235.34181 -235.34181 -5.7774067e-07 -8.7642626e-07 -3.8299584e-07 -4.7379989e-07 -235.34181 0 40756 -235.34181 -235.34181 -1.8154544e-09 2.7710838e-09 -4.8157153e-09 -3.4017319e-09 -235.34181 0 Loop time of 0.229444 on 1 procs for 642 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 = -235.341750706 -235.341813297 -235.341813297 Force two-norm initial, final = 0.0572785 1.91907e-11 Force max component initial, final = 0.0428087 1.03112e-11 Final line search alpha, max atom move = 1 1.03112e-11 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17793 | 0.17793 | 0.17793 | 0.0 | 77.55 Neigh | 0.0077641 | 0.0077641 | 0.0077641 | 0.0 | 3.38 Comm | 0.010125 | 0.010125 | 0.010125 | 0.0 | 4.41 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.05 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.25 Other | | 0.03293 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40756 -235.34506 -235.34506 -6.3538249 -10.277046 9.1860967 -17.970526 -235.34506 0 40800 -235.34511 -235.34511 0.92561391 0.66645791 1.5241972 0.58618666 -235.34511 0 40900 -235.34511 -235.34511 -0.3328959 -0.16794798 -0.13106337 -0.69967635 -235.34511 0 41000 -235.34511 -235.34511 -0.16668962 0.01277376 -0.24248778 -0.27035483 -235.34511 0 41100 -235.34511 -235.34511 -0.12916627 -0.22965618 -0.046140897 -0.11170174 -235.34511 0 41200 -235.34511 -235.34511 0.0061084888 0.0043352685 0.0050196878 0.0089705102 -235.34511 0 41300 -235.34511 -235.34511 0.037419842 -0.019878875 0.060929429 0.071208972 -235.34511 0 41400 -235.34511 -235.34511 0.0030817406 0.013712127 0.00048277828 -0.0049496831 -235.34511 0 41500 -235.34511 -235.34511 -3.9759393e-06 -5.0167755e-05 -6.0440763e-05 9.86807e-05 -235.34511 0 41600 -235.34511 -235.34511 7.4699723e-07 9.9289801e-07 9.3371938e-07 3.1437431e-07 -235.34511 0 Loop time of 0.285593 on 1 procs for 844 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.345060577 -235.345114664 -235.345114664 Force two-norm initial, final = 0.0505317 3.12877e-09 Force max component initial, final = 0.0384847 2.12655e-09 Final line search alpha, max atom move = 1 2.12655e-09 Iterations, force evaluations = 844 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22536 | 0.22536 | 0.22536 | 0.0 | 78.91 Neigh | 0.0054533 | 0.0054533 | 0.0054533 | 0.0 | 1.91 Comm | 0.01242 | 0.01242 | 0.01242 | 0.0 | 4.35 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.23 Other | | 0.04157 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 41600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41600 -235.34888 -235.34888 -6.0048057 -8.5445286 8.0511066 -17.520995 -235.34888 0 41700 -235.34893 -235.34893 0.24648966 0.45134117 0.27140043 0.016727386 -235.34893 0 41800 -235.34893 -235.34893 0.024646203 0.10799891 0.0036089857 -0.037669283 -235.34893 0 41900 -235.34893 -235.34893 0.034336554 -0.077543373 0.19687413 -0.016321096 -235.34893 0 42000 -235.34893 -235.34893 -0.25857289 -0.24319627 -0.28834702 -0.24417537 -235.34893 0 42100 -235.34893 -235.34893 0.017241372 0.014930767 0.03064307 0.0061502784 -235.34893 0 42200 -235.34893 -235.34893 -0.034448889 -0.029371345 -0.037040764 -0.036934557 -235.34893 0 42300 -235.34893 -235.34893 0.0087293201 -0.0063997942 0.0084179796 0.024169775 -235.34893 0 42323 -235.34893 -235.34893 -0.0042906828 -0.0093512654 -0.0033609394 -0.00015984373 -235.34893 0 Loop time of 0.250151 on 1 procs for 723 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 = -235.348876405 -235.348929169 -235.348929169 Force two-norm initial, final = 0.0474552 2.13751e-05 Force max component initial, final = 0.0375209 2.00274e-05 Final line search alpha, max atom move = 1 2.00274e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19558 | 0.19558 | 0.19558 | 0.0 | 78.18 Neigh | 0.006707 | 0.006707 | 0.006707 | 0.0 | 2.68 Comm | 0.011027 | 0.011027 | 0.011027 | 0.0 | 4.41 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.05 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.24 Other | | 0.03611 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42323 -235.35315 -235.35315 -4.1521763 -5.2215622 8.3343745 -15.569341 -235.35315 0 42400 -235.35319 -235.35319 -0.14537852 -0.24859935 -0.14520627 -0.042329936 -235.35319 0 42500 -235.35319 -235.35319 0.45542073 0.47243914 0.32031414 0.57350892 -235.35319 0 42600 -235.35319 -235.35319 0.019892125 0.15966201 -0.074049709 -0.025935925 -235.35319 0 42700 -235.35319 -235.35319 0.064861368 0.10871071 0.040447319 0.045426075 -235.35319 0 42800 -235.35319 -235.35319 0.024037853 0.017620518 0.021824864 0.032668176 -235.35319 0 42900 -235.35319 -235.35319 0.00037785559 0.0017207585 0.0013441106 -0.0019313023 -235.35319 0 42911 -235.35319 -235.35319 -0.0037983965 0.0029515027 -0.0084722452 -0.005874447 -235.35319 0 Loop time of 0.225552 on 1 procs for 588 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353147736 -235.353192332 -235.353192332 Force two-norm initial, final = 0.0418174 2.3857e-05 Force max component initial, final = 0.0333406 1.81399e-05 Final line search alpha, max atom move = 1 1.81399e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15774 | 0.15774 | 0.15774 | 0.0 | 69.94 Neigh | 0.02691 | 0.02691 | 0.02691 | 0.0 | 11.93 Comm | 0.010988 | 0.010988 | 0.010988 | 0.0 | 4.87 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.22 Other | | 0.02933 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 108 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 : 42911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42911 -235.3578 -235.3578 -3.6572513 -3.1125536 6.7762693 -14.63547 -235.3578 0 43000 -235.35784 -235.35784 -0.36505702 0.22662652 -0.79786563 -0.52393196 -235.35784 0 43100 -235.35784 -235.35784 -0.25532602 -0.026529054 -0.2079978 -0.53145121 -235.35784 0 43200 -235.35784 -235.35784 -0.056741075 -0.17926035 -0.010702977 0.019740098 -235.35784 0 43300 -235.35784 -235.35784 -0.019387943 -0.048610328 0.013473948 -0.023027449 -235.35784 0 43400 -235.35784 -235.35784 -0.00050031096 -0.001086824 -0.0012640669 0.00084995802 -235.35784 0 43423 -235.35784 -235.35784 -6.5462972e-05 -0.0035134354 -0.0044376006 0.007754647 -235.35784 0 Loop time of 0.274067 on 1 procs for 512 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.357801405 -235.357840883 -235.357840883 Force two-norm initial, final = 0.0377042 2.20464e-05 Force max component initial, final = 0.0313402 1.66064e-05 Final line search alpha, max atom move = 1 1.66064e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21882 | 0.21882 | 0.21882 | 0.0 | 79.84 Neigh | 0.019612 | 0.019612 | 0.019612 | 0.0 | 7.16 Comm | 0.0092411 | 0.0092411 | 0.0092411 | 0.0 | 3.37 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.17 Other | | 0.02585 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 94 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 : 43423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43423 -235.36277 -235.36277 -1.5572497 0.46613273 7.0723537 -12.210236 -235.36277 0 43500 -235.3628 -235.3628 0.25952112 0.15954066 0.11525288 0.50376983 -235.3628 0 43600 -235.3628 -235.3628 0.10289099 0.018062278 0.1343288 0.15628191 -235.3628 0 43700 -235.3628 -235.3628 0.037803992 0.11743689 0.0072985572 -0.011323475 -235.3628 0 43800 -235.3628 -235.3628 0.13739798 0.1776856 0.084416904 0.15009145 -235.3628 0 43900 -235.3628 -235.3628 -0.0042253547 -0.0096072616 -0.00093255269 -0.00213625 -235.3628 0 44000 -235.3628 -235.3628 0.0019248557 0.0014102661 0.0025280364 0.0018362645 -235.3628 0 44100 -235.3628 -235.3628 -8.5260284e-05 -1.3112327e-05 -0.00010225505 -0.00014041347 -235.3628 0 44142 -235.3628 -235.3628 -1.7535639e-07 -1.8388097e-07 -1.6803993e-07 -1.7414827e-07 -235.3628 0 Loop time of 0.232737 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.362772894 -235.362803795 -235.362803795 Force two-norm initial, final = 0.0326859 1.9922e-09 Force max component initial, final = 0.0261465 4.73339e-10 Final line search alpha, max atom move = 0.5 2.3667e-10 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18449 | 0.18449 | 0.18449 | 0.0 | 79.27 Neigh | 0.0036778 | 0.0036778 | 0.0036778 | 0.0 | 1.58 Comm | 0.010165 | 0.010165 | 0.010165 | 0.0 | 4.37 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.05 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.26 Other | | 0.03368 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 44142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44142 -235.36799 -235.36799 0.56104185 4.0735643 7.336993 -9.7274318 -235.36799 0 44200 -235.36801 -235.36801 -0.16239761 -0.064683158 -0.20252056 -0.21998911 -235.36801 0 44300 -235.36801 -235.36801 0.0012988373 0.0060521604 -0.0013108874 -0.00084476121 -235.36801 0 44400 -235.36801 -235.36801 0.0037125773 0.0095219905 -0.003407833 0.0050235745 -235.36801 0 44500 -235.36801 -235.36801 -1.2631917e-05 -0.0015917817 -0.00095625965 0.0025101456 -235.36801 0 44600 -235.36801 -235.36801 5.0987886e-07 2.5654006e-05 3.5569904e-06 -2.768136e-05 -235.36801 0 44603 -235.36801 -235.36801 7.4388736e-08 -7.1336156e-07 1.4963634e-06 -5.5983565e-07 -235.36801 0 Loop time of 0.139663 on 1 procs for 461 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.367990735 -235.368014292 -235.368014292 Force two-norm initial, final = 0.0296954 8.07788e-09 Force max component initial, final = 0.0208298 3.204e-09 Final line search alpha, max atom move = 1 3.204e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11136 | 0.11136 | 0.11136 | 0.0 | 79.73 Neigh | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 1.14 Comm | 0.0061145 | 0.0061145 | 0.0061145 | 0.0 | 4.38 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.06 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.24 Other | | 0.02018 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 44603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44603 -235.37339 -235.37339 2.4257598 7.3436961 7.3334143 -7.399831 -235.37339 0 44700 -235.37341 -235.37341 0.068054505 0.053419256 0.079630051 0.071114209 -235.37341 0 44800 -235.37341 -235.37341 0.00019816198 4.6596682e-05 0.00025743407 0.00029045519 -235.37341 0 44900 -235.37341 -235.37341 1.0172486e-06 3.1635997e-06 -1.035496e-06 9.2364225e-07 -235.37341 0 45000 -235.37341 -235.37341 -1.9466024e-07 7.3571382e-08 -8.378121e-08 -5.7377089e-07 -235.37341 0 45031 -235.37341 -235.37341 2.2183912e-09 7.003052e-09 3.492285e-09 -3.8401632e-09 -235.37341 0 Loop time of 0.149198 on 1 procs for 428 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.373394344 -235.373412256 -235.373412256 Force two-norm initial, final = 0.0290657 2.87365e-11 Force max component initial, final = 0.0158456 1.49961e-11 Final line search alpha, max atom move = 1 1.49961e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11799 | 0.11799 | 0.11799 | 0.0 | 79.08 Neigh | 0.0019162 | 0.0019162 | 0.0019162 | 0.0 | 1.28 Comm | 0.0065715 | 0.0065715 | 0.0065715 | 0.0 | 4.40 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.05 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.26 Other | | 0.02227 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 45031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45031 -235.37893 -235.37893 4.1773783 10.398783 7.2806038 -5.1472523 -235.37893 0 45100 -235.37894 -235.37894 0.04139811 0.0060970213 0.078185702 0.039911607 -235.37894 0 45200 -235.37894 -235.37894 0.0043719958 0.0019461246 0.0064857037 0.0046841592 -235.37894 0 45300 -235.37894 -235.37894 0.00046905836 0.00061937133 0.00032515122 0.00046265251 -235.37894 0 45400 -235.37894 -235.37894 -7.6644336e-07 3.7204134e-06 6.3639046e-07 -6.6561339e-06 -235.37894 0 45500 -235.37894 -235.37894 5.7623567e-07 4.8843696e-06 2.4318899e-06 -5.5875525e-06 -235.37894 0 45600 -235.37894 -235.37894 4.0267752e-08 8.6227419e-08 5.5804983e-08 -2.1229147e-08 -235.37894 0 45700 -235.37894 -235.37894 3.92764e-08 3.9143623e-08 3.8587233e-08 4.0098344e-08 -235.37894 0 45703 -235.37894 -235.37894 1.0747744e-09 -3.3171795e-09 -2.52696e-10 6.7941987e-09 -235.37894 0 Loop time of 0.335212 on 1 procs for 672 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.378926988 -235.37894048 -235.37894048 Force two-norm initial, final = 0.0306296 1.96125e-11 Force max component initial, final = 0.0222675 1.45496e-11 Final line search alpha, max atom move = 1 1.45496e-11 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27031 | 0.27031 | 0.27031 | 0.0 | 80.64 Neigh | 0.0032618 | 0.0032618 | 0.0032618 | 0.0 | 0.97 Comm | 0.0094435 | 0.0094435 | 0.0094435 | 0.0 | 2.82 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.04 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.16 Other | | 0.05154 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 45703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45703 -235.38454 -235.38454 5.7745284 13.182715 7.1651636 -3.0242932 -235.38454 0 45800 -235.38455 -235.38455 0.0064001285 0.0063293732 0.017734392 -0.0048633795 -235.38455 0 45900 -235.38455 -235.38455 9.3575104e-05 -0.00021376491 0.00019713589 0.00029735434 -235.38455 0 46000 -235.38455 -235.38455 -4.5749269e-05 -4.6881014e-05 -6.204726e-05 -2.8319532e-05 -235.38455 0 46100 -235.38455 -235.38455 -3.8674055e-07 1.9772489e-06 -7.5504645e-07 -2.3824241e-06 -235.38455 0 46200 -235.38455 -235.38455 1.0485808e-07 2.9620275e-07 -7.9491832e-08 9.7863321e-08 -235.38455 0 46228 -235.38455 -235.38455 7.2258712e-08 6.7029433e-08 5.7542266e-08 9.2204437e-08 -235.38455 0 Loop time of 0.160024 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 = -235.384535579 -235.384545753 -235.384545753 Force two-norm initial, final = 0.033667 2.78535e-10 Force max component initial, final = 0.0282292 1.97455e-10 Final line search alpha, max atom move = 1 1.97455e-10 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1266 | 0.1266 | 0.1266 | 0.0 | 79.11 Neigh | 0.0031369 | 0.0031369 | 0.0031369 | 0.0 | 1.96 Comm | 0.0070531 | 0.0070531 | 0.0070531 | 0.0 | 4.41 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.06 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.23 Other | | 0.02276 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46228 -235.39017 -235.39017 7.6566856 16.115762 7.4610603 -0.60676602 -235.39017 0 46300 -235.39018 -235.39018 0.0012658584 -0.014662958 -0.0051677078 0.023628241 -235.39018 0 46400 -235.39018 -235.39018 -0.00092608546 -0.00078860921 -0.0029054064 0.00091575918 -235.39018 0 46500 -235.39018 -235.39018 -3.3903462e-05 -3.5174426e-05 -2.7265124e-05 -3.9270836e-05 -235.39018 0 46513 -235.39018 -235.39018 6.3910035e-06 6.2424863e-05 1.4984852e-05 -5.8236704e-05 -235.39018 0 Loop time of 0.0909431 on 1 procs for 285 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 = -235.390171302 -235.39017908 -235.39017908 Force two-norm initial, final = 0.0386239 1.87081e-07 Force max component initial, final = 0.0345105 1.33673e-07 Final line search alpha, max atom move = 1 1.33673e-07 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071594 | 0.071594 | 0.071594 | 0.0 | 78.72 Neigh | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 1.95 Comm | 0.0040355 | 0.0040355 | 0.0040355 | 0.0 | 4.44 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.06 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.27 Other | | 0.01325 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 46513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46513 -235.39579 -235.39579 10.583144 19.93685 8.9598122 2.852769 -235.39579 0 46600 -235.39579 -235.39579 -0.080710588 -0.12967883 -0.029313514 -0.083139415 -235.39579 0 46700 -235.39579 -235.39579 -0.070579625 -0.15934698 0.039765131 -0.092157026 -235.39579 0 46800 -235.39579 -235.39579 -0.052580706 -0.028312024 -0.098441117 -0.030988977 -235.39579 0 46900 -235.39579 -235.39579 0.015913654 0.058811501 -0.016308271 0.0052377321 -235.39579 0 47000 -235.39579 -235.39579 0.0042435936 0.003289458 0.0054926588 0.0039486641 -235.39579 0 47100 -235.39579 -235.39579 0.00036110123 0.00045149305 -2.7805288e-05 0.00065961593 -235.39579 0 47200 -235.39579 -235.39579 7.6372282e-06 -8.25716e-06 2.0094757e-05 1.1074088e-05 -235.39579 0 47241 -235.39579 -235.39579 5.0979502e-08 -1.8398605e-05 5.4969458e-05 -3.6417915e-05 -235.39579 0 Loop time of 0.3236 on 1 procs for 728 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.395787858 -235.39579419 -235.39579419 Force two-norm initial, final = 0.0475364 1.47119e-07 Force max component initial, final = 0.0426938 1.17718e-07 Final line search alpha, max atom move = 1 1.17718e-07 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26798 | 0.26798 | 0.26798 | 0.0 | 82.81 Neigh | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 0.53 Comm | 0.011898 | 0.011898 | 0.011898 | 0.0 | 3.68 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.04 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.20 Other | | 0.04125 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 47241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47241 -235.40134 -235.40134 11.73207 21.87059 8.8023891 4.5232317 -235.40134 0 47300 -235.40135 -235.40135 0.091245319 0.18832455 0.068705225 0.01670618 -235.40135 0 47400 -235.40135 -235.40135 0.028278053 0.020550882 0.047552181 0.016731095 -235.40135 0 47500 -235.40135 -235.40135 0.024659622 0.013736689 0.015635393 0.044606783 -235.40135 0 47535 -235.40135 -235.40135 -0.0036815932 -0.0070891954 -0.00187201 -0.0020835741 -235.40135 0 Loop time of 0.181886 on 1 procs for 294 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.401344996 -235.401350379 -235.401350379 Force two-norm initial, final = 0.0516273 2.30651e-05 Force max component initial, final = 0.046836 1.51808e-05 Final line search alpha, max atom move = 1 1.51808e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1298 | 0.1298 | 0.1298 | 0.0 | 71.36 Neigh | 0.017605 | 0.017605 | 0.017605 | 0.0 | 9.68 Comm | 0.0042493 | 0.0042493 | 0.0042493 | 0.0 | 2.34 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.14 Other | | 0.02993 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 47535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47535 -235.40681 -235.40681 12.694079 23.485453 8.6060247 5.9907585 -235.40681 0 47600 -235.40681 -235.40681 0.37405199 0.66703409 0.12877481 0.32634708 -235.40681 0 47700 -235.40681 -235.40681 -0.029738441 0.015853903 -0.041351188 -0.063718039 -235.40681 0 47800 -235.40681 -235.40681 -0.033005173 -0.050036265 -0.039894165 -0.0090850901 -235.40681 0 47900 -235.40681 -235.40681 -0.047666798 -0.072440721 -0.086585014 0.016025339 -235.40681 0 47986 -235.40681 -235.40681 -0.00072653167 -0.00091491576 6.3664517e-05 -0.0013283438 -235.40681 0 Loop time of 0.160482 on 1 procs for 451 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.406807153 -235.406812007 -235.406812007 Force two-norm initial, final = 0.0552268 3.65212e-06 Force max component initial, final = 0.0502956 2.8449e-06 Final line search alpha, max atom move = 1 2.8449e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12719 | 0.12719 | 0.12719 | 0.0 | 79.25 Neigh | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.73 Comm | 0.0072126 | 0.0072126 | 0.0072126 | 0.0 | 4.49 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.04 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.23 Other | | 0.02447 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 47986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47986 -235.41214 -235.41214 13.473896 24.796715 8.3822673 7.2427061 -235.41214 0 48000 -235.41215 -235.41215 -1.1207024 -1.1861417 -1.3530585 -0.82290707 -235.41215 0 48100 -235.41215 -235.41215 0.068354663 0.12819749 0.058448276 0.018418222 -235.41215 0 48200 -235.41215 -235.41215 0.05797772 0.026262272 0.092632426 0.055038461 -235.41215 0 48300 -235.41215 -235.41215 0.032814428 0.057207859 0.030456271 0.010779152 -235.41215 0 48400 -235.41215 -235.41215 0.0013811857 0.0033291085 0.014693469 -0.01387902 -235.41215 0 48500 -235.41215 -235.41215 0.0003170437 -0.0066599858 -0.000160637 0.0077717539 -235.41215 0 48600 -235.41215 -235.41215 5.6344297e-05 0.00051583885 -7.1222406e-05 -0.00027558355 -235.41215 0 48700 -235.41215 -235.41215 -6.6966309e-07 5.2195643e-05 -6.3452002e-05 9.2473698e-06 -235.41215 0 48704 -235.41215 -235.41215 3.3214723e-07 2.6276094e-06 1.9549499e-06 -3.5861176e-06 -235.41215 0 Loop time of 0.230555 on 1 procs for 718 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.412142969 -235.412147567 -235.412147567 Force two-norm initial, final = 0.0582623 1.29019e-07 Force max component initial, final = 0.0531053 2.52251e-08 Final line search alpha, max atom move = 0.5 1.26126e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18379 | 0.18379 | 0.18379 | 0.0 | 79.72 Neigh | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.57 Comm | 0.010221 | 0.010221 | 0.010221 | 0.0 | 4.43 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.06 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.25 Other | | 0.0345 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 48704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48704 -235.41733 -235.41733 14.057349 25.778256 8.1329115 8.2608785 -235.41733 0 48800 -235.41733 -235.41733 -0.030420115 -0.072934127 -0.020505369 0.0021791507 -235.41733 0 48900 -235.41733 -235.41733 -0.00012584512 0.00013272206 -7.5264825e-05 -0.00043499259 -235.41733 0 49000 -235.41733 -235.41733 3.0184821e-07 6.6307061e-09 4.9034317e-06 -4.0045177e-06 -235.41733 0 49066 -235.41733 -235.41733 -1.1738075e-08 -9.4943465e-09 -1.5434132e-08 -1.0285747e-08 -235.41733 0 Loop time of 0.137725 on 1 procs for 362 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.417325404 -235.417329934 -235.417329934 Force two-norm initial, final = 0.0606041 6.26754e-11 Force max component initial, final = 0.0552092 3.30577e-11 Final line search alpha, max atom move = 1 3.30577e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11621 | 0.11621 | 0.11621 | 0.0 | 84.38 Neigh | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.29 Comm | 0.0047841 | 0.0047841 | 0.0047841 | 0.0 | 3.47 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.04 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.19 Other | | 0.01602 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 49066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49066 -235.42233 -235.42233 14.536351 26.599763 7.8406745 9.168614 -235.42233 0 49100 -235.42233 -235.42233 -0.11307102 0.046559629 -0.72284535 0.33707265 -235.42233 0 49200 -235.42234 -235.42234 0.0094215264 0.018142086 -0.015728434 0.025850927 -235.42234 0 49300 -235.42234 -235.42234 0.073266252 0.091521646 0.087035781 0.041241328 -235.42234 0 49400 -235.42234 -235.42234 0.032217796 0.033502592 0.026148586 0.037002209 -235.42234 0 49500 -235.42234 -235.42234 -0.00084029007 -0.00074331488 -0.00079687855 -0.00098067677 -235.42234 0 49600 -235.42234 -235.42234 1.7107953e-07 1.7862091e-07 1.6369436e-07 1.7092331e-07 -235.42234 0 49662 -235.42234 -235.42234 -7.7918839e-09 -7.164146e-09 -2.6073834e-09 -1.3604122e-08 -235.42234 0 Loop time of 0.305629 on 1 procs for 596 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.422330576 -235.422335154 -235.422335154 Force two-norm initial, final = 0.0626059 3.37316e-11 Force max component initial, final = 0.0569704 2.91385e-11 Final line search alpha, max atom move = 1 2.91385e-11 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23682 | 0.23682 | 0.23682 | 0.0 | 77.49 Neigh | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.70 Comm | 0.024183 | 0.024183 | 0.024183 | 0.0 | 7.91 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.16 Other | | 0.04189 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 49662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49662 -235.42714 -235.42714 14.765183 27.052185 7.5176527 9.7257102 -235.42714 0 49700 -235.42714 -235.42714 -0.49401944 -0.69490572 -0.3308346 -0.456318 -235.42714 0 49800 -235.42714 -235.42714 0.057300908 0.076229265 0.03020601 0.06546745 -235.42714 0 49900 -235.42714 -235.42714 0.0010343522 -0.00070392101 0.0033763662 0.00043061148 -235.42714 0 50000 -235.42714 -235.42714 0.01544235 0.008099331 0.023184765 0.015042953 -235.42714 0 50100 -235.42714 -235.42714 -0.0022995422 -0.00215608 -0.0023924632 -0.0023500835 -235.42714 0 50200 -235.42714 -235.42714 -0.00010580432 -0.00014584975 -0.00017801325 6.4500433e-06 -235.42714 0 50300 -235.42714 -235.42714 -1.2057958e-06 -1.0012081e-06 -1.166895e-06 -1.4492844e-06 -235.42714 0 50388 -235.42714 -235.42714 -2.4124142e-10 8.9726036e-10 -7.5044546e-10 -8.7053917e-10 -235.42714 0 Loop time of 0.223319 on 1 procs for 726 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.427137265 -235.427141917 -235.427141917 Force two-norm initial, final = 0.0636827 4.37817e-11 Force max component initial, final = 0.0579413 1.37502e-11 Final line search alpha, max atom move = 0.5 6.8751e-12 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17949 | 0.17949 | 0.17949 | 0.0 | 80.37 Neigh | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.18 Comm | 0.0098252 | 0.0098252 | 0.0098252 | 0.0 | 4.40 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.06 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.25 Other | | 0.03291 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 50388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50388 -235.43173 -235.43173 14.8264 27.243913 7.1733834 10.061903 -235.43173 0 50400 -235.43173 -235.43173 0.18196653 0.39797243 0.43191348 -0.28398633 -235.43173 0 50500 -235.43173 -235.43173 -0.29024125 -0.18149219 -0.33031603 -0.35891553 -235.43173 0 50600 -235.43173 -235.43173 -0.027173436 0.021943563 -0.064256244 -0.039207627 -235.43173 0 50700 -235.43173 -235.43173 -0.015368795 0.0023086149 -0.02874122 -0.019673779 -235.43173 0 50800 -235.43173 -235.43173 -0.004503872 -0.0044506986 -0.0047645366 -0.0042963808 -235.43173 0 50900 -235.43173 -235.43173 -0.00025209675 -0.00035656029 0.00011667607 -0.00051640602 -235.43173 0 51000 -235.43173 -235.43173 -9.0433349e-08 -5.1640433e-07 1.5100108e-06 -1.2649065e-06 -235.43173 0 51054 -235.43173 -235.43173 1.2731228e-08 -6.1121964e-09 8.2760373e-09 3.6029843e-08 -235.43173 0 Loop time of 0.20235 on 1 procs for 666 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.431728999 -235.431733702 -235.431733702 Force two-norm initial, final = 0.0641105 1.54546e-10 Force max component initial, final = 0.0583539 7.71768e-11 Final line search alpha, max atom move = 0.5 3.85884e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16208 | 0.16208 | 0.16208 | 0.0 | 80.10 Neigh | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.60 Comm | 0.0088468 | 0.0088468 | 0.0088468 | 0.0 | 4.37 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.05 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.27 Other | | 0.02956 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 51054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51054 -235.43609 -235.43609 14.731661 27.195569 6.8106615 10.188751 -235.43609 0 51100 -235.4361 -235.4361 0.10943643 0.14548033 0.15232746 0.030501491 -235.4361 0 51200 -235.4361 -235.4361 -0.0078050946 0.015390912 -0.032364766 -0.0064414299 -235.4361 0 51300 -235.4361 -235.4361 -0.020442234 -0.010076498 -0.061138602 0.0098883975 -235.4361 0 51400 -235.4361 -235.4361 -0.00017340272 -0.019201802 0.019959578 -0.0012779836 -235.4361 0 51500 -235.4361 -235.4361 0.00013426553 -0.00043435334 0.00032380647 0.00051334346 -235.4361 0 51600 -235.4361 -235.4361 -0.00028188127 -0.00033894121 -0.00026157948 -0.00024512312 -235.4361 0 51700 -235.4361 -235.4361 -4.5663302e-08 7.7735676e-07 5.5624169e-06 -6.4767635e-06 -235.4361 0 51753 -235.4361 -235.4361 -5.3620822e-07 -4.9216264e-07 -5.2048603e-07 -5.95976e-07 -235.4361 0 Loop time of 0.226254 on 1 procs for 699 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.436092386 -235.436097086 -235.436097086 Force two-norm initial, final = 0.0639254 2.14663e-09 Force max component initial, final = 0.0582523 1.27664e-09 Final line search alpha, max atom move = 1 1.27664e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18082 | 0.18082 | 0.18082 | 0.0 | 79.92 Neigh | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.53 Comm | 0.0098705 | 0.0098705 | 0.0098705 | 0.0 | 4.36 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.05 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.26 Other | | 0.03365 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 51753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51753 -235.44022 -235.44022 14.539977 26.92762 6.4711516 10.221158 -235.44022 0 51800 -235.44022 -235.44022 0.092659284 0.15155307 0.26208406 -0.13565928 -235.44022 0 51900 -235.44022 -235.44022 0.16283452 0.067330724 0.15280769 0.26836513 -235.44022 0 52000 -235.44022 -235.44022 0.086505652 0.06611959 -0.024531077 0.21792844 -235.44022 0 52100 -235.44022 -235.44022 0.010677789 0.014327167 -0.0061447302 0.02385093 -235.44022 0 52200 -235.44022 -235.44022 1.8774233e-05 -0.00041373636 0.00041656572 5.3493338e-05 -235.44022 0 52300 -235.44022 -235.44022 -3.1048492e-08 2.8501749e-06 -3.1764943e-06 2.3317393e-07 -235.44022 0 52400 -235.44022 -235.44022 -2.9703414e-08 -3.1085202e-08 7.8913912e-09 -6.5916432e-08 -235.44022 0 52448 -235.44022 -235.44022 -1.5386703e-09 -2.2496322e-09 -2.7274592e-09 3.6108056e-10 -235.44022 0 Loop time of 0.308113 on 1 procs for 695 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.440217221 -235.440221859 -235.440221859 Force two-norm initial, final = 0.063263 7.89392e-12 Force max component initial, final = 0.0576803 5.84289e-12 Final line search alpha, max atom move = 1 5.84289e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24673 | 0.24673 | 0.24673 | 0.0 | 80.08 Neigh | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.39 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 7.75 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.05 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.20 Other | | 0.03555 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 52448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52448 -235.4441 -235.4441 14.238003 26.455585 6.1392131 10.119211 -235.4441 0 52500 -235.4441 -235.4441 0.09096913 0.20438781 0.25863346 -0.19011388 -235.4441 0 52600 -235.4441 -235.4441 0.036613881 -0.074864157 0.084128812 0.10057699 -235.4441 0 52700 -235.4441 -235.4441 0.12649928 0.13702538 0.19275834 0.049714139 -235.4441 0 52800 -235.4441 -235.4441 0.0016518424 -0.0067136282 -0.0085448558 0.020214011 -235.4441 0 52900 -235.4441 -235.4441 0.0011434921 -0.003297398 0.003332716 0.0033951585 -235.4441 0 52933 -235.4441 -235.4441 -7.5061373e-06 8.2293597e-05 -7.9690284e-05 -2.5121725e-05 -235.4441 0 Loop time of 0.176058 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.444096552 -235.444101063 -235.444101063 Force two-norm initial, final = 0.0621118 4.14334e-07 Force max component initial, final = 0.0566711 1.76269e-07 Final line search alpha, max atom move = 1 1.76269e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14006 | 0.14006 | 0.14006 | 0.0 | 79.56 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.44 Comm | 0.0076799 | 0.0076799 | 0.0076799 | 0.0 | 4.36 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.04 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.25 Other | | 0.02702 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 52933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52933 -235.44773 -235.44773 13.814405 25.795275 5.8005056 9.8474353 -235.44773 0 53000 -235.44773 -235.44773 -0.36613945 -0.13270014 -0.25793279 -0.70778542 -235.44773 0 53100 -235.44773 -235.44773 -0.082313057 0.066085013 -0.079973234 -0.23305095 -235.44773 0 53200 -235.44773 -235.44773 -0.10686869 -0.22298457 -0.068391369 -0.029230138 -235.44773 0 53300 -235.44773 -235.44773 0.0099416599 0.0048628162 -0.031091922 0.056054086 -235.44773 0 53400 -235.44773 -235.44773 0.0078920035 -0.0014666369 -0.0081795613 0.033322209 -235.44773 0 53500 -235.44773 -235.44773 0.0035811405 0.0068799359 -2.913582e-05 0.0038926215 -235.44773 0 53600 -235.44773 -235.44773 0.0061767612 0.0076283345 0.00581069 0.0050912591 -235.44773 0 53682 -235.44773 -235.44773 1.6610049e-06 2.1468334e-05 -0.00013390123 0.00011741591 -235.44773 0 Loop time of 0.255656 on 1 procs for 749 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.447726332 -235.447730648 -235.447730648 Force two-norm initial, final = 0.0604659 4.10428e-07 Force max component initial, final = 0.0552584 2.86868e-07 Final line search alpha, max atom move = 1 2.86868e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20416 | 0.20416 | 0.20416 | 0.0 | 79.86 Neigh | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.31 Comm | 0.011286 | 0.011286 | 0.011286 | 0.0 | 4.41 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.05 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.26 Other | | 0.03863 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 53682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53682 -235.45111 -235.45111 13.264878 24.964058 5.4450548 9.385521 -235.45111 0 53700 -235.45111 -235.45111 -0.1161474 -0.30935045 -0.5956434 0.55655165 -235.45111 0 53800 -235.45111 -235.45111 -0.15195375 0.10522829 -0.17267183 -0.38841771 -235.45111 0 53900 -235.45111 -235.45111 -0.098952966 -0.13090793 -0.13851174 -0.027439228 -235.45111 0 54000 -235.45111 -235.45111 -0.041454921 -0.032703377 -0.082582837 -0.0090785485 -235.45111 0 54053 -235.45111 -235.45111 -0.0025731196 -0.0053510969 0.0021001498 -0.0044684117 -235.45111 0 Loop time of 0.121987 on 1 procs for 371 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 = -235.451105208 -235.451109264 -235.451109264 Force two-norm initial, final = 0.0583389 2.35791e-05 Force max component initial, final = 0.0534795 1.14626e-05 Final line search alpha, max atom move = 1 1.14626e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096796 | 0.096796 | 0.096796 | 0.0 | 79.35 Neigh | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.91 Comm | 0.0054684 | 0.0054684 | 0.0054684 | 0.0 | 4.48 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.06 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.24 Other | | 0.01824 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 54053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54053 -235.45423 -235.45423 12.591724 23.972427 5.0735933 8.7291528 -235.45423 0 54100 -235.45424 -235.45424 -0.47896362 -0.39141025 -0.23761851 -0.8078621 -235.45424 0 54200 -235.45424 -235.45424 0.032894584 0.090596828 0.036847658 -0.028760734 -235.45424 0 54300 -235.45424 -235.45424 0.014818795 0.013988149 0.020478193 0.009990044 -235.45424 0 54390 -235.45424 -235.45424 0.00018605738 1.1782263e-05 0.0008993625 -0.00035297262 -235.45424 0 Loop time of 0.105721 on 1 procs for 337 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.454234206 -235.454237939 -235.454237939 Force two-norm initial, final = 0.0557518 2.22403e-06 Force max component initial, final = 0.0513567 1.92689e-06 Final line search alpha, max atom move = 1 1.92689e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084121 | 0.084121 | 0.084121 | 0.0 | 79.57 Neigh | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 1.12 Comm | 0.0046434 | 0.0046434 | 0.0046434 | 0.0 | 4.39 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.05 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.25 Other | | 0.01544 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 54390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54390 -235.45712 -235.45712 11.849946 22.883473 4.6900266 7.976337 -235.45712 0 54400 -235.45712 -235.45712 1.2742271 1.3865845 0.88683345 1.5492634 -235.45712 0 54500 -235.45712 -235.45712 0.003697801 0.004214177 6.1825638e-05 0.0068174003 -235.45712 0 54600 -235.45712 -235.45712 0.00018046007 0.00024231336 0.00020115137 9.7915483e-05 -235.45712 0 54700 -235.45712 -235.45712 3.8861901e-06 -5.5574697e-06 7.7818076e-06 9.4342322e-06 -235.45712 0 54800 -235.45712 -235.45712 -3.0281444e-07 -2.7756272e-07 -2.7364817e-07 -3.5723242e-07 -235.45712 0 54845 -235.45712 -235.45712 2.3832486e-09 2.7177616e-09 1.888841e-09 2.5431431e-09 -235.45712 0 Loop time of 0.144167 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 = -235.457116896 -235.457120327 -235.457120327 Force two-norm initial, final = 0.0529088 1.04097e-11 Force max component initial, final = 0.0490253 5.82209e-12 Final line search alpha, max atom move = 1 5.82209e-12 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11436 | 0.11436 | 0.11436 | 0.0 | 79.32 Neigh | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.84 Comm | 0.006381 | 0.006381 | 0.006381 | 0.0 | 4.43 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.06 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.24 Other | | 0.02179 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 54845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54845 -235.45976 -235.45976 11.034335 21.647873 4.3620153 7.0931172 -235.45976 0 54900 -235.45976 -235.45976 0.095933798 0.13611407 0.16754087 -0.015853553 -235.45976 0 55000 -235.45976 -235.45976 -0.012542342 0.0053272993 0.014040298 -0.056994623 -235.45976 0 55100 -235.45976 -235.45976 -0.0066785205 -0.031104918 -0.004535684 0.01560504 -235.45976 0 55200 -235.45976 -235.45976 2.0412447e-05 -0.00094259074 0.00082230857 0.00018151951 -235.45976 0 55300 -235.45976 -235.45976 4.7082057e-06 -4.4249704e-05 2.6764214e-05 3.1610108e-05 -235.45976 0 55310 -235.45976 -235.45976 2.1920314e-05 1.9765272e-05 2.2793458e-05 2.3202213e-05 -235.45976 0 Loop time of 0.230432 on 1 procs for 465 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.459758991 -235.459762103 -235.459762103 Force two-norm initial, final = 0.049723 8.20692e-08 Force max component initial, final = 0.0463794 4.97118e-08 Final line search alpha, max atom move = 1 4.97118e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19462 | 0.19462 | 0.19462 | 0.0 | 84.46 Neigh | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.76 Comm | 0.0074825 | 0.0074825 | 0.0074825 | 0.0 | 3.25 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.18 Other | | 0.02608 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 55310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55310 -235.46217 -235.46217 9.9673468 20.227112 3.7676745 5.9072543 -235.46217 0 55400 -235.46217 -235.46217 0.45047467 0.53758531 0.59586338 0.21797532 -235.46217 0 55500 -235.46217 -235.46217 0.003901939 0.0046035018 -0.0052475133 0.012349828 -235.46217 0 55600 -235.46217 -235.46217 0.0025565078 0.001450079 0.0082755411 -0.0020560968 -235.46217 0 55700 -235.46217 -235.46217 0.0006492338 -0.001239234 0.0022444519 0.00094248343 -235.46217 0 55746 -235.46217 -235.46217 -2.1494244e-07 2.0126454e-06 3.2580464e-07 -2.9832774e-06 -235.46217 0 Loop time of 0.148329 on 1 procs for 436 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 = -235.462168288 -235.462171159 -235.462171159 Force two-norm initial, final = 0.0459035 1.69217e-08 Force max component initial, final = 0.0433367 6.39196e-09 Final line search alpha, max atom move = 0.5 3.19598e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11785 | 0.11785 | 0.11785 | 0.0 | 79.45 Neigh | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.80 Comm | 0.0065217 | 0.0065217 | 0.0065217 | 0.0 | 4.40 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.26 Other | | 0.02233 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 55746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55746 -235.46436 -235.46436 8.959955 18.819953 3.3455806 4.714331 -235.46436 0 55800 -235.46436 -235.46436 -0.058698096 -0.050722852 -0.047618685 -0.07775275 -235.46436 0 55900 -235.46436 -235.46436 -0.071858939 -0.06699999 -0.063241395 -0.085335433 -235.46436 0 56000 -235.46436 -235.46436 -0.022840067 -0.038458104 -0.02689268 -0.0031694162 -235.46436 0 56100 -235.46436 -235.46436 0.075153221 0.21215002 -0.011469093 0.024778737 -235.46436 0 56200 -235.46436 -235.46436 0.012304045 0.0098926003 0.012978805 0.01404073 -235.46436 0 56212 -235.46436 -235.46436 0.00067469433 0.0015704381 0.0008415974 -0.00038795255 -235.46436 0 Loop time of 0.158108 on 1 procs for 466 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 = -235.464356372 -235.464359103 -235.464359103 Force two-norm initial, final = 0.0422386 8.74908e-06 Force max component initial, final = 0.0403228 3.36454e-06 Final line search alpha, max atom move = 1 3.36454e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12529 | 0.12529 | 0.12529 | 0.0 | 79.24 Neigh | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.73 Comm | 0.0069838 | 0.0069838 | 0.0069838 | 0.0 | 4.42 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.06 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.25 Other | | 0.02419 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 56212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56212 -235.46633 -235.46633 8.0705246 17.459467 3.1644987 3.5876083 -235.46633 0 56300 -235.46634 -235.46634 0.10821549 0.041649947 0.19285556 0.090140969 -235.46634 0 56400 -235.46634 -235.46634 0.023770639 0.034639816 0.076533303 -0.039861202 -235.46634 0 56500 -235.46634 -235.46634 0.037431231 0.063949007 0.05468717 -0.0063424824 -235.46634 0 56600 -235.46634 -235.46634 5.2024692e-05 -0.00021104156 -8.4006682e-05 0.00045112231 -235.46634 0 56700 -235.46634 -235.46634 0.00013792559 8.4190058e-05 0.00014113406 0.00018845266 -235.46634 0 56800 -235.46634 -235.46634 2.1923135e-08 1.2107061e-07 -6.9237603e-08 1.3936401e-08 -235.46634 0 56900 -235.46634 -235.46634 -1.2509912e-09 -6.0918374e-09 -5.2691938e-10 2.8657832e-09 -235.46634 0 56913 -235.46634 -235.46634 2.3583889e-09 -6.7137606e-10 1.3692448e-09 6.377298e-09 -235.46634 0 Loop time of 0.249759 on 1 procs for 701 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 = -235.466332728 -235.466335408 -235.466335408 Force two-norm initial, final = 0.0388649 1.71519e-11 Force max component initial, final = 0.0374087 1.36646e-11 Final line search alpha, max atom move = 1 1.36646e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1982 | 0.1982 | 0.1982 | 0.0 | 79.36 Neigh | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.44 Comm | 0.010977 | 0.010977 | 0.010977 | 0.0 | 4.40 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.25 Other | | 0.03873 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 5 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 : 56913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56913 -235.46811 -235.46811 6.9409652 15.921626 2.6907051 2.210565 -235.46811 0 57000 -235.46811 -235.46811 -0.015347367 -0.029097274 0.010344677 -0.027289504 -235.46811 0 57059 -235.46811 -235.46811 0.0016875084 0.0016577412 0.0025829275 0.00082185664 -235.46811 0 Loop time of 0.0454202 on 1 procs for 146 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 = -235.468109888 -235.468112743 -235.468112743 Force two-norm initial, final = 0.0350371 8.44518e-06 Force max component initial, final = 0.0341145 5.53459e-06 Final line search alpha, max atom move = 1 5.53459e-06 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03596 | 0.03596 | 0.03596 | 0.0 | 79.17 Neigh | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 1.70 Comm | 0.0020192 | 0.0020192 | 0.0020192 | 0.0 | 4.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.31 Other | | 0.00651 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 57059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57059 -235.4697 -235.4697 5.8262686 14.393448 2.2726066 0.81275106 -235.4697 0 57100 -235.46971 -235.46971 0.015124693 0.037869695 0.023641908 -0.016137525 -235.46971 0 57200 -235.46971 -235.46971 0.0010346816 -5.5113717e-05 0.0017520013 0.0014071571 -235.46971 0 57300 -235.46971 -235.46971 0.00044819948 0.00033282696 0.00073214824 0.00027962324 -235.46971 0 57351 -235.46971 -235.46971 -0.0003122768 0.00014070523 -0.000910748 -0.00016678763 -235.46971 0 Loop time of 0.211861 on 1 procs for 292 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.469702405 -235.469705652 -235.469705652 Force two-norm initial, final = 0.0314438 2.00924e-06 Force max component initial, final = 0.0308407 1.95153e-06 Final line search alpha, max atom move = 1 1.95153e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19064 | 0.19064 | 0.19064 | 0.0 | 89.98 Neigh | 0.0023553 | 0.0023553 | 0.0023553 | 0.0 | 1.11 Comm | 0.0043077 | 0.0043077 | 0.0043077 | 0.0 | 2.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.12 Other | | 0.01425 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 57351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57351 -235.47113 -235.47113 4.6908992 12.864119 1.8310243 -0.62244555 -235.47113 0 57400 -235.47113 -235.47113 -0.043103252 -0.023383037 -0.057183835 -0.048742885 -235.47113 0 57500 -235.47113 -235.47113 -0.016217459 -0.016459721 -0.029265686 -0.0029269691 -235.47113 0 57546 -235.47113 -235.47113 0.0011659281 -0.0014221194 0.0045860735 0.00033383017 -235.47113 0 Loop time of 0.121303 on 1 procs for 195 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.471125697 -235.471129605 -235.471129605 Force two-norm initial, final = 0.0281274 1.05747e-05 Force max component initial, final = 0.0275642 9.82703e-06 Final line search alpha, max atom move = 1 9.82703e-06 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085653 | 0.085653 | 0.085653 | 0.0 | 70.61 Neigh | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 1.10 Comm | 0.003063 | 0.003063 | 0.003063 | 0.0 | 2.53 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.20 Other | | 0.03097 | | | 25.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2365 ave 2365 max 2365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 57546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57546 -235.4724 -235.4724 3.5057381 11.294791 1.3882775 -2.1658544 -235.4724 0 57600 -235.4724 -235.4724 -0.11425689 -0.11787406 -0.090435063 -0.13446155 -235.4724 0 57700 -235.4724 -235.4724 0.01842967 0.026936497 0.023937445 0.0044150687 -235.4724 0 57800 -235.4724 -235.4724 0.00091731194 -0.0037715399 0.002803503 0.0037199727 -235.4724 0 57900 -235.4724 -235.4724 0.0091333393 0.01041539 0.0084685809 0.0085160471 -235.4724 0 57906 -235.4724 -235.4724 0.0036241609 0.0034308355 0.0038594301 0.0035822172 -235.4724 0 Loop time of 0.313463 on 1 procs for 360 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.472396296 -235.472401246 -235.472401246 Force two-norm initial, final = 0.0251932 1.34705e-05 Force max component initial, final = 0.0242019 8.27002e-06 Final line search alpha, max atom move = 1 8.27002e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2389 | 0.2389 | 0.2389 | 0.0 | 76.21 Neigh | 0.0022609 | 0.0022609 | 0.0022609 | 0.0 | 0.72 Comm | 0.0062099 | 0.0062099 | 0.0062099 | 0.0 | 1.98 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.11 Other | | 0.06566 | | | 20.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 57906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57906 -235.47353 -235.47353 2.5687864 10.035889 0.93047826 -3.2600079 -235.47353 0 58000 -235.47354 -235.47354 -0.00058988071 0.00061955275 -0.0044047128 0.0020155179 -235.47354 0 58100 -235.47354 -235.47354 -0.0016058143 0.00013007825 -0.0014955678 -0.0034519532 -235.47354 0 58200 -235.47354 -235.47354 0.0013159476 0.0013066459 0.0012720163 0.0013691805 -235.47354 0 58225 -235.47354 -235.47354 0.0017430755 0.001222365 0.00099433321 0.0030125284 -235.47354 0 Loop time of 0.216345 on 1 procs for 319 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473529765 -235.473535573 -235.473535573 Force two-norm initial, final = 0.0231655 7.59423e-06 Force max component initial, final = 0.0215046 6.45543e-06 Final line search alpha, max atom move = 1 6.45543e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19378 | 0.19378 | 0.19378 | 0.0 | 89.57 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.35 Comm | 0.0049062 | 0.0049062 | 0.0049062 | 0.0 | 2.27 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.13 Other | | 0.01655 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 58225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58225 -235.47455 -235.47455 1.0733936 8.1651719 0.46274862 -5.4077398 -235.47455 0 58300 -235.47455 -235.47455 -0.059321681 -0.064582659 -0.078864945 -0.034517439 -235.47455 0 58400 -235.47455 -235.47455 -0.0056550777 0.0091127037 -0.020440904 -0.0056370324 -235.47455 0 58500 -235.47455 -235.47455 -0.0010565598 0.002412858 -0.0050034914 -0.00057904601 -235.47455 0 58551 -235.47455 -235.47455 0.0021810341 0.0079067745 -0.0017188946 0.00035522225 -235.47455 0 Loop time of 0.104817 on 1 procs for 326 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 = -235.474545833 -235.474554156 -235.474554156 Force two-norm initial, final = 0.0217167 1.76704e-05 Force max component initial, final = 0.0174963 1.69418e-05 Final line search alpha, max atom move = 1 1.69418e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081895 | 0.081895 | 0.081895 | 0.0 | 78.13 Neigh | 0.0030844 | 0.0030844 | 0.0030844 | 0.0 | 2.94 Comm | 0.0046165 | 0.0046165 | 0.0046165 | 0.0 | 4.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.04 Modify | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.23 Other | | 0.01493 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 16 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 : 58551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58551 -235.47546 -235.47546 0.50229864 7.3754824 -0.028121432 -5.8404651 -235.47546 0 58600 -235.47547 -235.47547 -0.15153942 -0.094814139 -0.017518698 -0.34228544 -235.47547 0 58700 -235.47547 -235.47547 -0.0027938731 -0.014034608 -0.0042907166 0.0099437057 -235.47547 0 58800 -235.47547 -235.47547 -0.00068291537 -0.00084678203 -0.0010339626 -0.00016800143 -235.47547 0 58900 -235.47547 -235.47547 -4.167335e-05 3.5864225e-06 -9.3302343e-05 -3.5304129e-05 -235.47547 0 58921 -235.47547 -235.47547 1.4791197e-07 7.2528848e-07 5.3068912e-07 -8.1224171e-07 -235.47547 0 Loop time of 0.131529 on 1 procs for 370 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.475458273 -235.475466962 -235.475466962 Force two-norm initial, final = 0.0208893 4.12037e-09 Force max component initial, final = 0.0158042 1.74055e-09 Final line search alpha, max atom move = 0.5 8.70273e-10 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10214 | 0.10214 | 0.10214 | 0.0 | 77.65 Neigh | 0.0037861 | 0.0037861 | 0.0037861 | 0.0 | 2.88 Comm | 0.0058987 | 0.0058987 | 0.0058987 | 0.0 | 4.48 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.05 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.25 Other | | 0.01931 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 58921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58921 -235.47628 -235.47628 -0.64687841 5.9348726 -0.51240302 -7.3631048 -235.47628 0 59000 -235.47629 -235.47629 0.040266833 0.17107822 -0.16480498 0.11452725 -235.47629 0 59100 -235.47629 -235.47629 0.081523874 0.1243011 0.1523932 -0.032122672 -235.47629 0 59200 -235.47629 -235.47629 0.055163664 0.051912984 0.03161094 0.081967067 -235.47629 0 59300 -235.47629 -235.47629 0.00095692207 0.0024574717 -0.0018542421 0.0022675366 -235.47629 0 59400 -235.47629 -235.47629 0.00068105481 0.0025977269 0.00011780326 -0.0006723657 -235.47629 0 59500 -235.47629 -235.47629 -0.00021888519 -2.5503399e-06 -0.00034646311 -0.00030764213 -235.47629 0 59600 -235.47629 -235.47629 -1.3720957e-06 2.3635165e-06 -6.4179799e-06 -6.1823808e-08 -235.47629 0 59700 -235.47629 -235.47629 2.2844773e-07 1.3375122e-06 -6.7859255e-07 2.6423496e-08 -235.47629 0 59800 -235.47629 -235.47629 1.7819516e-09 -1.3880185e-09 7.4803454e-09 -7.464721e-10 -235.47629 0 59823 -235.47629 -235.47629 -4.23245e-10 -6.4303248e-09 1.1326123e-08 -6.1655329e-09 -235.47629 0 Loop time of 0.304858 on 1 procs for 902 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.476280148 -235.476291083 -235.476291083 Force two-norm initial, final = 0.0211694 3.33458e-11 Force max component initial, final = 0.0157777 2.42696e-11 Final line search alpha, max atom move = 1 2.42696e-11 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24384 | 0.24384 | 0.24384 | 0.0 | 79.99 Neigh | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.50 Comm | 0.013098 | 0.013098 | 0.013098 | 0.0 | 4.30 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.05 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.25 Other | | 0.04549 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 59823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59823 -235.47702 -235.47702 -1.4046169 4.9544217 -1.0094351 -8.1588372 -235.47702 0 59900 -235.47704 -235.47704 0.026930251 0.015756989 0.015762724 0.04927104 -235.47704 0 60000 -235.47704 -235.47704 -0.037816278 -0.025354994 -0.094449265 0.0063554243 -235.47704 0 60100 -235.47704 -235.47704 0.000770076 -0.0021520143 -0.0069331541 0.011395396 -235.47704 0 60200 -235.47704 -235.47704 1.4432775e-05 0.001879332 -0.00088047813 -0.00095555558 -235.47704 0 60223 -235.47704 -235.47704 9.3475362e-06 8.901922e-05 4.8638054e-05 -0.00010961467 -235.47704 0 Loop time of 0.219885 on 1 procs for 400 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.477024945 -235.477037015 -235.477037015 Force two-norm initial, final = 0.0214799 6.15872e-07 Force max component initial, final = 0.0174828 2.34893e-07 Final line search alpha, max atom move = 0.5 1.17447e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18043 | 0.18043 | 0.18043 | 0.0 | 82.06 Neigh | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 0.88 Comm | 0.0056829 | 0.0056829 | 0.0056829 | 0.0 | 2.58 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.04 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.15 Other | | 0.03142 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60223 -235.4777 -235.4777 -2.0326699 4.1196852 -1.5069263 -8.7107687 -235.4777 0 60300 -235.47771 -235.47771 0.011870285 0.0016622554 0.010075304 0.023873296 -235.47771 0 60390 -235.47771 -235.47771 0.0030354211 0.0032541205 0.002071848 0.0037802946 -235.47771 0 Loop time of 0.09148 on 1 procs for 167 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.477699001 -235.477711728 -235.477711728 Force two-norm initial, final = 0.0218091 1.17109e-05 Force max component initial, final = 0.0186654 8.10076e-06 Final line search alpha, max atom move = 1 8.10076e-06 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064974 | 0.064974 | 0.064974 | 0.0 | 71.03 Neigh | 0.016458 | 0.016458 | 0.016458 | 0.0 | 17.99 Comm | 0.0024958 | 0.0024958 | 0.0024958 | 0.0 | 2.73 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.16 Other | | 0.007394 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 60390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60390 -235.4783 -235.4783 -2.4558064 3.4956321 -1.9966768 -8.8663744 -235.4783 0 60400 -235.47831 -235.47831 -1.3184766 -1.6752842 -1.6487622 -0.63138356 -235.47831 0 60500 -235.47832 -235.47832 -0.03418976 -0.015421001 -0.026699427 -0.060448853 -235.47832 0 60600 -235.47832 -235.47832 -0.0034768746 -0.0021187269 -0.038930867 0.03061897 -235.47832 0 60620 -235.47832 -235.47832 -0.027037437 -0.014916381 -0.051094665 -0.015101263 -235.47832 0 Loop time of 0.0746911 on 1 procs for 230 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.47830426 -235.478316749 -235.478316749 Force two-norm initial, final = 0.0217316 0.000119922 Force max component initial, final = 0.0189988 0.000109484 Final line search alpha, max atom move = 1 0.000109484 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057042 | 0.057042 | 0.057042 | 0.0 | 76.37 Neigh | 0.0037899 | 0.0037899 | 0.0037899 | 0.0 | 5.07 Comm | 0.0034204 | 0.0034204 | 0.0034204 | 0.0 | 4.58 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.06 Modify | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.23 Other | | 0.01022 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 20 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 : 60620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60620 -235.47884 -235.47884 -2.6256155 3.1835417 -2.5391688 -8.5212194 -235.47884 0 60700 -235.47885 -235.47885 -0.071485556 -0.30288141 0.13659474 -0.048169998 -235.47885 0 60800 -235.47885 -235.47885 -0.10001503 -0.14741088 0.038750281 -0.19138448 -235.47885 0 60900 -235.47885 -235.47885 -0.041753906 -0.038547455 -0.019888 -0.066826262 -235.47885 0 61000 -235.47885 -235.47885 0.0088597656 -0.031504307 0.012105501 0.045978103 -235.47885 0 61100 -235.47885 -235.47885 2.0981932e-05 8.6065298e-05 9.9388578e-06 -3.305836e-05 -235.47885 0 61200 -235.47885 -235.47885 5.9214523e-05 6.8630118e-05 4.0722005e-05 6.8291447e-05 -235.47885 0 61294 -235.47885 -235.47885 6.8397969e-09 2.0423294e-08 -2.2479638e-08 2.2575735e-08 -235.47885 0 Loop time of 0.233642 on 1 procs for 674 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 = -235.478836845 -235.478847879 -235.478847879 Force two-norm initial, final = 0.0210045 2.15956e-10 Force max component initial, final = 0.0182591 4.83766e-11 Final line search alpha, max atom move = 1 4.83766e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18481 | 0.18481 | 0.18481 | 0.0 | 79.10 Neigh | 0.003561 | 0.003561 | 0.003561 | 0.0 | 1.52 Comm | 0.010181 | 0.010181 | 0.010181 | 0.0 | 4.36 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.04 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.24 Other | | 0.03444 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61294 -235.47928 -235.47928 -2.5551247 2.9440343 -2.9404923 -7.6689162 -235.47928 0 61300 -235.47929 -235.47929 0.75970326 2.9671231 1.6565017 -2.344515 -235.47929 0 61400 -235.47929 -235.47929 -0.30908637 -0.34432823 -0.24679463 -0.33613626 -235.47929 0 61500 -235.47929 -235.47929 0.18228213 0.20090147 0.16691575 0.17902917 -235.47929 0 61600 -235.47929 -235.47929 -0.058665037 -0.01926375 -0.077585568 -0.079145791 -235.47929 0 61700 -235.47929 -235.47929 0.024345511 0.014390088 0.029311592 0.029334854 -235.47929 0 61800 -235.47929 -235.47929 0.018378686 -0.0059072641 0.027663843 0.033379478 -235.47929 0 61900 -235.47929 -235.47929 0.019202054 0.020993719 0.012882935 0.023729509 -235.47929 0 62000 -235.47929 -235.47929 0.0058638149 0.0007526304 0.010571484 0.0062673307 -235.47929 0 62037 -235.47929 -235.47929 2.9879274e-05 0.0002490234 -0.00017375857 1.4372986e-05 -235.47929 0 Loop time of 0.316682 on 1 procs for 743 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.479284477 -235.479293135 -235.479293135 Force two-norm initial, final = 0.019336 3.12738e-06 Force max component initial, final = 0.0164327 7.15404e-07 Final line search alpha, max atom move = 0.5 3.57702e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2379 | 0.2379 | 0.2379 | 0.0 | 75.12 Neigh | 0.0034623 | 0.0034623 | 0.0034623 | 0.0 | 1.09 Comm | 0.038548 | 0.038548 | 0.038548 | 0.0 | 12.17 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.04 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.19 Other | | 0.03607 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 62037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62037 -235.47963 -235.47963 -2.1383623 3.0536862 -3.3441756 -6.1245975 -235.47963 0 62100 -235.47963 -235.47963 0.0093252214 -0.0015787415 -0.069220421 0.098774827 -235.47963 0 62200 -235.47963 -235.47963 -0.0093074141 -0.012243244 -0.019715749 0.0040367511 -235.47963 0 62247 -235.47963 -235.47963 5.3376647e-05 -4.7043277e-05 0.00019114249 1.6030729e-05 -235.47963 0 Loop time of 0.115645 on 1 procs for 210 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479628424 -235.47963387 -235.47963387 Force two-norm initial, final = 0.0167727 1.45533e-06 Force max component initial, final = 0.0131235 4.09573e-07 Final line search alpha, max atom move = 1 4.09573e-07 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081157 | 0.081157 | 0.081157 | 0.0 | 70.18 Neigh | 0.01892 | 0.01892 | 0.01892 | 0.0 | 16.36 Comm | 0.0035958 | 0.0035958 | 0.0035958 | 0.0 | 3.11 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.19 Other | | 0.01171 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 62247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62247 -235.47984 -235.47984 -1.4183176 3.3786298 -3.6946207 -3.9389618 -235.47984 0 62300 -235.47985 -235.47985 0.44603548 0.31745551 0.11903068 0.90162025 -235.47985 0 62400 -235.47985 -235.47985 0.02546237 -0.0046898603 0.041027334 0.040049637 -235.47985 0 62500 -235.47985 -235.47985 0.0050378356 0.00454008 0.012813869 -0.0022404427 -235.47985 0 62600 -235.47985 -235.47985 -3.0983807e-07 -0.00031003437 0.00019910155 0.0001100033 -235.47985 0 62621 -235.47985 -235.47985 3.044756e-08 1.0645792e-05 6.3010362e-06 -1.6855486e-05 -235.47985 0 Loop time of 0.115994 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479844552 -235.479846887 -235.479846887 Force two-norm initial, final = 0.0138678 4.49087e-08 Force max component initial, final = 0.00844016 3.61174e-08 Final line search alpha, max atom move = 1 3.61174e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092649 | 0.092649 | 0.092649 | 0.0 | 79.87 Neigh | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 1.04 Comm | 0.0050161 | 0.0050161 | 0.0050161 | 0.0 | 4.32 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.05 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.26 Other | | 0.01676 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 62621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62621 -235.47991 -235.47991 -0.42376342 3.8643696 -3.9949486 -1.1407113 -235.47991 0 62700 -235.47991 -235.47991 -0.002454258 -0.002824098 -0.031067524 0.026528848 -235.47991 0 62800 -235.47991 -235.47991 -0.00043167583 -0.00056134701 -0.00036084935 -0.00037283112 -235.47991 0 62900 -235.47991 -235.47991 -3.142146e-07 -2.7245017e-07 -7.0766568e-07 3.7472057e-08 -235.47991 0 62915 -235.47991 -235.47991 2.804159e-08 7.3473408e-08 3.6441006e-07 -3.537587e-07 -235.47991 0 Loop time of 0.0863199 on 1 procs for 294 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.47990605 -235.479906501 -235.479906501 Force two-norm initial, final = 0.0121778 1.16132e-09 Force max component initial, final = 0.00856009 7.80855e-10 Final line search alpha, max atom move = 1 7.80855e-10 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069967 | 0.069967 | 0.069967 | 0.0 | 81.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036407 | 0.0036407 | 0.0036407 | 0.0 | 4.22 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.05 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.28 Other | | 0.01243 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 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 : 62915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62915 -235.47982 -235.47982 0.59726021 -3.8183173 4.0008203 1.6092776 -235.47982 0 63000 -235.47982 -235.47982 0.03500601 0.11598972 -0.064999085 0.054027394 -235.47982 0 63100 -235.47982 -235.47982 0.024425917 0.056478959 -0.016575894 0.033374685 -235.47982 0 63200 -235.47982 -235.47982 0.027231829 0.042636524 0.0062873016 0.032771661 -235.47982 0 63300 -235.47982 -235.47982 -0.00022025576 -0.00035905722 0.00041464549 -0.00071635555 -235.47982 0 63363 -235.47982 -235.47982 5.9805826e-06 -6.3132065e-06 -1.1342206e-05 3.5597161e-05 -235.47982 0 Loop time of 0.145466 on 1 procs for 448 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 = -235.479822485 -235.479823096 -235.479823096 Force two-norm initial, final = 0.012381 8.12656e-08 Force max component initial, final = 0.00857266 7.62745e-08 Final line search alpha, max atom move = 1 7.62745e-08 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11728 | 0.11728 | 0.11728 | 0.0 | 80.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062077 | 0.0062077 | 0.0062077 | 0.0 | 4.27 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.04 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.25 Other | | 0.02156 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 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 : 63363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63363 -235.47959 -235.47959 1.5602651 -3.414131 3.7400397 4.3548865 -235.47959 0 63400 -235.47959 -235.47959 -0.079051729 0.060996168 -0.36987346 0.071722107 -235.47959 0 63500 -235.47959 -235.47959 -0.0097990026 -0.0065791101 0.0014377114 -0.024255609 -235.47959 0 63600 -235.47959 -235.47959 -7.8710993e-06 -4.3207961e-06 -8.7400227e-06 -1.0552479e-05 -235.47959 0 63644 -235.47959 -235.47959 -5.8845873e-07 -3.6758274e-06 3.2148883e-06 -1.3044371e-06 -235.47959 0 Loop time of 0.087044 on 1 procs for 281 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 = -235.479587253 -235.479590021 -235.479590021 Force two-norm initial, final = 0.0145661 1.08594e-08 Force max component initial, final = 0.00933135 7.87663e-09 Final line search alpha, max atom move = 1 7.87663e-09 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070065 | 0.070065 | 0.070065 | 0.0 | 80.49 Neigh | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.62 Comm | 0.0036747 | 0.0036747 | 0.0036747 | 0.0 | 4.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.05 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.24 Other | | 0.0125 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 63644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63644 -235.47923 -235.47923 2.2896318 -3.134631 3.4383068 6.5652196 -235.47923 0 63700 -235.47923 -235.47923 0.046526753 0.054380679 0.035940342 0.049259237 -235.47923 0 63800 -235.47923 -235.47923 -0.0087557665 -0.0056068055 -0.0098388817 -0.010821612 -235.47923 0 63900 -235.47923 -235.47923 -1.2520677e-05 -1.7247301e-05 -8.538804e-06 -1.1775927e-05 -235.47923 0 64000 -235.47923 -235.47923 1.6708631e-07 -4.663351e-07 -6.9292441e-08 1.0368865e-06 -235.47923 0 64026 -235.47923 -235.47923 5.9315774e-07 -4.4969177e-07 -1.7643259e-06 3.9934909e-06 -235.47923 0 Loop time of 0.174104 on 1 procs for 382 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479226762 -235.479232804 -235.479232804 Force two-norm initial, final = 0.0177325 9.42137e-09 Force max component initial, final = 0.0140675 8.55679e-09 Final line search alpha, max atom move = 1 8.55679e-09 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12825 | 0.12825 | 0.12825 | 0.0 | 73.66 Neigh | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 1.00 Comm | 0.0054173 | 0.0054173 | 0.0054173 | 0.0 | 3.11 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.18 Other | | 0.03833 | | | 22.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8371 ave 8371 max 8371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8371 Ave neighs/atom = 72.1638 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 : 64026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64026 -235.47876 -235.47876 2.7113712 -3.0505828 3.0604617 8.1242347 -235.47876 0 64100 -235.47877 -235.47877 0.071110186 -0.013236779 0.10389341 0.12267392 -235.47877 0 64200 -235.47877 -235.47877 0.019837053 -0.012388856 0.014340634 0.05755938 -235.47877 0 64300 -235.47877 -235.47877 0.02680587 -0.0069001753 0.007082898 0.080234887 -235.47877 0 64400 -235.47877 -235.47877 0.020261624 0.022738487 0.00047224653 0.037574139 -235.47877 0 64500 -235.47877 -235.47877 0.0015173045 -0.00089217179 -0.0084766899 0.013920775 -235.47877 0 64600 -235.47877 -235.47877 -0.0042974513 -0.016483548 0.00028168605 0.0033095083 -235.47877 0 64611 -235.47877 -235.47877 -0.012355648 -0.013391892 -0.01984859 -0.0038264627 -235.47877 0 Loop time of 0.432076 on 1 procs for 585 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478764745 -235.47877406 -235.47877406 Force two-norm initial, final = 0.0203971 5.34457e-05 Force max component initial, final = 0.0174082 4.25307e-05 Final line search alpha, max atom move = 1 4.25307e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34131 | 0.34131 | 0.34131 | 0.0 | 78.99 Neigh | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.34 Comm | 0.0091588 | 0.0091588 | 0.0091588 | 0.0 | 2.12 Output | 0.015779 | 0.015779 | 0.015779 | 0.0 | 3.65 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.12 Other | | 0.06382 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64611 -235.47822 -235.47822 2.74533 -3.3258151 2.594869 8.966936 -235.47822 0 64700 -235.47823 -235.47823 0.31143899 0.4125179 0.026517916 0.49528114 -235.47823 0 64746 -235.47823 -235.47823 0.0072522936 0.0015718458 0.011784966 0.0084000695 -235.47823 0 Loop time of 0.0671961 on 1 procs for 135 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478220088 -235.478231742 -235.478231742 Force two-norm initial, final = 0.0220444 3.29525e-05 Force max component initial, final = 0.019214 2.52526e-05 Final line search alpha, max atom move = 1 2.52526e-05 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050128 | 0.050128 | 0.050128 | 0.0 | 74.60 Neigh | 0.0054421 | 0.0054421 | 0.0054421 | 0.0 | 8.10 Comm | 0.0028577 | 0.0028577 | 0.0028577 | 0.0 | 4.25 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.03 Modify | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.24 Other | | 0.008588 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64746 -235.4776 -235.4776 2.6488892 -3.5795311 2.1484587 9.3777399 -235.4776 0 64800 -235.47762 -235.47762 0.0038463337 -0.023228352 0.0058854787 0.028881875 -235.47762 0 64900 -235.47762 -235.47762 -0.00053804818 -0.00059997073 -0.0001835161 -0.00083065771 -235.47762 0 64927 -235.47762 -235.47762 3.7074225e-06 6.3895909e-05 4.0084665e-06 -5.6782108e-05 -235.47762 0 Loop time of 0.082803 on 1 procs for 181 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.477603416 -235.47761648 -235.47761648 Force two-norm initial, final = 0.0229024 3.22355e-07 Force max component initial, final = 0.0200944 1.36921e-07 Final line search alpha, max atom move = 0.5 6.84603e-08 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062456 | 0.062456 | 0.062456 | 0.0 | 75.43 Neigh | 0.0040376 | 0.0040376 | 0.0040376 | 0.0 | 4.88 Comm | 0.0037618 | 0.0037618 | 0.0037618 | 0.0 | 4.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.04 Modify | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.24 Other | | 0.01232 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 Neighbor list builds = 18 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 : 64927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64927 -235.47692 -235.47692 2.2065575 -4.2163075 1.6395428 9.1964371 -235.47692 0 65000 -235.47693 -235.47693 0.067189472 0.04228042 0.14191775 0.017370243 -235.47693 0 65100 -235.47693 -235.47693 -0.0035823383 -0.0027636779 -0.0061913745 -0.0017919624 -235.47693 0 65200 -235.47693 -235.47693 -0.00047630751 0.0003064714 -0.001632326 -0.00010306791 -235.47693 0 65280 -235.47693 -235.47693 -3.3184276e-08 8.846374e-06 1.6965364e-06 -1.0642463e-05 -235.47693 0 Loop time of 0.138966 on 1 procs for 353 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.476918474 -235.476931694 -235.476931694 Force two-norm initial, final = 0.0229132 3.12416e-08 Force max component initial, final = 0.0197061 2.28036e-08 Final line search alpha, max atom move = 1 2.28036e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10423 | 0.10423 | 0.10423 | 0.0 | 75.01 Neigh | 0.007709 | 0.007709 | 0.007709 | 0.0 | 5.55 Comm | 0.0064042 | 0.0064042 | 0.0064042 | 0.0 | 4.61 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.03 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.25 Other | | 0.02022 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 Neighbor list builds = 30 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 : 65280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65280 -235.47616 -235.47616 1.5627232 -5.0526949 1.128888 8.6119765 -235.47616 0 65300 -235.47617 -235.47617 -0.1206156 -0.17953237 -0.1670618 -0.015252645 -235.47617 0 65400 -235.47617 -235.47617 0.13709684 0.092931373 0.17109335 0.14726579 -235.47617 0 65500 -235.47617 -235.47617 0.0026061546 -0.0020064807 0.0039280616 0.005896883 -235.47617 0 65554 -235.47617 -235.47617 0.011487856 0.02023037 0.0072740155 0.0069591835 -235.47617 0 Loop time of 0.12048 on 1 procs for 274 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.476162535 -235.476174987 -235.476174987 Force two-norm initial, final = 0.0224839 4.89373e-05 Force max component initial, final = 0.0184538 4.33515e-05 Final line search alpha, max atom move = 1 4.33515e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092407 | 0.092407 | 0.092407 | 0.0 | 76.70 Neigh | 0.0040104 | 0.0040104 | 0.0040104 | 0.0 | 3.33 Comm | 0.0053949 | 0.0053949 | 0.0053949 | 0.0 | 4.48 Output | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.04 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.25 Other | | 0.01832 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 65554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65554 -235.47533 -235.47533 0.79104271 -6.018581 0.62073313 7.7709761 -235.47533 0 65600 -235.47534 -235.47534 0.11382039 0.19344128 0.064408209 0.08361167 -235.47534 0 65700 -235.47534 -235.47534 0.0016691507 -0.0083873023 0.0096518921 0.0037428623 -235.47534 0 65800 -235.47534 -235.47534 3.1832221e-05 5.0479023e-06 2.211757e-05 6.8331189e-05 -235.47534 0 65900 -235.47534 -235.47534 7.123409e-06 5.2761082e-06 6.5532071e-06 9.5409116e-06 -235.47534 0 65994 -235.47534 -235.47534 8.4970232e-10 -7.8570753e-08 6.5274957e-09 7.4592364e-08 -235.47534 0 Loop time of 0.330712 on 1 procs for 440 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.475327676 -235.475338924 -235.475338924 Force two-norm initial, final = 0.0220157 2.33576e-10 Force max component initial, final = 0.0166517 1.68369e-10 Final line search alpha, max atom move = 1 1.68369e-10 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24763 | 0.24763 | 0.24763 | 0.0 | 74.88 Neigh | 0.0026767 | 0.0026767 | 0.0026767 | 0.0 | 0.81 Comm | 0.0078304 | 0.0078304 | 0.0078304 | 0.0 | 2.37 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.14 Other | | 0.07204 | | | 21.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65994 -235.4744 -235.4744 -0.42323696 -7.5000898 0.099700312 6.1306787 -235.4744 0 66000 -235.47441 -235.47441 -6.6167536 1.1419587 -16.910906 -4.0813136 -235.47441 0 66100 -235.47441 -235.47441 0.054369153 0.10731498 0.018395503 0.037396972 -235.47441 0 66200 -235.47441 -235.47441 0.038444185 -0.017321896 0.036885281 0.095769171 -235.47441 0 66300 -235.47441 -235.47441 0.0034706641 -0.0051495592 0.0032947991 0.012266752 -235.47441 0 66371 -235.47441 -235.47441 6.5080333e-05 0.00018593316 -0.00011736496 0.00012667281 -235.47441 0 Loop time of 0.156548 on 1 procs for 377 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.474402686 -235.4744114 -235.4744114 Force two-norm initial, final = 0.0215173 1.60995e-06 Force max component initial, final = 0.0160712 3.98436e-07 Final line search alpha, max atom move = 0.5 1.99218e-07 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12232 | 0.12232 | 0.12232 | 0.0 | 78.14 Neigh | 0.0025907 | 0.0025907 | 0.0025907 | 0.0 | 1.65 Comm | 0.006882 | 0.006882 | 0.006882 | 0.0 | 4.40 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.05 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.25 Other | | 0.02429 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 66371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66371 -235.47337 -235.47337 -0.98930619 -8.2806234 -0.39688776 5.7095926 -235.47337 0 66400 -235.47338 -235.47338 0.054057921 0.080719832 0.084895159 -0.0034412288 -235.47338 0 66500 -235.47338 -235.47338 0.034300758 0.051999212 0.025574955 0.025328108 -235.47338 0 66600 -235.47338 -235.47338 0.063987581 0.10955254 0.10163033 -0.019220133 -235.47338 0 66700 -235.47338 -235.47338 0.004821702 0.0051594857 0.010889452 -0.0015838316 -235.47338 0 66800 -235.47338 -235.47338 7.0174e-05 4.0178739e-05 4.8116239e-05 0.00012222702 -235.47338 0 66900 -235.47338 -235.47338 -9.1645607e-08 3.6146613e-06 -3.0067565e-07 -3.5889224e-06 -235.47338 0 67000 -235.47338 -235.47338 -2.3948138e-09 -9.7458075e-10 4.92662e-09 -1.1136481e-08 -235.47338 0 67047 -235.47338 -235.47338 1.2941538e-08 1.291877e-08 1.6221688e-08 9.6841555e-09 -235.47338 0 Loop time of 0.295752 on 1 procs for 676 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.473369061 -235.473377588 -235.473377588 Force two-norm initial, final = 0.0223086 5.3193e-11 Force max component initial, final = 0.0177437 3.47595e-11 Final line search alpha, max atom move = 1 3.47595e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23823 | 0.23823 | 0.23823 | 0.0 | 80.55 Neigh | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.38 Comm | 0.012092 | 0.012092 | 0.012092 | 0.0 | 4.09 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.04 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.23 Other | | 0.04349 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67047 -235.47222 -235.47222 -2.5566858 -10.193311 -0.89453523 3.4177893 -235.47222 0 67100 -235.47222 -235.47222 -0.25172182 -0.24640434 -0.53262585 0.023864722 -235.47222 0 67200 -235.47222 -235.47222 -0.061057764 0.011549575 -0.060800251 -0.13392262 -235.47222 0 67300 -235.47222 -235.47222 -0.0041187686 -0.0042825473 -0.0090823937 0.0010086353 -235.47222 0 67400 -235.47222 -235.47222 -2.1856555e-05 -0.0020508439 0.00099244197 0.00099283224 -235.47222 0 67500 -235.47222 -235.47222 1.2658269e-07 5.0225588e-07 6.7002422e-07 -7.9253202e-07 -235.47222 0 67547 -235.47222 -235.47222 -1.3489002e-08 -6.6004905e-08 1.5571668e-08 9.9662314e-09 -235.47222 0 Loop time of 0.213549 on 1 procs for 500 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.4722184 -235.472224212 -235.472224212 Force two-norm initial, final = 0.0235993 1.95551e-10 Force max component initial, final = 0.0218421 1.41441e-10 Final line search alpha, max atom move = 1 1.41441e-10 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1668 | 0.1668 | 0.1668 | 0.0 | 78.11 Neigh | 0.0027676 | 0.0027676 | 0.0027676 | 0.0 | 1.30 Comm | 0.0094452 | 0.0094452 | 0.0094452 | 0.0 | 4.42 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.04 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.25 Other | | 0.03391 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 67547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67547 -235.47093 -235.47093 -3.522562 -11.468119 -1.3683664 2.2687992 -235.47093 0 67600 -235.47093 -235.47093 -0.074026521 -0.022814347 -0.061965477 -0.13729974 -235.47093 0 67700 -235.47093 -235.47093 0.0010011613 -0.010789444 0.0043343809 0.0094585471 -235.47093 0 67800 -235.47093 -235.47093 0.00018971634 0.00030040197 0.00018528721 8.3459846e-05 -235.47093 0 67900 -235.47093 -235.47093 3.41688e-08 8.7315826e-06 -2.5648343e-05 1.7019266e-05 -235.47093 0 67941 -235.47093 -235.47093 6.8366677e-09 1.875233e-10 8.0135551e-09 1.2308925e-08 -235.47093 0 Loop time of 0.164495 on 1 procs for 394 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 = -235.470926785 -235.470931737 -235.470931737 Force two-norm initial, final = 0.0256022 6.0308e-10 Force max component initial, final = 0.0245735 1.19337e-10 Final line search alpha, max atom move = 0.5 5.96684e-11 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12845 | 0.12845 | 0.12845 | 0.0 | 78.09 Neigh | 0.002346 | 0.002346 | 0.002346 | 0.0 | 1.43 Comm | 0.0073919 | 0.0073919 | 0.0073919 | 0.0 | 4.49 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.04 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.25 Other | | 0.02583 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 67941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67941 -235.46948 -235.46948 -4.7439877 -13.052028 -1.8371934 0.65725817 -235.46948 0 68000 -235.46948 -235.46948 0.0027122278 -0.032485508 0.023951109 0.016671082 -235.46948 0 68082 -235.46948 -235.46948 -0.0011259003 -0.0029303232 -0.00046047271 1.3095023e-05 -235.46948 0 Loop time of 0.0617599 on 1 procs for 141 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.469480527 -235.469484427 -235.469484427 Force two-norm initial, final = 0.0285357 8.97797e-06 Force max component initial, final = 0.0279672 6.27926e-06 Final line search alpha, max atom move = 1 6.27926e-06 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047193 | 0.047193 | 0.047193 | 0.0 | 76.41 Neigh | 0.0018253 | 0.0018253 | 0.0018253 | 0.0 | 2.96 Comm | 0.0028906 | 0.0028906 | 0.0028906 | 0.0 | 4.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Modify | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.22 Other | | 0.009681 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 68082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68082 -235.46786 -235.46786 -5.9104588 -14.600327 -2.292776 -0.83827372 -235.46786 0 68100 -235.46787 -235.46787 0.14027992 0.44643321 0.51261367 -0.5382071 -235.46787 0 68200 -235.46787 -235.46787 0.036934621 0.097647237 0.059892627 -0.046736001 -235.46787 0 68300 -235.46787 -235.46787 0.0013884608 -0.0017254334 4.4923899e-05 0.0058458919 -235.46787 0 68400 -235.46787 -235.46787 0.00025191966 0.00032408637 0.00034364901 8.8023594e-05 -235.46787 0 68500 -235.46787 -235.46787 -1.1198277e-07 3.0328948e-06 -8.0288858e-06 4.6600427e-06 -235.46787 0 68511 -235.46787 -235.46787 -6.9038468e-08 6.4643022e-07 9.7853196e-07 -1.8320776e-06 -235.46787 0 Loop time of 0.184464 on 1 procs for 429 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.467862672 -235.467865911 -235.467865911 Force two-norm initial, final = 0.031892 9.13515e-09 Force max component initial, final = 0.0312844 3.92546e-09 Final line search alpha, max atom move = 1 3.92546e-09 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14438 | 0.14438 | 0.14438 | 0.0 | 78.27 Neigh | 0.0022819 | 0.0022819 | 0.0022819 | 0.0 | 1.24 Comm | 0.0082407 | 0.0082407 | 0.0082407 | 0.0 | 4.47 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.06 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.27 Other | | 0.02895 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 68511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68511 -235.46606 -235.46606 -7.0503713 -16.139963 -2.7278851 -2.2832657 -235.46606 0 68600 -235.46606 -235.46606 -0.03172465 -0.089817757 0.032303148 -0.037659339 -235.46606 0 68700 -235.46606 -235.46606 -0.000262178 -0.00017608484 -0.00026041734 -0.00035003182 -235.46606 0 68800 -235.46606 -235.46606 -2.1273399e-06 6.5930174e-06 -1.1908185e-05 -1.0668525e-06 -235.46606 0 68876 -235.46606 -235.46606 3.0503702e-07 3.0068491e-07 2.9662736e-07 3.1779878e-07 -235.46606 0 Loop time of 0.171992 on 1 procs for 365 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.466057998 -235.466060853 -235.466060853 Force two-norm initial, final = 0.0355281 2.3502e-09 Force max component initial, final = 0.0345828 6.80914e-10 Final line search alpha, max atom move = 0.5 3.40457e-10 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13712 | 0.13712 | 0.13712 | 0.0 | 79.72 Neigh | 0.002346 | 0.002346 | 0.002346 | 0.0 | 1.36 Comm | 0.0070374 | 0.0070374 | 0.0070374 | 0.0 | 4.09 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.24 Other | | 0.02502 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 68876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68876 -235.46405 -235.46405 -8.2035381 -17.68517 -3.2167477 -3.7086967 -235.46405 0 68900 -235.46405 -235.46405 -1.4554607 -1.6520387 -1.1433339 -1.5710094 -235.46405 0 69000 -235.46405 -235.46405 -0.012764971 -0.0001727659 -0.044475855 0.0063537093 -235.46405 0 69100 -235.46405 -235.46405 0.002386789 0.0029693559 -0.0064044718 0.010595483 -235.46405 0 69200 -235.46405 -235.46405 -0.00060324732 -0.00027957272 -0.001271127 -0.00025904222 -235.46405 0 69232 -235.46405 -235.46405 -2.5012045e-05 -2.4069038e-05 -2.524884e-05 -2.5718258e-05 -235.46405 0 Loop time of 0.220826 on 1 procs for 356 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.464052141 -235.464054827 -235.464054827 Force two-norm initial, final = 0.0394013 1.58235e-07 Force max component initial, final = 0.037893 5.51027e-08 Final line search alpha, max atom move = 0.5 2.75514e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1883 | 0.1883 | 0.1883 | 0.0 | 85.27 Neigh | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.78 Comm | 0.0066209 | 0.0066209 | 0.0066209 | 0.0 | 3.00 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.18 Other | | 0.02371 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 69232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69232 -235.46183 -235.46183 -9.0725484 -19.028239 -3.3634049 -4.8260014 -235.46183 0 69300 -235.46184 -235.46184 -0.035920469 -0.10707601 -0.046460068 0.045774674 -235.46184 0 69400 -235.46184 -235.46184 -0.0019146195 -0.0018960622 -0.00046210577 -0.0033856905 -235.46184 0 69500 -235.46184 -235.46184 -0.0018172183 0.00040797133 -0.002165996 -0.0036936302 -235.46184 0 69568 -235.46184 -235.46184 -4.5592149e-05 5.6240295e-05 -0.00012123978 -7.1776964e-05 -235.46184 0 Loop time of 0.143633 on 1 procs for 336 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.461833016 -235.461835779 -235.461835779 Force two-norm initial, final = 0.0427292 4.44922e-07 Force max component initial, final = 0.0407699 2.59751e-07 Final line search alpha, max atom move = 1 2.59751e-07 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11151 | 0.11151 | 0.11151 | 0.0 | 77.63 Neigh | 0.002337 | 0.002337 | 0.002337 | 0.0 | 1.63 Comm | 0.0064435 | 0.0064435 | 0.0064435 | 0.0 | 4.49 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.24 Other | | 0.02295 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 69568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69568 -235.45939 -235.45939 -10.16015 -20.480858 -3.8946754 -6.1049164 -235.45939 0 69600 -235.45939 -235.45939 0.018329661 0.1611909 -0.044312197 -0.061889725 -235.45939 0 69700 -235.45939 -235.45939 -0.021975255 -0.065820725 0.0098487293 -0.0099537696 -235.45939 0 69800 -235.45939 -235.45939 -0.0087338016 0.021094624 -0.030388789 -0.01690724 -235.45939 0 69900 -235.45939 -235.45939 -0.0031431935 -0.01623877 0.0019722755 0.0048369142 -235.45939 0 69992 -235.45939 -235.45939 -0.0012601708 -0.0012066253 -0.00052000297 -0.0020538842 -235.45939 0 Loop time of 0.166189 on 1 procs for 424 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.45939117 -235.459394073 -235.459394073 Force two-norm initial, final = 0.0465822 5.34703e-06 Force max component initial, final = 0.0438813 4.40036e-06 Final line search alpha, max atom move = 1 4.40036e-06 Iterations, force evaluations = 424 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13189 | 0.13189 | 0.13189 | 0.0 | 79.36 Neigh | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.35 Comm | 0.0072351 | 0.0072351 | 0.0072351 | 0.0 | 4.35 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.25 Other | | 0.026 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 69992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69992 -235.45672 -235.45672 -11.181283 -21.867003 -4.4274496 -7.2493959 -235.45672 0 70000 -235.45672 -235.45672 2.4519157 2.1546536 -0.81251973 6.0136131 -235.45672 0 70100 -235.45672 -235.45672 -0.41950013 -0.29854487 -0.38270852 -0.57724702 -235.45672 0 70200 -235.45672 -235.45672 -0.0010770555 0.00025800624 -0.00038217588 -0.0031069969 -235.45672 0 70300 -235.45672 -235.45672 -2.4017699e-05 0.00018088176 0.00013342227 -0.00038635713 -235.45672 0 70320 -235.45672 -235.45672 -5.3541596e-05 -0.00019617938 -7.7665757e-05 0.00011322035 -235.45672 0 Loop time of 0.140997 on 1 procs for 328 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 = -235.456715083 -235.456718245 -235.456718245 Force two-norm initial, final = 0.0502909 5.71582e-07 Force max component initial, final = 0.04685 4.20342e-07 Final line search alpha, max atom move = 1 4.20342e-07 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11123 | 0.11123 | 0.11123 | 0.0 | 78.89 Neigh | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.68 Comm | 0.0062141 | 0.0062141 | 0.0062141 | 0.0 | 4.41 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.06 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.27 Other | | 0.02212 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 70320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70320 -235.4538 -235.4538 -12.002545 -23.095662 -4.7744484 -8.1375245 -235.4538 0 70400 -235.4538 -235.4538 0.0091683595 -0.10257145 -0.007193897 0.13727043 -235.4538 0 70500 -235.4538 -235.4538 0.00038524125 0.0013630208 0.00090943328 -0.0011167303 -235.4538 0 70559 -235.4538 -235.4538 -0.0016446166 -0.00052622393 -0.00072113175 -0.0036864941 -235.4538 0 Loop time of 0.116487 on 1 procs for 239 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.453797512 -235.453800997 -235.453800997 Force two-norm initial, final = 0.0534777 8.13458e-06 Force max component initial, final = 0.0494811 7.89773e-06 Final line search alpha, max atom move = 1 7.89773e-06 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09844 | 0.09844 | 0.09844 | 0.0 | 84.51 Neigh | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.51 Comm | 0.0037889 | 0.0037889 | 0.0037889 | 0.0 | 3.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.19 Other | | 0.0134 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 70559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70559 -235.45063 -235.45063 -12.739819 -24.174014 -5.1588705 -8.8865725 -235.45063 0 70600 -235.45064 -235.45064 -0.02953736 -0.033421965 -0.012086027 -0.043104089 -235.45064 0 70700 -235.45064 -235.45064 -0.036772367 -0.081780681 -0.019138784 -0.0093976349 -235.45064 0 70800 -235.45064 -235.45064 -0.031064618 0.013578751 -0.029872101 -0.076900503 -235.45064 0 70900 -235.45064 -235.45064 -0.020205115 -0.0018047566 -0.049899786 -0.0089108018 -235.45064 0 70988 -235.45064 -235.45064 0.0075700169 0.006562486 0.0090304596 0.0071171052 -235.45064 0 Loop time of 0.297168 on 1 procs for 429 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.450633006 -235.450636808 -235.450636808 Force two-norm initial, final = 0.0563006 2.90741e-05 Force max component initial, final = 0.0517899 1.9345e-05 Final line search alpha, max atom move = 1 1.9345e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20309 | 0.20309 | 0.20309 | 0.0 | 68.34 Neigh | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.21 Comm | 0.0067387 | 0.0067387 | 0.0067387 | 0.0 | 2.27 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.14 Other | | 0.08625 | | | 29.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 70988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70988 -235.44722 -235.44722 -13.39186 -25.132986 -5.5273863 -9.5152061 -235.44722 0 71000 -235.44722 -235.44722 -0.23262734 -0.12085089 -0.29242127 -0.28460987 -235.44722 0 71100 -235.44722 -235.44722 0.080399893 -0.1779187 0.19841308 0.22070529 -235.44722 0 71200 -235.44722 -235.44722 0.013572505 0.004959427 0.057088923 -0.021330836 -235.44722 0 71272 -235.44722 -235.44722 0.0034301852 0.012611514 -0.0065681034 0.0042471448 -235.44722 0 Loop time of 0.231844 on 1 procs for 284 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.447218343 -235.447222441 -235.447222441 Force two-norm initial, final = 0.0588038 3.84372e-05 Force max component initial, final = 0.0538428 2.70199e-05 Final line search alpha, max atom move = 1 2.70199e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15566 | 0.15566 | 0.15566 | 0.0 | 67.14 Neigh | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.41 Comm | 0.033094 | 0.033094 | 0.033094 | 0.0 | 14.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.13 Other | | 0.04178 | | | 18.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 71272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71272 -235.44355 -235.44355 -13.925416 -25.932408 -5.8965383 -9.947302 -235.44355 0 71300 -235.44356 -235.44356 0.024457108 -0.08414704 -0.056464694 0.21398306 -235.44356 0 71400 -235.44356 -235.44356 0.012382693 0.012881187 0.0053598282 0.018907064 -235.44356 0 71500 -235.44356 -235.44356 5.1544709e-05 8.1836432e-05 0.00011578039 -4.2982695e-05 -235.44356 0 71600 -235.44356 -235.44356 -3.0277459e-06 -6.316599e-06 -1.5337604e-06 -1.2328784e-06 -235.44356 0 71633 -235.44356 -235.44356 -6.8219906e-10 9.6402802e-10 -3.0173106e-08 2.716248e-08 -235.44356 0 Loop time of 0.277356 on 1 procs for 361 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.443552831 -235.443557203 -235.443557203 Force two-norm initial, final = 0.0608536 1.1698e-09 Force max component initial, final = 0.0555537 2.12789e-10 Final line search alpha, max atom move = 0.5 1.06394e-10 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18317 | 0.18317 | 0.18317 | 0.0 | 66.04 Neigh | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.40 Comm | 0.0059977 | 0.0059977 | 0.0059977 | 0.0 | 2.16 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.12 Other | | 0.08667 | | | 31.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 71633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71633 -235.43964 -235.43964 -14.332412 -26.576571 -6.2277094 -10.192954 -235.43964 0 71700 -235.43964 -235.43964 -0.011208262 0.016068376 -0.19574486 0.1460517 -235.43964 0 71800 -235.43964 -235.43964 0.010336657 0.025180854 0.0065336482 -0.0007045317 -235.43964 0 71900 -235.43964 -235.43964 0.0014872746 -0.0034424585 -0.0021021098 0.010006392 -235.43964 0 72000 -235.43964 -235.43964 0.00077759091 0.00050565916 0.00050033173 0.0013267819 -235.43964 0 72045 -235.43964 -235.43964 3.3741765e-08 -9.2605405e-09 1.4318452e-08 9.6167383e-08 -235.43964 0 Loop time of 0.296677 on 1 procs for 412 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.439638266 -235.439642809 -235.439642809 Force two-norm initial, final = 0.0624459 1.13583e-09 Force max component initial, final = 0.0569318 3.07935e-10 Final line search alpha, max atom move = 0.5 1.53968e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25018 | 0.25018 | 0.25018 | 0.0 | 84.33 Neigh | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.40 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 6.26 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.12 Other | | 0.02633 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 72045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72045 -235.43548 -235.43548 -14.612529 -27.018107 -6.5574177 -10.262061 -235.43548 0 72100 -235.43548 -235.43548 0.055931592 0.051229433 0.079621354 0.03694399 -235.43548 0 72200 -235.43548 -235.43548 0.16721002 0.31669767 0.13303375 0.051898623 -235.43548 0 72300 -235.43548 -235.43548 0.077400476 0.033468864 0.12229247 0.076440097 -235.43548 0 72400 -235.43548 -235.43548 0.0041483758 0.0092880295 0.0031282414 2.8856473e-05 -235.43548 0 72491 -235.43548 -235.43548 -0.025068282 -0.018308205 -0.025445283 -0.031451357 -235.43548 0 Loop time of 0.353979 on 1 procs for 446 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.435479052 -235.435483712 -235.435483712 Force two-norm initial, final = 0.0635131 9.53807e-05 Force max component initial, final = 0.0578758 6.73687e-05 Final line search alpha, max atom move = 1 6.73687e-05 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30277 | 0.30277 | 0.30277 | 0.0 | 85.53 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.22 Comm | 0.0076604 | 0.0076604 | 0.0076604 | 0.0 | 2.16 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.12 Other | | 0.04226 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 72491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72491 -235.43108 -235.43108 -14.813681 -27.272496 -6.9252951 -10.243253 -235.43108 0 72500 -235.43109 -235.43109 -2.1088495 -1.6829073 -1.3813291 -3.2623122 -235.43109 0 72600 -235.43109 -235.43109 0.10629037 0.22648561 -0.093937003 0.1863225 -235.43109 0 72700 -235.43109 -235.43109 0.053824208 0.043771054 0.064579762 0.053121808 -235.43109 0 72800 -235.43109 -235.43109 -0.025161826 -0.024746066 -0.022547831 -0.02819158 -235.43109 0 72900 -235.43109 -235.43109 4.2929385e-07 1.6116079e-05 9.8665568e-06 -2.4694754e-05 -235.43109 0 73000 -235.43109 -235.43109 1.3780609e-09 1.4107944e-09 -5.4173894e-09 8.1407777e-09 -235.43109 0 73016 -235.43109 -235.43109 -3.962913e-08 -3.2086994e-08 -4.100535e-08 -4.5795047e-08 -235.43109 0 Loop time of 0.405542 on 1 procs for 525 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.431082585 -235.431087305 -235.431087305 Force two-norm initial, final = 0.0641743 1.48758e-10 Force max component initial, final = 0.0584188 9.80895e-11 Final line search alpha, max atom move = 1 9.80895e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27193 | 0.27193 | 0.27193 | 0.0 | 67.05 Neigh | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.30 Comm | 0.0087206 | 0.0087206 | 0.0087206 | 0.0 | 2.15 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.13 Other | | 0.123 | | | 30.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 73016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73016 -235.42646 -235.42646 -14.859806 -27.268779 -7.2590853 -10.051553 -235.42646 0 73100 -235.42646 -235.42646 -0.085301154 0.087049581 0.19470327 -0.53765631 -235.42646 0 73200 -235.42646 -235.42646 -0.0027970184 0.0037870692 -0.0043697048 -0.0078084194 -235.42646 0 73300 -235.42646 -235.42646 -1.7371072e-06 -1.5924201e-06 2.109592e-06 -5.7284935e-06 -235.42646 0 73400 -235.42646 -235.42646 -1.320348e-06 7.108539e-07 -9.0478919e-07 -3.7671087e-06 -235.42646 0 73500 -235.42646 -235.42646 2.8570952e-07 4.3713165e-07 3.7718626e-07 4.281064e-08 -235.42646 0 73600 -235.42646 -235.42646 5.3225693e-09 -1.8578761e-08 -1.4364388e-08 4.8910857e-08 -235.42646 0 73700 -235.42646 -235.42646 -2.6325941e-09 -8.7083472e-09 -4.016806e-09 4.8273709e-09 -235.42646 0 73729 -235.42646 -235.42646 4.3879365e-09 1.2115043e-09 6.5552875e-09 5.3970178e-09 -235.42646 0 Loop time of 0.383253 on 1 procs for 713 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.426459554 -235.426464263 -235.426464263 Force two-norm initial, final = 0.0641986 1.99301e-11 Force max component initial, final = 0.0584089 1.404e-11 Final line search alpha, max atom move = 1 1.404e-11 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30586 | 0.30586 | 0.30586 | 0.0 | 79.81 Neigh | 0.018151 | 0.018151 | 0.018151 | 0.0 | 4.74 Comm | 0.012811 | 0.012811 | 0.012811 | 0.0 | 3.34 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.20 Other | | 0.04556 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 73729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73729 -235.42162 -235.42162 -14.776492 -27.0461 -7.5986227 -9.6847523 -235.42162 0 73800 -235.42163 -235.42163 0.015656109 0.030204566 0.013373128 0.0033906326 -235.42163 0 73850 -235.42163 -235.42163 -0.0026473545 -0.0017243863 -0.0029417841 -0.0032758932 -235.42163 0 Loop time of 0.042805 on 1 procs for 121 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.421623793 -235.421628449 -235.421628449 Force two-norm initial, final = 0.0636896 1.21045e-05 Force max component initial, final = 0.0579299 7.01623e-06 Final line search alpha, max atom move = 1 7.01623e-06 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0338 | 0.0338 | 0.0338 | 0.0 | 78.96 Neigh | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 1.10 Comm | 0.001894 | 0.001894 | 0.001894 | 0.0 | 4.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.03 Modify | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.24 Other | | 0.006523 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 73850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73850 -235.41659 -235.41659 -14.51105 -26.541327 -7.9191796 -9.0726448 -235.41659 0 73900 -235.4166 -235.4166 0.10308918 0.031570488 0.07085751 0.20683954 -235.4166 0 74000 -235.4166 -235.4166 0.019195273 0.069118034 -0.029392935 0.017860721 -235.4166 0 74100 -235.4166 -235.4166 0.014785192 -0.015869412 -0.0014157328 0.06164072 -235.4166 0 74195 -235.4166 -235.4166 -0.0066523528 -0.0055341906 -0.0039666943 -0.010456174 -235.4166 0 Loop time of 0.111309 on 1 procs for 345 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.416592303 -235.416596882 -235.416596882 Force two-norm initial, final = 0.0624777 2.83695e-05 Force max component initial, final = 0.0568469 2.2394e-05 Final line search alpha, max atom move = 1 2.2394e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08849 | 0.08849 | 0.08849 | 0.0 | 79.50 Neigh | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 1.16 Comm | 0.0048144 | 0.0048144 | 0.0048144 | 0.0 | 4.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.04 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.25 Other | | 0.0164 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 74195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74195 -235.41139 -235.41139 -14.025498 -25.717688 -8.2008268 -8.1579791 -235.41139 0 74200 -235.41139 -235.41139 -0.86083012 -0.0444827 -1.6995569 -0.83845075 -235.41139 0 74300 -235.41139 -235.41139 0.011735954 0.24412393 0.015349854 -0.22426593 -235.41139 0 74400 -235.41139 -235.41139 -0.1092735 -0.20472205 -0.084988322 -0.038110125 -235.41139 0 74500 -235.41139 -235.41139 -0.0035045514 -0.013630339 -0.0098903458 0.01300703 -235.41139 0 74581 -235.41139 -235.41139 0.00015282182 0.00088835348 -0.0029449554 0.0025150674 -235.41139 0 Loop time of 0.126892 on 1 procs for 386 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.411387004 -235.41139153 -235.41139153 Force two-norm initial, final = 0.0604695 8.83106e-06 Force max component initial, final = 0.055081 6.30691e-06 Final line search alpha, max atom move = 1 6.30691e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10075 | 0.10075 | 0.10075 | 0.0 | 79.40 Neigh | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.79 Comm | 0.0055952 | 0.0055952 | 0.0055952 | 0.0 | 4.41 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.05 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.25 Other | | 0.01916 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 74581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74581 -235.40603 -235.40603 -13.415482 -24.702542 -8.4430522 -7.1008526 -235.40603 0 74600 -235.40604 -235.40604 -0.14126572 -0.29230554 0.32344482 -0.45493644 -235.40604 0 74700 -235.40604 -235.40604 0.013815436 0.090855623 -0.043467401 -0.0059419129 -235.40604 0 74800 -235.40604 -235.40604 0.00010359417 0.00012987201 0.00013922614 4.1684346e-05 -235.40604 0 74857 -235.40604 -235.40604 -1.5584985e-05 -7.7412046e-06 -1.3359863e-05 -2.5653889e-05 -235.40604 0 Loop time of 0.115457 on 1 procs for 276 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.406031939 -235.406036584 -235.406036584 Force two-norm initial, final = 0.0580458 6.41471e-08 Force max component initial, final = 0.0529051 5.49393e-08 Final line search alpha, max atom move = 1 5.49393e-08 Iterations, force evaluations = 276 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090253 | 0.090253 | 0.090253 | 0.0 | 78.17 Neigh | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 1.43 Comm | 0.0051477 | 0.0051477 | 0.0051477 | 0.0 | 4.46 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.05 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.25 Other | | 0.01807 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8259 ave 8259 max 8259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8259 Ave neighs/atom = 71.1983 Neighbor list builds = 6 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 : 74857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74857 -235.40055 -235.40055 -12.6228 -23.376294 -8.6596667 -5.83244 -235.40055 0 74900 -235.40056 -235.40056 0.014706669 -0.031329507 0.019865285 0.05558423 -235.40056 0 75000 -235.40056 -235.40056 -0.0013892575 0.0016193988 0.002488358 -0.0082755293 -235.40056 0 75100 -235.40056 -235.40056 0.00078247705 -0.00013794891 -0.00075296237 0.0032383424 -235.40056 0 75200 -235.40056 -235.40056 -2.9132369e-05 0.0025182895 -0.0011177463 -0.0014879403 -235.40056 0 75300 -235.40056 -235.40056 3.7407748e-07 7.1832107e-06 2.5786974e-06 -8.6396757e-06 -235.40056 0 75342 -235.40056 -235.40056 1.1003756e-05 1.1748048e-05 1.1311027e-05 9.9521929e-06 -235.40056 0 Loop time of 0.195297 on 1 procs for 485 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.400554849 -235.400559775 -235.400559775 Force two-norm initial, final = 0.054984 4.15021e-08 Force max component initial, final = 0.0500631 2.51612e-08 Final line search alpha, max atom move = 1 2.51612e-08 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14256 | 0.14256 | 0.14256 | 0.0 | 73.00 Neigh | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.81 Comm | 0.0080371 | 0.0080371 | 0.0080371 | 0.0 | 4.12 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.04 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.24 Other | | 0.04255 | | | 21.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 75342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75342 -235.39499 -235.39499 -11.650257 -21.74476 -8.8483608 -4.3576495 -235.39499 0 75400 -235.39499 -235.39499 0.55677664 0.47802129 0.56497259 0.62733606 -235.39499 0 75500 -235.39499 -235.39499 -0.011981175 -0.0163484 -0.012317295 -0.00727783 -235.39499 0 75573 -235.39499 -235.39499 8.6868316e-05 8.1650501e-05 0.00012314728 5.5807171e-05 -235.39499 0 Loop time of 0.092802 on 1 procs for 231 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.394987682 -235.39499319 -235.39499319 Force two-norm initial, final = 0.0513656 5.5724e-07 Force max component initial, final = 0.0465676 2.63716e-07 Final line search alpha, max atom move = 1 2.63716e-07 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072277 | 0.072277 | 0.072277 | 0.0 | 77.88 Neigh | 0.00156 | 0.00156 | 0.00156 | 0.0 | 1.68 Comm | 0.0041277 | 0.0041277 | 0.0041277 | 0.0 | 4.45 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.04 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.25 Other | | 0.01456 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 75573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75573 -235.38937 -235.38937 -10.472244 -19.781615 -8.9721481 -2.662968 -235.38937 0 75600 -235.38937 -235.38937 -0.10263642 -0.07450797 -0.17105876 -0.062342536 -235.38937 0 75700 -235.38937 -235.38937 -6.2653674e-05 -0.00058970292 0.00053011226 -0.00012837036 -235.38937 0 75800 -235.38937 -235.38937 -7.7548557e-06 -7.9026704e-06 3.1720136e-05 -4.7082032e-05 -235.38937 0 75900 -235.38937 -235.38937 -8.4517414e-08 2.0015542e-07 -1.6783392e-07 -2.8587374e-07 -235.38937 0 75940 -235.38937 -235.38937 2.0417111e-09 -3.8412336e-09 3.1786022e-09 6.7877647e-09 -235.38937 0 Loop time of 0.134389 on 1 procs for 367 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.389366534 -235.389373045 -235.389373045 Force two-norm initial, final = 0.047213 2.41468e-10 Force max component initial, final = 0.0423623 4.21342e-11 Final line search alpha, max atom move = 0.5 2.10671e-11 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10523 | 0.10523 | 0.10523 | 0.0 | 78.30 Neigh | 0.0022793 | 0.0022793 | 0.0022793 | 0.0 | 1.70 Comm | 0.0059857 | 0.0059857 | 0.0059857 | 0.0 | 4.45 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.05 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.25 Other | | 0.02048 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 75940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75940 -235.38373 -235.38373 -7.3001445 -15.725542 -7.2084743 1.0335828 -235.38373 0 76000 -235.38374 -235.38374 -0.084582488 -0.099870965 -0.099250063 -0.054626437 -235.38374 0 76100 -235.38374 -235.38374 -0.0002741419 -0.00029080292 0.00085359601 -0.0013852188 -235.38374 0 76200 -235.38374 -235.38374 -7.1334914e-05 2.3520934e-05 -0.00039077574 0.00015325007 -235.38374 0 76300 -235.38374 -235.38374 -1.4913938e-07 7.4098288e-07 1.6565209e-06 -2.8449219e-06 -235.38374 0 76400 -235.38374 -235.38374 6.9764213e-06 6.0210531e-06 7.9241365e-06 6.9840742e-06 -235.38374 0 76500 -235.38374 -235.38374 9.6434064e-08 -4.7883401e-09 -1.7265931e-07 4.6674984e-07 -235.38374 0 76501 -235.38374 -235.38374 -4.8675779e-07 -5.2262486e-07 -6.7808005e-07 -2.5956847e-07 -235.38374 0 Loop time of 0.209748 on 1 procs for 561 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 = -235.383732936 -235.383740963 -235.383740963 Force two-norm initial, final = 0.0377179 1.9176e-09 Force max component initial, final = 0.0336754 1.45206e-09 Final line search alpha, max atom move = 1 1.45206e-09 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16419 | 0.16419 | 0.16419 | 0.0 | 78.28 Neigh | 0.0038393 | 0.0038393 | 0.0038393 | 0.0 | 1.83 Comm | 0.0094039 | 0.0094039 | 0.0094039 | 0.0 | 4.48 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.05 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.26 Other | | 0.03167 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 14 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 : 76501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76501 -235.37813 -235.37813 -5.7190205 -13.093661 -7.2010671 3.1376666 -235.37813 0 76600 -235.37814 -235.37814 -0.010673505 -0.011524718 -0.0084863916 -0.012009407 -235.37814 0 76689 -235.37814 -235.37814 -1.7153683e-05 -0.00010427601 6.6561888e-06 4.6158777e-05 -235.37814 0 Loop time of 0.0805449 on 1 procs for 188 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 = -235.378133125 -235.378143611 -235.378143611 Force two-norm initial, final = 0.0336116 2.49684e-07 Force max component initial, final = 0.0280388 2.23301e-07 Final line search alpha, max atom move = 1 2.23301e-07 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059505 | 0.059505 | 0.059505 | 0.0 | 73.88 Neigh | 0.0051966 | 0.0051966 | 0.0051966 | 0.0 | 6.45 Comm | 0.0037179 | 0.0037179 | 0.0037179 | 0.0 | 4.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.24 Other | | 0.01191 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76689 -235.37262 -235.37262 -4.1445677 -10.341408 -7.313646 5.2213506 -235.37262 0 76700 -235.37262 -235.37262 -5.3500165 -8.1154909 -6.2655569 -1.6690017 -235.37262 0 76800 -235.37263 -235.37263 1.2698488e-05 -0.0091385877 0.0052519266 0.0039247566 -235.37263 0 76900 -235.37263 -235.37263 3.2858509e-06 -3.3623976e-07 3.9812975e-06 6.2124949e-06 -235.37263 0 77000 -235.37263 -235.37263 9.264065e-07 8.7796553e-07 -1.7211045e-07 2.0733644e-06 -235.37263 0 77067 -235.37263 -235.37263 3.0697389e-09 -2.0551055e-09 -8.6838461e-10 1.2132707e-08 -235.37263 0 Loop time of 0.153683 on 1 procs for 378 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 = -235.372616671 -235.372630527 -235.372630527 Force two-norm initial, final = 0.0306545 3.05251e-11 Force max component initial, final = 0.0221448 2.59794e-11 Final line search alpha, max atom move = 1 2.59794e-11 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10955 | 0.10955 | 0.10955 | 0.0 | 71.28 Neigh | 0.010492 | 0.010492 | 0.010492 | 0.0 | 6.83 Comm | 0.0070698 | 0.0070698 | 0.0070698 | 0.0 | 4.60 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.04 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.22 Other | | 0.02617 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 42 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77067 -235.36724 -235.36724 -2.4258143 -7.3303189 -7.3685202 7.4213964 -235.36724 0 77100 -235.36725 -235.36725 3.8080073 1.7116775 3.0717189 6.6406256 -235.36725 0 77200 -235.36726 -235.36726 0.052113874 0.19261666 -0.039216339 0.0029412978 -235.36726 0 77300 -235.36726 -235.36726 0.0052073266 -0.014576074 0.01028912 0.019908934 -235.36726 0 77400 -235.36726 -235.36726 0.0057658269 0.003681404 0.0061003829 0.0075156939 -235.36726 0 77436 -235.36726 -235.36726 3.3015396e-05 -0.0002549869 0.00039857346 -4.4540369e-05 -235.36726 0 Loop time of 0.146096 on 1 procs for 369 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.3672372 -235.367255509 -235.367255509 Force two-norm initial, final = 0.0291309 1.81787e-06 Force max component initial, final = 0.0158918 8.53531e-07 Final line search alpha, max atom move = 0.5 4.26766e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10552 | 0.10552 | 0.10552 | 0.0 | 72.23 Neigh | 0.01428 | 0.01428 | 0.01428 | 0.0 | 9.77 Comm | 0.0067096 | 0.0067096 | 0.0067096 | 0.0 | 4.59 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.05 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.26 Other | | 0.01914 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 56 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 : 77436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77436 -235.36205 -235.36205 -0.60893273 -4.1214472 -7.3861139 9.6807629 -235.36205 0 77500 -235.36208 -235.36208 0.0010585098 -0.035164824 -0.001757151 0.040097504 -235.36208 0 77599 -235.36208 -235.36208 0.004021862 -0.0019214579 0.0049459381 0.0090411058 -235.36208 0 Loop time of 0.0616801 on 1 procs for 163 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 = -235.3620524 -235.362076335 -235.362076335 Force two-norm initial, final = 0.0297146 3.32674e-05 Force max component initial, final = 0.0207299 1.93592e-05 Final line search alpha, max atom move = 1 1.93592e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046894 | 0.046894 | 0.046894 | 0.0 | 76.03 Neigh | 0.002861 | 0.002861 | 0.002861 | 0.0 | 4.64 Comm | 0.0028141 | 0.0028141 | 0.0028141 | 0.0 | 4.56 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.02 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.25 Other | | 0.008944 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 77599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77599 -235.35712 -235.35712 1.5465286 -0.50066325 -7.0336649 12.173914 -235.35712 0 77600 -235.35712 -235.35712 -10.795946 -9.4614003 -11.901409 -11.025029 -235.35712 0 77700 -235.35715 -235.35715 0.31742954 0.37909926 0.12735884 0.44583054 -235.35715 0 77800 -235.35715 -235.35715 6.414263e-06 -1.1863222e-05 0.00011442166 -8.3315645e-05 -235.35715 0 77830 -235.35715 -235.35715 -3.2467271e-05 -2.4229692e-05 -9.5285715e-05 2.2113593e-05 -235.35715 0 Loop time of 0.0918441 on 1 procs for 231 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.357121906 -235.357153296 -235.357153296 Force two-norm initial, final = 0.0325911 2.17112e-07 Force max component initial, final = 0.0260686 2.04061e-07 Final line search alpha, max atom move = 1 2.04061e-07 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061185 | 0.061185 | 0.061185 | 0.0 | 66.62 Neigh | 0.014243 | 0.014243 | 0.014243 | 0.0 | 15.51 Comm | 0.0046952 | 0.0046952 | 0.0046952 | 0.0 | 5.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.04 Modify | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.21 Other | | 0.01149 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 62 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 : 77830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77830 -235.35252 -235.35252 2.9969352 2.4343691 -7.4702705 14.026707 -235.35252 0 77900 -235.35255 -235.35255 0.57229795 0.73846228 -0.59942303 1.5778546 -235.35255 0 78000 -235.35256 -235.35256 -0.002850534 -0.014661226 -0.0082023382 0.014311962 -235.35256 0 78100 -235.35256 -235.35256 -0.00048749222 -0.00031937013 -0.00064151587 -0.00050159067 -235.35256 0 78197 -235.35256 -235.35256 2.3727574e-08 -7.201428e-08 9.5522837e-08 4.7674164e-08 -235.35256 0 Loop time of 0.152069 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 = linesearch alpha is zero Energy initial, next-to-last, final = -235.352516492 -235.35255524 -235.35255524 Force two-norm initial, final = 0.036909 1.18119e-08 Force max component initial, final = 0.0300363 2.45295e-09 Final line search alpha, max atom move = 0.5 1.22648e-09 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10502 | 0.10502 | 0.10502 | 0.0 | 69.06 Neigh | 0.018663 | 0.018663 | 0.018663 | 0.0 | 12.27 Comm | 0.0074015 | 0.0074015 | 0.0074015 | 0.0 | 4.87 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.20 Other | | 0.02064 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 70 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 : 78197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78197 -235.34831 -235.34831 3.8784824 4.9378128 -8.5602449 15.257879 -235.34831 0 78200 -235.34831 -235.34831 2.7270534 4.13827 2.7400334 1.3028569 -235.34831 0 78300 -235.34835 -235.34835 1.5466858 2.0019552 0.90590503 1.7321972 -235.34835 0 78382 -235.34835 -235.34835 -0.023563091 -0.012711924 -0.038919752 -0.019057597 -235.34835 0 Loop time of 0.084758 on 1 procs for 185 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.348307256 -235.348351743 -235.348351743 Force two-norm initial, final = 0.0412856 9.68638e-05 Force max component initial, final = 0.0326731 8.33554e-05 Final line search alpha, max atom move = 1 8.33554e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056188 | 0.056188 | 0.056188 | 0.0 | 66.29 Neigh | 0.01375 | 0.01375 | 0.01375 | 0.0 | 16.22 Comm | 0.0041828 | 0.0041828 | 0.0041828 | 0.0 | 4.94 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.20 Other | | 0.01044 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 65 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 : 78382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78382 -235.34455 -235.34455 5.4957608 8.0684827 -8.6113766 17.030176 -235.34455 0 78400 -235.34458 -235.34458 12.492541 7.9199954 10.69205 18.865576 -235.34458 0 78500 -235.34461 -235.34461 0.0027788329 -0.014908175 0.026199195 -0.0029545212 -235.34461 0 78600 -235.34461 -235.34461 0.049940225 -0.093557967 0.11685466 0.12652398 -235.34461 0 78700 -235.34461 -235.34461 0.0041654177 -0.001360149 0.0098187263 0.0040376757 -235.34461 0 78707 -235.34461 -235.34461 -0.011905106 -0.0080757303 -0.013096366 -0.014543222 -235.34461 0 Loop time of 0.135997 on 1 procs for 325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.344554098 -235.344605814 -235.344605814 Force two-norm initial, final = 0.0465926 5.16503e-05 Force max component initial, final = 0.036469 3.11423e-05 Final line search alpha, max atom move = 1 3.11423e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09025 | 0.09025 | 0.09025 | 0.0 | 66.36 Neigh | 0.020853 | 0.020853 | 0.020853 | 0.0 | 15.33 Comm | 0.0069437 | 0.0069437 | 0.0069437 | 0.0 | 5.11 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.06 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.22 Other | | 0.01756 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 80 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 : 78707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78707 -235.34133 -235.34133 5.9549043 9.9739482 -9.7391337 17.629899 -235.34133 0 78800 -235.34138 -235.34138 0.10972293 0.10576119 1.0950286 -0.87162101 -235.34138 0 78900 -235.34138 -235.34138 -0.11293783 -0.075474288 -0.096831577 -0.16650762 -235.34138 0 79000 -235.34138 -235.34138 -0.0076852218 -0.0037651541 -0.0026985253 -0.016591986 -235.34138 0 79052 -235.34138 -235.34138 0.00051073417 0.00017109716 8.7336942e-05 0.0012737684 -235.34138 0 Loop time of 0.135229 on 1 procs for 345 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.341329552 -235.341382321 -235.341382321 Force two-norm initial, final = 0.0500877 2.8923e-06 Force max component initial, final = 0.0377543 2.72767e-06 Final line search alpha, max atom move = 1 2.72767e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09644 | 0.09644 | 0.09644 | 0.0 | 71.32 Neigh | 0.013821 | 0.013821 | 0.013821 | 0.0 | 10.22 Comm | 0.0064566 | 0.0064566 | 0.0064566 | 0.0 | 4.77 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.04 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.25 Other | | 0.01813 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 64 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 : 79052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79052 -235.33868 -235.33868 8.8923129 14.360555 -8.0547268 20.37111 -235.33868 0 79100 -235.33874 -235.33874 0.21822407 0.36981261 -1.3275709 1.6124305 -235.33874 0 79200 -235.33874 -235.33874 0.10115753 0.033104341 0.064275057 0.2060932 -235.33874 0 79300 -235.33874 -235.33874 0.15379095 0.26051684 0.14635606 0.054499937 -235.33874 0 79400 -235.33874 -235.33874 0.05697451 0.082089952 0.028063882 0.060769695 -235.33874 0 79500 -235.33874 -235.33874 4.3472222e-05 2.8397148e-05 -0.000599675 0.00070169451 -235.33874 0 79600 -235.33874 -235.33874 1.800778e-07 -3.6518322e-08 1.7768734e-07 3.9906437e-07 -235.33874 0 79660 -235.33874 -235.33874 -6.3008554e-08 -1.8780499e-07 6.8851268e-09 -8.1057999e-09 -235.33874 0 Loop time of 0.2356 on 1 procs for 608 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.338677151 -235.338739736 -235.338739736 Force two-norm initial, final = 0.0579284 4.26586e-10 Force max component initial, final = 0.0436258 4.02148e-10 Final line search alpha, max atom move = 1 4.02148e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18452 | 0.18452 | 0.18452 | 0.0 | 78.32 Neigh | 0.0039709 | 0.0039709 | 0.0039709 | 0.0 | 1.69 Comm | 0.010309 | 0.010309 | 0.010309 | 0.0 | 4.38 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.04 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.27 Other | | 0.03606 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 79660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79660 -235.33664 -235.33664 9.0396967 14.515597 -6.3741453 18.977638 -235.33664 0 79700 -235.3367 -235.3367 -0.16444198 -0.097787947 -0.15105403 -0.24448397 -235.3367 0 79800 -235.3367 -235.3367 -0.00036760571 -0.0064477971 0.004476926 0.00086805394 -235.3367 0 79846 -235.3367 -235.3367 0.0028325652 -0.0081927401 0.0095453272 0.0071451086 -235.3367 0 Loop time of 0.069386 on 1 procs for 186 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 = -235.336644334 -235.336698558 -235.336698558 Force two-norm initial, final = 0.0545128 3.89389e-05 Force max component initial, final = 0.0406433 2.04469e-05 Final line search alpha, max atom move = 1 2.04469e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053218 | 0.053218 | 0.053218 | 0.0 | 76.70 Neigh | 0.0026948 | 0.0026948 | 0.0026948 | 0.0 | 3.88 Comm | 0.0031278 | 0.0031278 | 0.0031278 | 0.0 | 4.51 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.05 Modify | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.24 Other | | 0.01014 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 79846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79846 -235.33522 -235.33522 7.5627789 12.106833 -4.6661365 15.24764 -235.33522 0 79900 -235.33526 -235.33526 1.8426233 3.9556563 -1.0938735 2.6660872 -235.33526 0 80000 -235.33526 -235.33526 -0.010516278 0.026001604 -0.031012755 -0.026537683 -235.33526 0 80081 -235.33526 -235.33526 0.0010744672 0.00077442659 0.0014088397 0.0010401353 -235.33526 0 Loop time of 0.0956831 on 1 procs for 235 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.335220446 -235.33525668 -235.33525668 Force two-norm initial, final = 0.0440571 4.38513e-06 Force max component initial, final = 0.0326564 3.01788e-06 Final line search alpha, max atom move = 1 3.01788e-06 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072883 | 0.072883 | 0.072883 | 0.0 | 76.17 Neigh | 0.004411 | 0.004411 | 0.004411 | 0.0 | 4.61 Comm | 0.0042059 | 0.0042059 | 0.0042059 | 0.0 | 4.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.04 Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.25 Other | | 0.01391 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 80081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80081 -235.3344 -235.3344 4.8280174 7.7293059 -2.8136618 9.568408 -235.3344 0 80100 -235.33441 -235.33441 -0.31625355 -1.4329233 1.0784518 -0.59428916 -235.33441 0 80200 -235.33441 -235.33441 -0.0082600006 -0.0059646645 -0.0079923802 -0.010822957 -235.33441 0 80298 -235.33441 -235.33441 7.5398694e-06 6.8837405e-06 7.7142829e-06 8.0215847e-06 -235.33441 0 Loop time of 0.089978 on 1 procs for 217 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 = -235.334398341 -235.334413231 -235.334413231 Force two-norm initial, final = 0.0277462 2.88889e-08 Force max component initial, final = 0.0204937 1.71806e-08 Final line search alpha, max atom move = 1 1.71806e-08 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070946 | 0.070946 | 0.070946 | 0.0 | 78.85 Neigh | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.60 Comm | 0.0040152 | 0.0040152 | 0.0040152 | 0.0 | 4.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.04 Modify | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.23 Other | | 0.01424 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 80298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80298 -235.33416 -235.33416 1.5139649 2.4256384 -0.85730161 2.9735578 -235.33416 0 80300 -235.33416 -235.33416 0.06527374 0.31976333 -0.16560508 0.041662967 -235.33416 0 80400 -235.33416 -235.33416 -0.0034657322 -0.0037546332 -0.0028833255 -0.0037592378 -235.33416 0 80500 -235.33416 -235.33416 -6.3249876e-07 4.2265678e-06 -1.0514835e-05 4.3907709e-06 -235.33416 0 80600 -235.33416 -235.33416 -3.5157888e-08 -4.4182415e-08 -2.9278912e-08 -3.2012337e-08 -235.33416 0 80627 -235.33416 -235.33416 1.8541444e-08 2.0462753e-08 1.4677996e-08 2.0483583e-08 -235.33416 0 Loop time of 0.117768 on 1 procs for 329 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33415983 -235.334161287 -235.334161287 Force two-norm initial, final = 0.00864281 7.67434e-11 Force max component initial, final = 0.00636897 4.38731e-11 Final line search alpha, max atom move = 1 4.38731e-11 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093376 | 0.093376 | 0.093376 | 0.0 | 79.29 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.96 Comm | 0.0051663 | 0.0051663 | 0.0051663 | 0.0 | 4.39 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.05 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.23 Other | | 0.01776 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 80627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80627 -235.33449 -235.33449 -2.0452163 -3.2811543 1.1450371 -3.9995317 -235.33449 0 80700 -235.3345 -235.3345 -0.019904937 -0.086211935 0.085690441 -0.059193316 -235.3345 0 80800 -235.3345 -235.3345 -0.012976503 -0.055147158 0.014700357 0.001517291 -235.3345 0 80900 -235.3345 -235.3345 -0.047791008 -0.037290064 -0.029521996 -0.076560963 -235.3345 0 81000 -235.3345 -235.3345 0.002131755 0.0024999342 0.0022515888 0.001643742 -235.3345 0 81100 -235.3345 -235.3345 1.4368147e-06 1.2410386e-06 1.4165963e-06 1.6528092e-06 -235.3345 0 81187 -235.3345 -235.3345 3.6506012e-10 3.5191076e-09 -4.5493152e-09 2.125388e-09 -235.3345 0 Loop time of 0.195281 on 1 procs for 560 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334494116 -235.334496709 -235.334496709 Force two-norm initial, final = 0.0116442 1.65014e-11 Force max component initial, final = 0.00856654 9.74366e-12 Final line search alpha, max atom move = 1 9.74366e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15521 | 0.15521 | 0.15521 | 0.0 | 79.48 Neigh | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.91 Comm | 0.0084574 | 0.0084574 | 0.0084574 | 0.0 | 4.33 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.05 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.24 Other | | 0.02926 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 81187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81187 -235.33541 -235.33541 -5.6525511 -9.0794068 3.126628 -11.004874 -235.33541 0 81200 -235.33542 -235.33542 3.0775474 2.410648 6.6238222 0.19817206 -235.33542 0 81300 -235.33542 -235.33542 0.016590266 0.047644782 0.037154382 -0.035028365 -235.33542 0 81400 -235.33542 -235.33542 0.00055593164 0.0026792991 -0.0040491952 0.003037691 -235.33542 0 81500 -235.33542 -235.33542 6.1076541e-05 -0.00041301215 0.00022665659 0.00036958519 -235.33542 0 81582 -235.33542 -235.33542 -2.97223e-07 -1.6751238e-07 -4.6427868e-07 -2.5987795e-07 -235.33542 0 Loop time of 0.137352 on 1 procs for 395 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.335405959 -235.335424566 -235.335424566 Force two-norm initial, final = 0.0320933 2.81841e-09 Force max component initial, final = 0.0235709 9.94299e-10 Final line search alpha, max atom move = 0.5 4.97149e-10 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10683 | 0.10683 | 0.10683 | 0.0 | 77.78 Neigh | 0.004195 | 0.004195 | 0.004195 | 0.0 | 3.05 Comm | 0.0059984 | 0.0059984 | 0.0059984 | 0.0 | 4.37 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.05 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.26 Other | | 0.01991 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 81582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81582 -235.33691 -235.33691 -8.5450359 -13.77351 5.0244608 -16.886058 -235.33691 0 81600 -235.33694 -235.33694 2.1507328 3.8130281 2.803451 -0.1642808 -235.33694 0 81700 -235.33695 -235.33695 -0.505346 0.33390738 -0.78258395 -1.0673614 -235.33695 0 81800 -235.33695 -235.33695 -0.15422361 -0.095389101 -0.12856038 -0.23872135 -235.33695 0 81900 -235.33695 -235.33695 -0.0019282912 0.0077611927 -0.01467967 0.0011336038 -235.33695 0 82000 -235.33695 -235.33695 1.420582e-08 9.0297834e-06 -9.6882754e-06 7.0110946e-07 -235.33695 0 82022 -235.33695 -235.33695 6.6984672e-06 6.5174727e-06 6.6406236e-06 6.9373053e-06 -235.33695 0 Loop time of 0.192701 on 1 procs for 440 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.336909642 -235.336951469 -235.336951469 Force two-norm initial, final = 0.0491714 2.48617e-08 Force max component initial, final = 0.0361666 1.48585e-08 Final line search alpha, max atom move = 1 1.48585e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15763 | 0.15763 | 0.15763 | 0.0 | 81.80 Neigh | 0.0071192 | 0.0071192 | 0.0071192 | 0.0 | 3.69 Comm | 0.0066044 | 0.0066044 | 0.0066044 | 0.0 | 3.43 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.04 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.19 Other | | 0.02091 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82022 -235.33902 -235.33902 -9.3923687 -15.212733 6.716737 -19.68111 -235.33902 0 82100 -235.33908 -235.33908 0.66874271 1.347631 0.67824485 -0.019647692 -235.33908 0 82200 -235.33908 -235.33908 0.011386225 0.020043833 0.0125207 0.0015941421 -235.33908 0 82237 -235.33908 -235.33908 -0.0097307894 -0.011587659 -0.0097968565 -0.0078078529 -235.33908 0 Loop time of 0.0907531 on 1 procs for 215 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.339019452 -235.339076874 -235.339076874 Force two-norm initial, final = 0.0567978 3.6823e-05 Force max component initial, final = 0.0421514 2.48202e-05 Final line search alpha, max atom move = 1 2.48202e-05 Iterations, force evaluations = 215 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063007 | 0.063007 | 0.063007 | 0.0 | 69.43 Neigh | 0.010941 | 0.010941 | 0.010941 | 0.0 | 12.06 Comm | 0.0043921 | 0.0043921 | 0.0043921 | 0.0 | 4.84 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.03 Modify | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.21 Other | | 0.01219 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82237 -235.34174 -235.34174 -8.3505314 -13.877103 8.822875 -19.997366 -235.34174 0 82300 -235.3418 -235.3418 -1.8141526 -2.7036858 -0.7355698 -2.0032023 -235.3418 0 82400 -235.3418 -235.3418 -0.062994787 -0.087376229 -0.04152425 -0.060083881 -235.3418 0 82500 -235.3418 -235.3418 -0.00016699868 -0.00018086857 -0.00019729652 -0.00012283097 -235.3418 0 82600 -235.3418 -235.3418 5.0159156e-06 1.7661139e-06 1.1576054e-05 1.7055788e-06 -235.3418 0 82673 -235.3418 -235.3418 -5.0698032e-06 -4.538085e-06 -5.525103e-06 -5.1462217e-06 -235.3418 0 Loop time of 0.169226 on 1 procs for 436 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.341741595 -235.341804224 -235.341804224 Force two-norm initial, final = 0.0572966 1.89675e-08 Force max component initial, final = 0.0428269 1.18301e-08 Final line search alpha, max atom move = 1 1.18301e-08 Iterations, force evaluations = 436 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12838 | 0.12838 | 0.12838 | 0.0 | 75.86 Neigh | 0.0083816 | 0.0083816 | 0.0083816 | 0.0 | 4.95 Comm | 0.0075374 | 0.0075374 | 0.0075374 | 0.0 | 4.45 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.04 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.24 Other | | 0.02446 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82673 -235.34505 -235.34505 -6.3537069 -10.275234 9.1844728 -17.970359 -235.34505 0 82700 -235.3451 -235.3451 0.63267065 2.7206446 -2.9338756 2.1112429 -235.3451 0 82800 -235.3451 -235.3451 -0.2048981 -0.21747097 -0.19978652 -0.19743681 -235.3451 0 82900 -235.3451 -235.3451 -0.00031517121 -0.00030360053 -0.00013025592 -0.00051165716 -235.3451 0 83000 -235.3451 -235.3451 -3.3654573e-06 -2.2923418e-06 -3.6075931e-06 -4.1964371e-06 -235.3451 0 83052 -235.3451 -235.3451 -1.6687066e-08 3.5476308e-07 4.2765122e-07 -8.324755e-07 -235.3451 0 Loop time of 0.146325 on 1 procs for 379 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.34505076 -235.345104856 -235.345104856 Force two-norm initial, final = 0.0505284 2.9057e-09 Force max component initial, final = 0.0384843 1.78284e-09 Final line search alpha, max atom move = 0.5 8.91422e-10 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11055 | 0.11055 | 0.11055 | 0.0 | 75.55 Neigh | 0.0077639 | 0.0077639 | 0.0077639 | 0.0 | 5.31 Comm | 0.0067172 | 0.0067172 | 0.0067172 | 0.0 | 4.59 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.08 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.23 Other | | 0.02083 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83052 -235.34887 -235.34887 -6.0063552 -8.5446269 8.0487129 -17.523152 -235.34887 0 83100 -235.34892 -235.34892 0.15239956 -0.32760585 0.084131496 0.70067305 -235.34892 0 83200 -235.34892 -235.34892 -0.10336151 -0.4345048 0.06614097 0.058279288 -235.34892 0 83300 -235.34892 -235.34892 0.0082988362 0.0035880404 0.018761571 0.0025468976 -235.34892 0 83355 -235.34892 -235.34892 -0.0065741156 -0.014276076 0.0080692247 -0.013515496 -235.34892 0 Loop time of 0.101509 on 1 procs for 303 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.348865938 -235.348918719 -235.348918719 Force two-norm initial, final = 0.0474575 5.51378e-05 Force max component initial, final = 0.0375255 3.05748e-05 Final line search alpha, max atom move = 1 3.05748e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075705 | 0.075705 | 0.075705 | 0.0 | 74.58 Neigh | 0.0070956 | 0.0070956 | 0.0070956 | 0.0 | 6.99 Comm | 0.004699 | 0.004699 | 0.004699 | 0.0 | 4.63 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.04 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.27 Other | | 0.01369 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83355 -235.35314 -235.35314 -4.1562128 -5.2266373 8.343296 -15.585297 -235.35314 0 83400 -235.35316 -235.35316 -1.4949207 -6.5875907 -3.2643147 5.3671433 -235.35316 0 83500 -235.35318 -235.35318 0.18528679 0.14765907 0.20261096 0.20559033 -235.35318 0 83600 -235.35318 -235.35318 -0.00011177866 0.0070583163 -0.0081371763 0.00074352402 -235.35318 0 83700 -235.35318 -235.35318 -0.0015438358 -0.0033318193 -0.0029162596 0.0016165716 -235.35318 0 83800 -235.35318 -235.35318 -1.867633e-05 1.3276972e-05 -3.0616e-05 -3.8689962e-05 -235.35318 0 83900 -235.35318 -235.35318 1.3644952e-05 1.3538664e-05 1.0960129e-05 1.6436062e-05 -235.35318 0 83908 -235.35318 -235.35318 5.7836542e-06 1.2657035e-05 6.8030608e-07 4.0136217e-06 -235.35318 0 Loop time of 0.278429 on 1 procs for 553 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.353136777 -235.353181351 -235.353181351 Force two-norm initial, final = 0.0418514 2.85502e-08 Force max component initial, final = 0.0333748 2.71062e-08 Final line search alpha, max atom move = 1 2.71062e-08 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2093 | 0.2093 | 0.2093 | 0.0 | 75.17 Neigh | 0.026071 | 0.026071 | 0.026071 | 0.0 | 9.36 Comm | 0.011218 | 0.011218 | 0.011218 | 0.0 | 4.03 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.18 Other | | 0.03125 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 108 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 : 83908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83908 -235.35779 -235.35779 -3.6552061 -3.1157169 6.7825905 -14.632492 -235.35779 0 84000 -235.35783 -235.35783 0.011839891 1.307401 0.14082015 -1.4127015 -235.35783 0 84100 -235.35783 -235.35783 -0.0070186919 0.01975683 -0.02547991 -0.015332996 -235.35783 0 84200 -235.35783 -235.35783 -0.022717325 0.013565041 -0.08347665 0.0017596342 -235.35783 0 84300 -235.35783 -235.35783 2.3936538e-06 -8.6973655e-07 -1.1610466e-05 1.9661164e-05 -235.35783 0 84400 -235.35783 -235.35783 1.6843209e-07 1.7934551e-07 1.772338e-07 1.4871695e-07 -235.35783 0 84446 -235.35783 -235.35783 4.5544506e-09 4.1599816e-09 1.2371829e-09 8.2661872e-09 -235.35783 0 Loop time of 0.217379 on 1 procs for 538 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.357789987 -235.357829482 -235.357829482 Force two-norm initial, final = 0.0377057 2.12587e-11 Force max component initial, final = 0.0313339 1.77018e-11 Final line search alpha, max atom move = 1 1.77018e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15357 | 0.15357 | 0.15357 | 0.0 | 70.65 Neigh | 0.023249 | 0.023249 | 0.023249 | 0.0 | 10.70 Comm | 0.010433 | 0.010433 | 0.010433 | 0.0 | 4.80 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.04 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.21 Other | | 0.02958 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 102 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 : 84446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84446 -235.36276 -235.36276 -1.5599404 0.46855356 7.0735289 -12.221904 -235.36276 0 84500 -235.36279 -235.36279 -0.021282934 0.13068531 0.039191622 -0.23372574 -235.36279 0 84600 -235.36279 -235.36279 -0.0013464971 -0.0022629272 -0.0076227135 0.0058461494 -235.36279 0 84603 -235.36279 -235.36279 0.00052663991 0.0017280276 0.0019329313 -0.0020810391 -235.36279 0 Loop time of 0.0558779 on 1 procs for 157 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.362761163 -235.362792086 -235.362792086 Force two-norm initial, final = 0.0327086 1.15026e-05 Force max component initial, final = 0.0261715 4.45644e-06 Final line search alpha, max atom move = 1 4.45644e-06 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041602 | 0.041602 | 0.041602 | 0.0 | 74.45 Neigh | 0.0037174 | 0.0037174 | 0.0037174 | 0.0 | 6.65 Comm | 0.0026231 | 0.0026231 | 0.0026231 | 0.0 | 4.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Modify | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.22 Other | | 0.007784 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 84603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84603 -235.36798 -235.36798 0.55932278 4.0748163 7.3362345 -9.7330825 -235.36798 0 84700 -235.368 -235.368 0.04160719 0.020309142 0.034109166 0.070403262 -235.368 0 84800 -235.368 -235.368 1.8700556e-06 -3.6125303e-06 -3.0627108e-06 1.2285408e-05 -235.368 0 84889 -235.368 -235.368 -7.88362e-10 8.4546133e-09 7.6585512e-09 -1.8478251e-08 -235.368 0 Loop time of 0.109751 on 1 procs for 286 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 = -235.36797881 -235.368002378 -235.368002378 Force two-norm initial, final = 0.0297036 5.71401e-11 Force max component initial, final = 0.0208419 3.95702e-11 Final line search alpha, max atom move = 1 3.95702e-11 Iterations, force evaluations = 286 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086293 | 0.086293 | 0.086293 | 0.0 | 78.63 Neigh | 0.001575 | 0.001575 | 0.001575 | 0.0 | 1.44 Comm | 0.0048406 | 0.0048406 | 0.0048406 | 0.0 | 4.41 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.23 Other | | 0.01675 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84889 -235.37338 -235.37338 2.4235777 7.3434456 7.3306806 -7.4033931 -235.37338 0 84900 -235.3734 -235.3734 -1.8607592 -2.1858177 -1.666757 -1.7297029 -235.3734 0 85000 -235.3734 -235.3734 0.00091805783 0.00096132882 0.0011721216 0.00062072308 -235.3734 0 85100 -235.3734 -235.3734 4.7978451e-06 4.7198585e-06 1.283831e-05 -3.1646328e-06 -235.3734 0 85183 -235.3734 -235.3734 -1.7706554e-07 1.2535014e-06 -8.262271e-08 -1.7020753e-06 -235.3734 0 Loop time of 0.104872 on 1 procs for 294 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.373382311 -235.373400234 -235.373400234 Force two-norm initial, final = 0.0290672 4.63043e-09 Force max component initial, final = 0.0158532 3.64491e-09 Final line search alpha, max atom move = 1 3.64491e-09 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082143 | 0.082143 | 0.082143 | 0.0 | 78.33 Neigh | 0.0019693 | 0.0019693 | 0.0019693 | 0.0 | 1.88 Comm | 0.004667 | 0.004667 | 0.004667 | 0.0 | 4.45 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.04 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.22 Other | | 0.01581 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 85183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85183 -235.37891 -235.37891 4.1753706 10.398853 7.277946 -5.1506874 -235.37891 0 85200 -235.37893 -235.37893 -0.067871337 0.0098396893 0.032063762 -0.24551746 -235.37893 0 85300 -235.37893 -235.37893 0.059393631 0.0021299563 0.08979772 0.086253217 -235.37893 0 85400 -235.37893 -235.37893 4.1993039e-05 6.3922236e-05 4.5014615e-05 1.7042266e-05 -235.37893 0 85500 -235.37893 -235.37893 -6.4759432e-06 -7.1279152e-06 -7.3049389e-06 -4.9949756e-06 -235.37893 0 85600 -235.37893 -235.37893 3.4001205e-09 -2.6383943e-07 2.3928194e-07 3.4757844e-08 -235.37893 0 85658 -235.37893 -235.37893 -1.7529157e-09 3.9760471e-09 1.18929e-09 -1.0424084e-08 -235.37893 0 Loop time of 0.231078 on 1 procs for 475 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.378914936 -235.378928437 -235.378928437 Force two-norm initial, final = 0.0306301 2.78915e-11 Force max component initial, final = 0.0222677 2.23228e-11 Final line search alpha, max atom move = 1 2.23228e-11 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17694 | 0.17694 | 0.17694 | 0.0 | 76.57 Neigh | 0.0031989 | 0.0031989 | 0.0031989 | 0.0 | 1.38 Comm | 0.0079105 | 0.0079105 | 0.0079105 | 0.0 | 3.42 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.04 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.21 Other | | 0.04246 | | | 18.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 85658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85658 -235.38452 -235.38452 5.7727136 13.183124 7.1625682 -3.0275514 -235.38452 0 85700 -235.38453 -235.38453 0.00044728519 0.0080540245 0.0030989373 -0.0098111063 -235.38453 0 85800 -235.38453 -235.38453 -9.254803e-05 4.2119181e-05 -0.00022362789 -9.613538e-05 -235.38453 0 85900 -235.38453 -235.38453 -1.7081147e-08 -4.9535566e-08 -6.6061302e-08 6.4353426e-08 -235.38453 0 86000 -235.38453 -235.38453 -2.2196556e-07 -2.9536252e-07 -1.3755501e-07 -2.3297914e-07 -235.38453 0 86012 -235.38453 -235.38453 4.0669262e-08 5.1697177e-08 1.9291685e-08 5.1018923e-08 -235.38453 0 Loop time of 0.116585 on 1 procs for 354 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 = -235.38452359 -235.384533769 -235.384533769 Force two-norm initial, final = 0.033667 1.64079e-10 Force max component initial, final = 0.0282301 1.10701e-10 Final line search alpha, max atom move = 1 1.10701e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091038 | 0.091038 | 0.091038 | 0.0 | 78.09 Neigh | 0.0032067 | 0.0032067 | 0.0032067 | 0.0 | 2.75 Comm | 0.0052438 | 0.0052438 | 0.0052438 | 0.0 | 4.50 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.05 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.23 Other | | 0.01677 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86012 -235.39016 -235.39016 7.6460809 16.10783 7.4492146 -0.61880194 -235.39016 0 86100 -235.39017 -235.39017 0.075961437 0.12441661 0.057538472 0.045929225 -235.39017 0 86200 -235.39017 -235.39017 0.019635713 0.0076673259 0.021007621 0.030232193 -235.39017 0 86300 -235.39017 -235.39017 0.016602449 -0.014506465 0.042662091 0.02165172 -235.39017 0 86400 -235.39017 -235.39017 0.00061302523 0.0010575627 0.00017655999 0.00060495299 -235.39017 0 86462 -235.39017 -235.39017 2.2891844e-05 2.3285697e-05 2.3534603e-05 2.1855233e-05 -235.39017 0 Loop time of 0.151721 on 1 procs for 450 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.390159447 -235.390167228 -235.390167228 Force two-norm initial, final = 0.0385995 8.50398e-08 Force max component initial, final = 0.0344935 5.03979e-08 Final line search alpha, max atom move = 1 5.03979e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1207 | 0.1207 | 0.1207 | 0.0 | 79.55 Neigh | 0.0015864 | 0.0015864 | 0.0015864 | 0.0 | 1.05 Comm | 0.0065494 | 0.0065494 | 0.0065494 | 0.0 | 4.32 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.05 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.25 Other | | 0.02243 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 86462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86462 -235.39578 -235.39578 10.581631 19.938443 8.9565253 2.8499256 -235.39578 0 86500 -235.39578 -235.39578 -0.2971634 -0.31283637 -0.61472281 0.036068968 -235.39578 0 86600 -235.39578 -235.39578 -0.0004830201 0.001513882 -0.00099300823 -0.0019699341 -235.39578 0 86626 -235.39578 -235.39578 -0.00019576564 0.00010781482 -0.00034835798 -0.00034675374 -235.39578 0 Loop time of 0.0605259 on 1 procs for 164 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.395776205 -235.395782539 -235.395782539 Force two-norm initial, final = 0.0475361 1.2393e-06 Force max component initial, final = 0.0426972 7.46015e-07 Final line search alpha, max atom move = 1 7.46015e-07 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047005 | 0.047005 | 0.047005 | 0.0 | 77.66 Neigh | 0.001771 | 0.001771 | 0.001771 | 0.0 | 2.93 Comm | 0.0026765 | 0.0026765 | 0.0026765 | 0.0 | 4.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.06 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.24 Other | | 0.008888 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 86626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86626 -235.40133 -235.40133 11.730554 21.87272 8.7987057 4.5202356 -235.40133 0 86700 -235.40134 -235.40134 -0.0044932165 -4.5880584e-05 -0.0043211145 -0.0091126544 -235.40134 0 86725 -235.40134 -235.40134 0.00058505926 -0.0033147024 0.0052907351 -0.00022085493 -235.40134 0 Loop time of 0.0318949 on 1 procs for 99 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.401333595 -235.40133898 -235.40133898 Force two-norm initial, final = 0.0516275 2.33661e-05 Force max component initial, final = 0.0468406 1.13306e-05 Final line search alpha, max atom move = 1 1.13306e-05 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024377 | 0.024377 | 0.024377 | 0.0 | 76.43 Neigh | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 4.94 Comm | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 4.65 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.04 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.23 Other | | 0.004373 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 86725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86725 -235.4068 -235.4068 12.697017 23.491116 8.6099465 5.9899902 -235.4068 0 86800 -235.4068 -235.4068 0.19244982 0.42552692 -0.12600019 0.27782275 -235.4068 0 86900 -235.4068 -235.4068 0.094801993 0.14825996 0.0045272599 0.13161876 -235.4068 0 87000 -235.4068 -235.4068 0.005968356 0.008251062 0.0015519541 0.008102052 -235.4068 0 87100 -235.4068 -235.4068 -7.2266631e-05 -0.0010026103 0.0011450935 -0.000359283 -235.4068 0 87119 -235.4068 -235.4068 -8.2174751e-06 0.00025006548 -0.00026102997 -1.3687933e-05 -235.4068 0 Loop time of 0.15783 on 1 procs for 394 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 = -235.406796034 -235.406800905 -235.406800905 Force two-norm initial, final = 0.0552414 1.38064e-06 Force max component initial, final = 0.0503078 5.59044e-07 Final line search alpha, max atom move = 1 5.59044e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12509 | 0.12509 | 0.12509 | 0.0 | 79.26 Neigh | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.59 Comm | 0.0068598 | 0.0068598 | 0.0068598 | 0.0 | 4.35 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.06 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.25 Other | | 0.02445 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 87119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87119 -235.41213 -235.41213 13.473775 24.800641 8.3787458 7.2419382 -235.41213 0 87200 -235.41214 -235.41214 -0.083000205 -0.0794931 -0.085336727 -0.084170789 -235.41214 0 87300 -235.41214 -235.41214 -0.041425619 -0.035418373 -0.053799514 -0.035058971 -235.41214 0 87400 -235.41214 -235.41214 0.00051455756 -0.00049479174 0.0013371132 0.00070135124 -235.41214 0 87500 -235.41214 -235.41214 -0.00020980964 -0.00054850788 -0.00038165884 0.00030073779 -235.41214 0 87600 -235.41214 -235.41214 -1.5247203e-08 -1.0475261e-07 -1.1503531e-08 7.0514527e-08 -235.41214 0 87678 -235.41214 -235.41214 -5.0407561e-09 -7.3188419e-09 -7.7409628e-09 -6.2463501e-11 -235.41214 0 Loop time of 0.180426 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.412132202 -235.4121368 -235.4121368 Force two-norm initial, final = 0.0582673 2.40267e-11 Force max component initial, final = 0.0531138 1.65794e-11 Final line search alpha, max atom move = 1 1.65794e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14434 | 0.14434 | 0.14434 | 0.0 | 80.00 Neigh | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.60 Comm | 0.0078537 | 0.0078537 | 0.0078537 | 0.0 | 4.35 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.26 Other | | 0.02661 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 87678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87678 -235.41732 -235.41732 14.056767 25.781395 8.1297702 8.2591347 -235.41732 0 87700 -235.41732 -235.41732 -1.8174848 -1.2474689 -2.3207011 -1.8842844 -235.41732 0 87800 -235.41732 -235.41732 0.0016453692 -0.012682222 0.014230528 0.0033878007 -235.41732 0 87900 -235.41732 -235.41732 -0.0059627328 0.00021097787 -0.017581029 -0.00051814695 -235.41732 0 88000 -235.41732 -235.41732 0.0011491469 0.0053196514 -0.0044056949 0.0025334843 -235.41732 0 88002 -235.41732 -235.41732 9.3958043e-05 -0.00080963976 0.0022363065 -0.0011447926 -235.41732 0 Loop time of 0.098228 on 1 procs for 324 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.417315004 -235.417319532 -235.417319532 Force two-norm initial, final = 0.0606072 9.64516e-06 Force max component initial, final = 0.0552159 4.78984e-06 Final line search alpha, max atom move = 1 4.78984e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078997 | 0.078997 | 0.078997 | 0.0 | 80.42 Neigh | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.41 Comm | 0.0042686 | 0.0042686 | 0.0042686 | 0.0 | 4.35 Output | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.06 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.25 Other | | 0.01425 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 88002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88002 -235.42232 -235.42232 14.536052 26.602165 7.8399984 9.1659936 -235.42232 0 88100 -235.42233 -235.42233 -0.18430338 -0.22831005 -0.2016169 -0.12298319 -235.42233 0 88200 -235.42233 -235.42233 -4.9817081e-06 -3.7232079e-05 5.5007427e-05 -3.2720472e-05 -235.42233 0 88300 -235.42233 -235.42233 -2.6316806e-06 -2.0443816e-06 -2.8626324e-06 -2.9880278e-06 -235.42233 0 88324 -235.42233 -235.42233 -8.7769116e-07 -1.2634207e-06 -8.2450864e-07 -5.4514413e-07 -235.42233 0 Loop time of 0.103799 on 1 procs for 322 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.422320577 -235.422325146 -235.422325146 Force two-norm initial, final = 0.0626085 3.66973e-09 Force max component initial, final = 0.0569756 2.70575e-09 Final line search alpha, max atom move = 1 2.70575e-09 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082533 | 0.082533 | 0.082533 | 0.0 | 79.51 Neigh | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 1.14 Comm | 0.0045283 | 0.0045283 | 0.0045283 | 0.0 | 4.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.05 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.24 Other | | 0.01526 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 88324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88324 -235.42713 -235.42713 14.765123 27.055901 7.5147535 9.7247129 -235.42713 0 88400 -235.42713 -235.42713 -0.28724012 -0.32205026 -0.21891065 -0.32075945 -235.42713 0 88500 -235.42713 -235.42713 0.0013213884 -0.00073416463 0.0016787377 0.0030195921 -235.42713 0 88600 -235.42713 -235.42713 -3.2599973e-05 -2.3677551e-05 -3.8110479e-05 -3.601189e-05 -235.42713 0 88700 -235.42713 -235.42713 3.2486493e-07 2.9355142e-07 3.6957819e-07 3.1146517e-07 -235.42713 0 88719 -235.42713 -235.42713 7.4912671e-07 -1.6870345e-07 1.1034086e-06 1.312675e-06 -235.42713 0 Loop time of 0.127425 on 1 procs for 395 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 = -235.427127671 -235.427132322 -235.427132322 Force two-norm initial, final = 0.0636877 3.69892e-09 Force max component initial, final = 0.0579493 2.81169e-09 Final line search alpha, max atom move = 1 2.81169e-09 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10157 | 0.10157 | 0.10157 | 0.0 | 79.71 Neigh | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.92 Comm | 0.0056846 | 0.0056846 | 0.0056846 | 0.0 | 4.46 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.06 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.24 Other | | 0.01861 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 88719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88719 -235.43172 -235.43172 14.826544 27.247853 7.1705951 10.061184 -235.43172 0 88800 -235.43172 -235.43172 -0.38340383 -0.41344626 -0.27374879 -0.46301644 -235.43172 0 88900 -235.43172 -235.43172 -0.12001184 -0.061674695 -0.17570812 -0.12265269 -235.43172 0 89000 -235.43172 -235.43172 -0.22586029 -0.22650929 -0.18593977 -0.26513182 -235.43172 0 89100 -235.43172 -235.43172 -0.0026720972 0.0083971655 -0.0064299763 -0.0099834808 -235.43172 0 89160 -235.43172 -235.43172 -6.8173369e-05 0.00037248187 -0.00078527991 0.00020827793 -235.43172 0 Loop time of 0.13943 on 1 procs for 441 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 = -235.431719832 -235.431724534 -235.431724534 Force two-norm initial, final = 0.0641162 3.52485e-06 Force max component initial, final = 0.0583623 1.68215e-06 Final line search alpha, max atom move = 1 1.68215e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11112 | 0.11112 | 0.11112 | 0.0 | 79.69 Neigh | 0.0015595 | 0.0015595 | 0.0015595 | 0.0 | 1.12 Comm | 0.0060716 | 0.0060716 | 0.0060716 | 0.0 | 4.35 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.06 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.25 Other | | 0.02025 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 89160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89160 -235.43608 -235.43608 14.731902 27.200073 6.8071715 10.188462 -235.43608 0 89200 -235.43609 -235.43609 -0.012770163 -0.0011401967 -0.033025108 -0.0041451857 -235.43609 0 89300 -235.43609 -235.43609 -0.025199329 -0.15642742 -0.11762373 0.19845316 -235.43609 0 89358 -235.43609 -235.43609 -0.00052961745 4.1511502e-05 -0.0001334306 -0.0014969333 -235.43609 0 Loop time of 0.070225 on 1 procs for 198 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 = -235.436083656 -235.436088354 -235.436088354 Force two-norm initial, final = 0.0639323 8.63391e-06 Force max component initial, final = 0.058262 3.20657e-06 Final line search alpha, max atom move = 1 3.20657e-06 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055159 | 0.055159 | 0.055159 | 0.0 | 78.55 Neigh | 0.001282 | 0.001282 | 0.001282 | 0.0 | 1.83 Comm | 0.0031245 | 0.0031245 | 0.0031245 | 0.0 | 4.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.05 Modify | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.23 Other | | 0.01046 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 89358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89358 -235.44021 -235.44021 14.539778 26.931922 6.468286 10.219126 -235.44021 0 89400 -235.44021 -235.44021 1.0074177 1.0520244 1.8834169 0.086811754 -235.44021 0 89500 -235.44021 -235.44021 -0.062056826 0.036947178 -0.023236557 -0.1998811 -235.44021 0 89600 -235.44021 -235.44021 -0.049596281 0.0035720241 -0.030868499 -0.12149237 -235.44021 0 89700 -235.44021 -235.44021 -0.028955786 0.017999519 -0.10473468 -0.00013219114 -235.44021 0 89800 -235.44021 -235.44021 -0.020191143 -0.012935917 -0.018538709 -0.029098803 -235.44021 0 89900 -235.44021 -235.44021 -0.0010945252 -0.0015378664 -0.0021628981 0.00041718898 -235.44021 0 89933 -235.44021 -235.44021 0.00043227287 0.00040110849 0.00074931627 0.00014639385 -235.44021 0 Loop time of 0.17568 on 1 procs for 575 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.440208928 -235.440213567 -235.440213567 Force two-norm initial, final = 0.0632687 2.08905e-06 Force max component initial, final = 0.0576895 1.60522e-06 Final line search alpha, max atom move = 1 1.60522e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14129 | 0.14129 | 0.14129 | 0.0 | 80.43 Neigh | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.50 Comm | 0.007643 | 0.007643 | 0.007643 | 0.0 | 4.35 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.05 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.24 Other | | 0.02536 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 89933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89933 -235.44409 -235.44409 14.238918 26.460403 6.1373186 10.119034 -235.44409 0 90000 -235.44409 -235.44409 0.024469111 0.1069348 -0.058232587 0.024705121 -235.44409 0 90100 -235.44409 -235.44409 0.13764978 0.056760078 0.14004421 0.21614506 -235.44409 0 90200 -235.44409 -235.44409 0.010085878 -0.01307903 0.042663639 0.00067302514 -235.44409 0 90300 -235.44409 -235.44409 0.045792374 0.036754893 0.055341807 0.045280421 -235.44409 0 90400 -235.44409 -235.44409 2.7566241e-05 2.8887042e-05 3.4836578e-05 1.8975101e-05 -235.44409 0 90500 -235.44409 -235.44409 9.3446728e-07 8.2313075e-07 1.0840045e-06 8.9626663e-07 -235.44409 0 90556 -235.44409 -235.44409 2.4498928e-08 -1.5327044e-08 2.3110911e-08 6.5712917e-08 -235.44409 0 Loop time of 0.195044 on 1 procs for 623 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.4440887 -235.444093211 -235.444093211 Force two-norm initial, final = 0.0621203 3.11945e-10 Force max component initial, final = 0.0566814 1.40772e-10 Final line search alpha, max atom move = 1 1.40772e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15633 | 0.15633 | 0.15633 | 0.0 | 80.15 Neigh | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.40 Comm | 0.0085504 | 0.0085504 | 0.0085504 | 0.0 | 4.38 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.05 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.24 Other | | 0.02883 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 90556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90556 -235.44772 -235.44772 13.815041 25.799721 5.7980342 9.8473694 -235.44772 0 90600 -235.44772 -235.44772 -0.01784783 -0.11335301 0.072971237 -0.013161712 -235.44772 0 90700 -235.44772 -235.44772 -0.060042726 -0.011714369 -0.15063172 -0.017782088 -235.44772 0 90800 -235.44772 -235.44772 -0.070849869 -0.0028997979 -0.11844049 -0.091209319 -235.44772 0 90900 -235.44772 -235.44772 -0.014707577 -0.01642669 0.020572566 -0.048268606 -235.44772 0 91000 -235.44772 -235.44772 1.1505414e-05 9.8530903e-06 1.4665687e-05 9.997464e-06 -235.44772 0 91006 -235.44772 -235.44772 0.00023210931 0.00018484639 0.00017230816 0.00033917338 -235.44772 0 Loop time of 0.148691 on 1 procs for 450 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.447718915 -235.44772323 -235.44772323 Force two-norm initial, final = 0.0604735 9.06921e-07 Force max component initial, final = 0.0552679 7.26611e-07 Final line search alpha, max atom move = 1 7.26611e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11861 | 0.11861 | 0.11861 | 0.0 | 79.77 Neigh | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.54 Comm | 0.0064833 | 0.0064833 | 0.0064833 | 0.0 | 4.36 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.05 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.26 Other | | 0.02234 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 91006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91006 -235.4511 -235.4511 13.265909 24.968786 5.4429531 9.3859867 -235.4511 0 91100 -235.4511 -235.4511 -0.14189931 -0.15006053 -0.63092662 0.35528922 -235.4511 0 91200 -235.4511 -235.4511 -0.067653557 -0.15533275 -0.048887627 0.0012597035 -235.4511 0 91300 -235.4511 -235.4511 -0.047330101 0.015742548 -0.052670305 -0.10506255 -235.4511 0 91400 -235.4511 -235.4511 0.015385656 0.020602305 0.015590626 0.0099640383 -235.4511 0 91500 -235.4511 -235.4511 -0.00050946622 0.0004533672 -0.00025154358 -0.0017302223 -235.4511 0 91600 -235.4511 -235.4511 -0.00016317836 -0.000373004 -0.00019997555 8.3444483e-05 -235.4511 0 91700 -235.4511 -235.4511 9.8054134e-05 5.4907824e-05 7.734203e-05 0.00016191255 -235.4511 0 91800 -235.4511 -235.4511 -5.5565429e-07 -7.8814534e-07 -6.8750958e-07 -1.9130795e-07 -235.4511 0 91846 -235.4511 -235.4511 -4.0432157e-09 -4.351863e-09 -4.3009386e-09 -3.4768454e-09 -235.4511 0 Loop time of 0.269039 on 1 procs for 840 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.451098218 -235.451102273 -235.451102273 Force two-norm initial, final = 0.0583476 1.68713e-11 Force max component initial, final = 0.0534896 9.32211e-12 Final line search alpha, max atom move = 1 9.32211e-12 Iterations, force evaluations = 840 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21595 | 0.21595 | 0.21595 | 0.0 | 80.27 Neigh | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.29 Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 4.35 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.05 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.25 Other | | 0.03979 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 91846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91846 -235.45423 -235.45423 12.594974 23.982164 5.0689918 8.7337656 -235.45423 0 91900 -235.45423 -235.45423 -0.40563245 -0.26322188 -0.40680673 -0.54686874 -235.45423 0 92000 -235.45423 -235.45423 -0.0018846571 -0.0020733477 -0.0015598938 -0.0020207299 -235.45423 0 92020 -235.45423 -235.45423 0.00012485345 0.00013016248 0.00013357746 0.00011082041 -235.45423 0 Loop time of 0.0666411 on 1 procs for 174 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.454227617 -235.454231365 -235.454231365 Force two-norm initial, final = 0.0557727 4.65731e-07 Force max component initial, final = 0.0513776 2.86191e-07 Final line search alpha, max atom move = 1 2.86191e-07 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052594 | 0.052594 | 0.052594 | 0.0 | 78.92 Neigh | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 1.18 Comm | 0.0029786 | 0.0029786 | 0.0029786 | 0.0 | 4.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.05 Modify | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.24 Other | | 0.01008 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 92020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92020 -235.45711 -235.45711 11.850739 22.88802 4.6869964 7.9772007 -235.45711 0 92100 -235.45711 -235.45711 0.013528401 -0.025295703 -0.0095582984 0.075439205 -235.45711 0 92170 -235.45711 -235.45711 -3.8464233e-07 -5.737723e-05 1.2696825e-05 4.3526478e-05 -235.45711 0 Loop time of 0.0425801 on 1 procs for 150 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.457110725 -235.457114155 -235.457114155 Force two-norm initial, final = 0.0529172 3.43879e-07 Force max component initial, final = 0.049035 1.22916e-07 Final line search alpha, max atom move = 1 1.22916e-07 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034126 | 0.034126 | 0.034126 | 0.0 | 80.14 Neigh | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.93 Comm | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 4.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.20 Other | | 0.006087 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 92170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92170 -235.45975 -235.45975 11.035216 21.652114 4.3598759 7.0936575 -235.45975 0 92200 -235.45976 -235.45976 -0.18432005 0.11592466 -0.35057541 -0.31830939 -235.45976 0 92300 -235.45976 -235.45976 0.0006881787 0.0064394624 -0.019161537 0.014786611 -235.45976 0 92348 -235.45976 -235.45976 -0.00040819859 -0.00088348552 0.00019921165 -0.00054032191 -235.45976 0 Loop time of 0.058881 on 1 procs for 178 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.459753206 -235.459756317 -235.459756317 Force two-norm initial, final = 0.049731 4.00924e-06 Force max component initial, final = 0.0463885 1.89269e-06 Final line search alpha, max atom move = 1 1.89269e-06 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046245 | 0.046245 | 0.046245 | 0.0 | 78.54 Neigh | 0.001184 | 0.001184 | 0.001184 | 0.0 | 2.01 Comm | 0.0026116 | 0.0026116 | 0.0026116 | 0.0 | 4.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.06 Modify | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.25 Other | | 0.008658 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 92348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92348 -235.46216 -235.46216 9.9678462 20.230337 3.7657791 5.9074227 -235.46216 0 92400 -235.46217 -235.46217 0.11282 0.43636177 0.084443902 -0.18234568 -235.46217 0 92500 -235.46217 -235.46217 0.059392936 0.038375939 0.18032928 -0.040526408 -235.46217 0 92600 -235.46217 -235.46217 0.039989065 0.01890047 0.093338985 0.0077277393 -235.46217 0 92700 -235.46217 -235.46217 0.0010016111 -0.001874769 -0.017258138 0.02213774 -235.46217 0 92800 -235.46217 -235.46217 -0.0018324532 -0.0026807167 0.0012034347 -0.0040200776 -235.46217 0 92900 -235.46217 -235.46217 -5.9199016e-05 -4.5388072e-05 -0.0001120772 -2.0131774e-05 -235.46217 0 92944 -235.46217 -235.46217 -2.4587198e-05 -3.0126191e-05 -1.1036853e-05 -3.2598549e-05 -235.46217 0 Loop time of 0.209331 on 1 procs for 596 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 = -235.462162874 -235.462165742 -235.462165742 Force two-norm initial, final = 0.0459094 1.15234e-07 Force max component initial, final = 0.0433436 6.98456e-08 Final line search alpha, max atom move = 1 6.98456e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16611 | 0.16611 | 0.16611 | 0.0 | 79.35 Neigh | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 0.70 Comm | 0.0092299 | 0.0092299 | 0.0092299 | 0.0 | 4.41 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.05 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.25 Other | | 0.03189 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 92944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92944 -235.46435 -235.46435 8.9609108 18.823921 3.3437343 4.7150768 -235.46435 0 93000 -235.46435 -235.46435 0.0052854535 -0.041453514 -0.0083402098 0.065650084 -235.46435 0 93100 -235.46435 -235.46435 0.0071685121 -0.0084016847 0.025920451 0.00398677 -235.46435 0 93200 -235.46435 -235.46435 0.0026605367 -0.0011190431 0.0076094554 0.0014911978 -235.46435 0 93300 -235.46435 -235.46435 -0.0011775387 -0.0044893845 0.0028864566 -0.0019296882 -235.46435 0 93400 -235.46435 -235.46435 2.0690066e-05 -6.9493899e-06 1.9796548e-06 6.7039934e-05 -235.46435 0 93500 -235.46435 -235.46435 3.7933857e-06 7.8008014e-06 6.5221021e-06 -2.9427465e-06 -235.46435 0 93600 -235.46435 -235.46435 -6.9365153e-08 -3.1548394e-08 -4.3851514e-08 -1.3269555e-07 -235.46435 0 93698 -235.46435 -235.46435 -2.8005286e-09 -5.7941183e-09 -4.7658874e-09 2.15842e-09 -235.46435 0 Loop time of 0.246159 on 1 procs for 754 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 = -235.464351305 -235.464354035 -235.464354035 Force two-norm initial, final = 0.0422464 4.34169e-11 Force max component initial, final = 0.0403313 1.24135e-11 Final line search alpha, max atom move = 1 1.24135e-11 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19705 | 0.19705 | 0.19705 | 0.0 | 80.05 Neigh | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.33 Comm | 0.010785 | 0.010785 | 0.010785 | 0.0 | 4.38 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.07 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.24 Other | | 0.03675 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 93698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93698 -235.46633 -235.46633 8.0706718 17.461644 3.1617988 3.5885728 -235.46633 0 93700 -235.46633 -235.46633 2.3205062 2.9064325 1.3442548 2.7108315 -235.46633 0 93800 -235.46633 -235.46633 0.29075072 0.48934203 0.32916737 0.05374277 -235.46633 0 93900 -235.46633 -235.46633 0.02675436 0.056978418 0.0067939698 0.016490693 -235.46633 0 93991 -235.46633 -235.46633 -0.0020037778 -0.0010809208 -0.0093207046 0.0043902922 -235.46633 0 Loop time of 0.1013 on 1 procs for 293 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 = -235.466327993 -235.466330667 -235.466330667 Force two-norm initial, final = 0.0388685 2.29637e-05 Force max component initial, final = 0.0374134 1.99717e-05 Final line search alpha, max atom move = 1 1.99717e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079983 | 0.079983 | 0.079983 | 0.0 | 78.96 Neigh | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.98 Comm | 0.0044539 | 0.0044539 | 0.0044539 | 0.0 | 4.40 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.05 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.24 Other | | 0.01558 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 Neighbor list builds = 5 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 : 93991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93991 -235.46811 -235.46811 6.9398109 15.924093 2.6796472 2.2156929 -235.46811 0 94000 -235.46811 -235.46811 -0.55997463 -0.14790945 -2.0954343 0.56341987 -235.46811 0 94100 -235.46811 -235.46811 -0.0034278248 -0.002362508 -0.0024135287 -0.0055074376 -235.46811 0 94196 -235.46811 -235.46811 -2.0013879e-05 -3.1164786e-05 -2.0541224e-05 -8.3356273e-06 -235.46811 0 Loop time of 0.0755041 on 1 procs for 205 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.468105451 -235.468108306 -235.468108306 Force two-norm initial, final = 0.0350398 8.76885e-08 Force max component initial, final = 0.0341197 6.67715e-08 Final line search alpha, max atom move = 1 6.67715e-08 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059357 | 0.059357 | 0.059357 | 0.0 | 78.61 Neigh | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 1.51 Comm | 0.0032921 | 0.0032921 | 0.0032921 | 0.0 | 4.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Modify | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.26 Other | | 0.01149 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 94196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94196 -235.4697 -235.4697 5.8254236 14.395092 2.2683999 0.81277915 -235.4697 0 94200 -235.4697 -235.4697 0.42685738 -1.0246556 1.5391479 0.76607983 -235.4697 0 94300 -235.4697 -235.4697 -0.063152189 0.039878869 -0.048565292 -0.18077014 -235.4697 0 94321 -235.4697 -235.4697 0.0069412039 0.012101678 0.0068684039 0.0018535295 -235.4697 0 Loop time of 0.055979 on 1 procs for 125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.469698245 -235.469701494 -235.469701494 Force two-norm initial, final = 0.0314461 3.0465e-05 Force max component initial, final = 0.0308442 2.59288e-05 Final line search alpha, max atom move = 1 2.59288e-05 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042249 | 0.042249 | 0.042249 | 0.0 | 75.47 Neigh | 0.0025589 | 0.0025589 | 0.0025589 | 0.0 | 4.57 Comm | 0.0025396 | 0.0025396 | 0.0025396 | 0.0 | 4.54 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.05 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.26 Other | | 0.008454 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 94321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94321 -235.47112 -235.47112 4.6989583 12.879153 1.8373228 -0.61960026 -235.47112 0 94399 -235.47113 -235.47113 -0.0030976544 0.0019285057 -0.0093286621 -0.0018928067 -235.47113 0 Loop time of 0.0320392 on 1 procs for 78 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.47112179 -235.4711257 -235.4711257 Force two-norm initial, final = 0.0281608 2.48154e-05 Force max component initial, final = 0.0275964 1.99894e-05 Final line search alpha, max atom move = 1 1.99894e-05 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023985 | 0.023985 | 0.023985 | 0.0 | 74.86 Neigh | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 5.39 Comm | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 4.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.25 Other | | 0.00478 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2354 ave 2354 max 2354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 94399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94399 -235.47239 -235.47239 3.5021244 11.300888 1.3728961 -2.167411 -235.47239 0 94400 -235.47239 -235.47239 -6.6863937 -1.4572097 -8.3451924 -10.256779 -235.47239 0 94499 -235.4724 -235.4724 -1.1987619e-05 -2.2596285e-05 1.2897101e-05 -2.6263672e-05 -235.4724 0 Loop time of 0.039422 on 1 procs for 100 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.472392609 -235.47239757 -235.47239757 Force two-norm initial, final = 0.0252036 1.06179e-06 Force max component initial, final = 0.024215 2.67003e-07 Final line search alpha, max atom move = 0.5 1.33501e-07 Iterations, force evaluations = 100 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030251 | 0.030251 | 0.030251 | 0.0 | 76.74 Neigh | 0.0015678 | 0.0015678 | 0.0015678 | 0.0 | 3.98 Comm | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 4.43 Output | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.02 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.25 Other | | 0.005749 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 94499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94499 -235.47353 -235.47353 2.5658562 10.035132 0.9252961 -3.2628594 -235.47353 0 94500 -235.47353 -235.47353 -7.8630159 -3.8436345 -9.0586469 -10.686766 -235.47353 0 94600 -235.47353 -235.47353 7.4183909e-05 0.0017183838 -0.0027823779 0.0012865459 -235.47353 0 94634 -235.47353 -235.47353 0.0026620008 0.0024123229 0.003166496 0.0024071835 -235.47353 0 Loop time of 0.0394452 on 1 procs for 135 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.4735263 -235.473532103 -235.473532103 Force two-norm initial, final = 0.0231647 1.00244e-05 Force max component initial, final = 0.021503 6.78522e-06 Final line search alpha, max atom move = 1 6.78522e-06 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031228 | 0.031228 | 0.031228 | 0.0 | 79.17 Neigh | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 2.32 Comm | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 4.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Modify | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.26 Other | | 0.005426 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 94634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94634 -235.47454 -235.47454 1.0743456 8.1680354 0.46376641 -5.408765 -235.47454 0 94700 -235.47455 -235.47455 0.0068996314 0.0029152223 0.021563067 -0.0037793949 -235.47455 0 94800 -235.47455 -235.47455 0.0017570077 -0.0077918568 0.016203188 -0.0031403085 -235.47455 0 94900 -235.47455 -235.47455 -0.00015903007 -0.010667202 0.0072532851 0.0029368264 -235.47455 0 95000 -235.47455 -235.47455 -0.011904737 -0.018185528 -0.013854032 -0.0036746504 -235.47455 0 95100 -235.47455 -235.47455 0.00041835437 0.0006043079 0.00049587294 0.00015488227 -235.47455 0 95200 -235.47455 -235.47455 -0.00011408567 -0.00013370021 -0.00017209405 -3.6462729e-05 -235.47455 0 95300 -235.47455 -235.47455 8.0989759e-06 1.3701189e-05 1.0802038e-05 -2.0629949e-07 -235.47455 0 95341 -235.47455 -235.47455 -1.7804579e-07 -2.0893155e-07 -1.5286769e-07 -1.7233814e-07 -235.47455 0 Loop time of 0.247789 on 1 procs for 707 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.474542533 -235.474550856 -235.474550856 Force two-norm initial, final = 0.0217228 1.17805e-09 Force max component initial, final = 0.0175024 4.47677e-10 Final line search alpha, max atom move = 0.5 2.23839e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19631 | 0.19631 | 0.19631 | 0.0 | 79.22 Neigh | 0.0034316 | 0.0034316 | 0.0034316 | 0.0 | 1.38 Comm | 0.010692 | 0.010692 | 0.010692 | 0.0 | 4.32 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.05 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.26 Other | | 0.03659 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 Neighbor list builds = 18 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 : 95341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95341 -235.47546 -235.47546 0.50112243 7.3701995 -0.027464376 -5.8393678 -235.47546 0 95400 -235.47546 -235.47546 0.0056439193 -0.16722724 0.2944578 -0.1102988 -235.47546 0 95500 -235.47546 -235.47546 0.0010060028 -0.009688413 -0.0028745835 0.015581005 -235.47546 0 95600 -235.47546 -235.47546 0.0027268241 -0.0043231753 0.00054970954 0.011953938 -235.47546 0 95700 -235.47546 -235.47546 -9.6875671e-05 -0.0071924104 0.0053149894 0.0015867939 -235.47546 0 95723 -235.47546 -235.47546 -4.9308601e-07 0.00011418887 -1.1791422e-07 -0.00011555022 -235.47546 0 Loop time of 0.146854 on 1 procs for 382 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.475455138 -235.475463823 -235.475463823 Force two-norm initial, final = 0.0208788 7.27143e-07 Force max component initial, final = 0.0157929 2.47612e-07 Final line search alpha, max atom move = 0.5 1.23806e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10537 | 0.10537 | 0.10537 | 0.0 | 71.75 Neigh | 0.0030921 | 0.0030921 | 0.0030921 | 0.0 | 2.11 Comm | 0.0060065 | 0.0060065 | 0.0060065 | 0.0 | 4.09 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.04 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.24 Other | | 0.03197 | | | 21.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95723 -235.47628 -235.47628 -0.64692182 5.936284 -0.51336155 -7.3636879 -235.47628 0 95800 -235.47629 -235.47629 0.024094367 -0.097398712 0.11305311 0.056628703 -235.47629 0 95900 -235.47629 -235.47629 0.034104654 0.028567103 0.035847742 0.037899118 -235.47629 0 96000 -235.47629 -235.47629 0.0091610869 0.0079597492 0.0068413997 0.012682112 -235.47629 0 96100 -235.47629 -235.47629 -0.0019504408 -0.0019245599 -0.001433492 -0.0024932703 -235.47629 0 96114 -235.47629 -235.47629 0.00036762802 0.00044603933 0.00072393777 -6.7093042e-05 -235.47629 0 Loop time of 0.144285 on 1 procs for 391 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 = -235.476277147 -235.476288083 -235.476288083 Force two-norm initial, final = 0.0211723 2.06128e-06 Force max component initial, final = 0.015779 1.55126e-06 Final line search alpha, max atom move = 1 1.55126e-06 Iterations, force evaluations = 391 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11615 | 0.11615 | 0.11615 | 0.0 | 80.50 Neigh | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.53 Comm | 0.0059826 | 0.0059826 | 0.0059826 | 0.0 | 4.15 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.04 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.24 Other | | 0.02098 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 96114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96114 -235.47702 -235.47702 -1.4042967 4.9560381 -1.0095741 -8.1593542 -235.47702 0 96200 -235.47703 -235.47703 -0.029813251 -0.2683801 0.19032056 -0.011380221 -235.47703 0 96300 -235.47703 -235.47703 0.0020432573 -0.050766581 0.0055824946 0.051313859 -235.47703 0 96400 -235.47703 -235.47703 -0.024364557 0.0011928149 -0.039518554 -0.034767932 -235.47703 0 96500 -235.47703 -235.47703 -2.9471664e-05 0.00099012804 9.5168014e-05 -0.0011737111 -235.47703 0 96600 -235.47703 -235.47703 1.0872389e-05 3.4090269e-05 4.1177726e-05 -4.2650827e-05 -235.47703 0 96700 -235.47703 -235.47703 -5.0211487e-07 1.2558622e-05 -7.102316e-06 -6.9626505e-06 -235.47703 0 96800 -235.47703 -235.47703 -3.6930964e-07 -6.6212016e-07 -4.0167885e-07 -4.4129906e-08 -235.47703 0 96826 -235.47703 -235.47703 -3.6182527e-09 -9.5943777e-09 -1.5242451e-09 2.6386479e-10 -235.47703 0 Loop time of 0.251146 on 1 procs for 712 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.477022074 -235.477034144 -235.477034144 Force two-norm initial, final = 0.0214826 1.00352e-09 Force max component initial, final = 0.0174839 1.7636e-10 Final line search alpha, max atom move = 0.5 8.81798e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19932 | 0.19932 | 0.19932 | 0.0 | 79.36 Neigh | 0.002919 | 0.002919 | 0.002919 | 0.0 | 1.16 Comm | 0.010911 | 0.010911 | 0.010911 | 0.0 | 4.34 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.05 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.26 Other | | 0.03723 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96826 -235.4777 -235.4777 -2.0329873 4.1203658 -1.5077552 -8.7115726 -235.4777 0 96900 -235.47771 -235.47771 0.29245616 0.36862983 0.24615602 0.26258261 -235.47771 0 97000 -235.47771 -235.47771 0.0050110849 -0.011476723 0.029988539 -0.0034785607 -235.47771 0 97100 -235.47771 -235.47771 0.012475162 0.0080586843 0.015011725 0.014355077 -235.47771 0 97200 -235.47771 -235.47771 1.356807e-05 -1.9217111e-05 4.3606033e-05 1.6315287e-05 -235.47771 0 97217 -235.47771 -235.47771 1.4452244e-08 2.4064807e-07 -1.8704094e-07 -1.025039e-08 -235.47771 0 Loop time of 0.137737 on 1 procs for 391 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.477696251 -235.47770898 -235.47770898 Force two-norm initial, final = 0.0218117 3.17363e-09 Force max component initial, final = 0.0186672 5.15639e-10 Final line search alpha, max atom move = 0.5 2.5782e-10 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10753 | 0.10753 | 0.10753 | 0.0 | 78.07 Neigh | 0.0036628 | 0.0036628 | 0.0036628 | 0.0 | 2.66 Comm | 0.0060935 | 0.0060935 | 0.0060935 | 0.0 | 4.42 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.05 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.23 Other | | 0.02006 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 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 : 97217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97217 -235.4783 -235.4783 -2.4594026 3.4927986 -1.9994456 -8.871561 -235.4783 0 97300 -235.47831 -235.47831 0.21363623 0.46803302 -0.0013125838 0.17418825 -235.47831 0 97400 -235.47831 -235.47831 0.049009761 -0.035603683 0.2445195 -0.061886536 -235.47831 0 97500 -235.47831 -235.47831 0.010322883 0.052192258 -0.0106188 -0.010604808 -235.47831 0 97557 -235.47831 -235.47831 -0.0023411962 -0.0019859465 -0.0019538592 -0.0030837829 -235.47831 0 Loop time of 0.150059 on 1 procs for 340 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478301633 -235.478314122 -235.478314122 Force two-norm initial, final = 0.0217403 2.92137e-05 Force max component initial, final = 0.0190099 6.60817e-06 Final line search alpha, max atom move = 1 6.60817e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12272 | 0.12272 | 0.12272 | 0.0 | 81.78 Neigh | 0.006129 | 0.006129 | 0.006129 | 0.0 | 4.08 Comm | 0.0050504 | 0.0050504 | 0.0050504 | 0.0 | 3.37 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.04 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.18 Other | | 0.01582 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 Neighbor list builds = 28 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 : 97557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97557 -235.47883 -235.47883 -2.6021075 3.196483 -2.4910018 -8.5118037 -235.47883 0 97600 -235.47885 -235.47885 0.48122201 0.32027367 1.0071524 0.11623999 -235.47885 0 97700 -235.47885 -235.47885 0.0038757678 0.085579637 -0.053374406 -0.020577928 -235.47885 0 97800 -235.47885 -235.47885 0.021553423 0.00096703192 0.03966541 0.024027827 -235.47885 0 97861 -235.47885 -235.47885 0.01867502 0.021132141 0.022152962 0.012739957 -235.47885 0 Loop time of 0.231433 on 1 procs for 304 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.478834369 -235.478845382 -235.478845382 Force two-norm initial, final = 0.020969 7.15468e-05 Force max component initial, final = 0.0182389 4.74685e-05 Final line search alpha, max atom move = 1 4.74685e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1589 | 0.1589 | 0.1589 | 0.0 | 68.66 Neigh | 0.01863 | 0.01863 | 0.01863 | 0.0 | 8.05 Comm | 0.0051339 | 0.0051339 | 0.0051339 | 0.0 | 2.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.12 Other | | 0.04844 | | | 20.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 72.0259 Neighbor list builds = 28 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 : 97861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97861 -235.47928 -235.47928 -2.5375711 2.9646536 -2.9187478 -7.6586191 -235.47928 0 97900 -235.47929 -235.47929 -0.71587166 -0.61470109 -1.027157 -0.5057569 -235.47929 0 98000 -235.47929 -235.47929 -0.06517432 -0.094073151 -0.024228114 -0.077221696 -235.47929 0 98100 -235.47929 -235.47929 -0.0047241176 -0.016182898 -0.0025893177 0.0045998626 -235.47929 0 98200 -235.47929 -235.47929 -0.0017562264 -0.0023217098 -0.0087402467 0.0057932773 -235.47929 0 98300 -235.47929 -235.47929 -1.6823778e-07 1.2555014e-06 -1.0797656e-06 -6.8044911e-07 -235.47929 0 98400 -235.47929 -235.47929 -3.5860995e-07 -2.7681656e-07 -4.2418833e-07 -3.7482496e-07 -235.47929 0 98437 -235.47929 -235.47929 -5.1903374e-09 -5.5846286e-09 -1.1922315e-08 1.935931e-09 -235.47929 0 Loop time of 0.246633 on 1 procs for 576 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479282102 -235.479290781 -235.479290781 Force two-norm initial, final = 0.019317 2.91962e-11 Force max component initial, final = 0.0164106 2.55467e-11 Final line search alpha, max atom move = 1 2.55467e-11 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19436 | 0.19436 | 0.19436 | 0.0 | 78.81 Neigh | 0.0057859 | 0.0057859 | 0.0057859 | 0.0 | 2.35 Comm | 0.01025 | 0.01025 | 0.01025 | 0.0 | 4.16 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.06 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.24 Other | | 0.0355 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8371 ave 8371 max 8371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8371 Ave neighs/atom = 72.1638 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98437 -235.47963 -235.47963 -2.1400525 3.0527414 -3.344718 -6.1281809 -235.47963 0 98500 -235.47963 -235.47963 0.075018132 0.010557488 0.39546703 -0.18097012 -235.47963 0 98600 -235.47963 -235.47963 0.0048498266 0.0046486968 0.0049855221 0.0049152609 -235.47963 0 98700 -235.47963 -235.47963 -9.3731525e-06 -6.9028998e-06 -7.5357119e-06 -1.3680846e-05 -235.47963 0 98734 -235.47963 -235.47963 -1.0078291e-06 -2.6645333e-07 -4.5174074e-07 -2.3052931e-06 -235.47963 0 Loop time of 0.124607 on 1 procs for 297 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 = -235.479626233 -235.479631679 -235.479631679 Force two-norm initial, final = 0.0167786 5.09625e-09 Force max component initial, final = 0.0131312 4.93979e-09 Final line search alpha, max atom move = 1 4.93979e-09 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097441 | 0.097441 | 0.097441 | 0.0 | 78.20 Neigh | 0.002809 | 0.002809 | 0.002809 | 0.0 | 2.25 Comm | 0.0053394 | 0.0053394 | 0.0053394 | 0.0 | 4.28 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.04 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.24 Other | | 0.01867 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8387 Ave neighs/atom = 72.3017 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 : 98734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98734 -235.47984 -235.47984 -1.4203012 3.3775728 -3.695392 -3.9430844 -235.47984 0 98800 -235.47984 -235.47984 -0.025713981 -0.13298039 0.090596733 -0.034758287 -235.47984 0 98900 -235.47984 -235.47984 -0.02751208 -0.10181767 -0.025823211 0.045104645 -235.47984 0 99000 -235.47984 -235.47984 -0.039421096 -0.035746602 -0.060743901 -0.021772785 -235.47984 0 99100 -235.47984 -235.47984 -0.063136877 -0.028186492 -0.022139484 -0.13908466 -235.47984 0 99200 -235.47984 -235.47984 -0.00067261147 -0.0009277205 -0.00047763206 -0.00061248186 -235.47984 0 99217 -235.47984 -235.47984 6.4256057e-05 7.0913656e-05 -1.7680672e-05 0.00013953519 -235.47984 0 Loop time of 0.212111 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479842542 -235.479844882 -235.479844882 Force two-norm initial, final = 0.0138734 4.12287e-07 Force max component initial, final = 0.00844899 2.98992e-07 Final line search alpha, max atom move = 1 2.98992e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16747 | 0.16747 | 0.16747 | 0.0 | 78.95 Neigh | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.80 Comm | 0.0091345 | 0.0091345 | 0.0091345 | 0.0 | 4.31 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.05 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.26 Other | | 0.03317 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8419 ave 8419 max 8419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8419 Ave neighs/atom = 72.5776 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 : 99217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99217 -235.4799 -235.4799 -0.42594305 3.8631353 -3.9956249 -1.1453395 -235.4799 0 99300 -235.4799 -235.4799 -0.00062293163 0.0034662176 -0.0048067244 -0.00052828806 -235.4799 0 99347 -235.4799 -235.4799 0.00036971153 -0.00058865111 0.0006079332 0.0010898525 -235.4799 0 Loop time of 0.106835 on 1 procs for 130 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479904251 -235.479904703 -235.479904703 Force two-norm initial, final = 0.0121792 3.15335e-06 Force max component initial, final = 0.00856154 2.33527e-06 Final line search alpha, max atom move = 1 2.33527e-06 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097115 | 0.097115 | 0.097115 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020854 | 0.0020854 | 0.0020854 | 0.0 | 1.95 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.03 Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.11 Other | | 0.007476 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:00:48 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.91013 4.91013 4.91013 Created orthogonal box = (0 0 0) to (6.01366 3.47199 164.422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.01821 6.94397 8.5046 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 2 1 43 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) = 4.337 | 4.337 | 4.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -234.58565 -234.58565 4599.8392 3290.2484 3290.2484 7219.0207 -234.58565 0 100 -235.33191 -235.33191 1.7235892 -13.325688 -13.325688 31.822143 -235.33191 0 200 -235.33841 -235.33841 -164.97754 -243.97911 -243.97911 -6.9743946 -235.33841 0 300 -235.33935 -235.33935 4.9509212 6.829328 6.829328 1.1941074 -235.33935 0 400 -235.33944 -235.33944 -6.6776705 -5.2048061 -5.2048061 -9.6233993 -235.33944 0 500 -235.33953 -235.33953 -1.7941046 -6.3820947 -6.3820947 7.3818758 -235.33953 0 600 -235.33962 -235.33962 7.1605372 9.5527371 9.5527371 2.3761373 -235.33962 0 700 -235.3397 -235.3397 -6.5592663 -5.3483675 -5.3483675 -8.9810638 -235.3397 0 800 -235.33978 -235.33978 -2.1425725 -6.7948484 -6.7948484 7.1619793 -235.33978 0 900 -235.33986 -235.33986 5.2566127 7.0953537 7.0953537 1.5791306 -235.33986 0 1000 -235.33994 -235.33994 -6.4606101 -5.3792221 -5.3792221 -8.623386 -235.33994 0 1100 -235.34001 -235.34001 -1.7716978 -5.9873608 -5.9873608 6.6596281 -235.34001 0 1200 -235.34009 -235.34009 6.6673349 8.8090364 8.8090364 2.3839319 -235.34009 0 1300 -235.34015 -235.34015 -6.6862764 -6.3084729 -6.3084729 -7.4418833 -235.34015 0 1400 -235.34022 -235.34022 -3.5716927 -9.1793771 -9.1793771 7.6436761 -235.34022 0 1500 -235.34029 -235.34029 6.5918498 8.8239228 8.8239228 2.1277036 -235.34029 0 1600 -235.34035 -235.34035 -5.8533753 -4.9197517 -4.9197517 -7.7206225 -235.34035 0 1700 -235.34041 -235.34041 -2.3135857 -6.7555677 -6.7555677 6.5703783 -235.34041 0 1800 -235.34286 -235.34286 -23.432561 -21.993645 -21.993645 -26.310392 -235.34286 0 1900 -235.34379 -235.34379 -29.960461 -37.124622 -37.124622 -15.63214 -235.34379 0 2000 -235.34397 -235.34397 -4.7224012 -5.8214621 -5.8214621 -2.5242792 -235.34397 0 2100 -235.34419 -235.34419 3.1052062 6.5837002 5.6989107 -2.9669923 -235.34419 0 2200 -235.34428 -235.34428 -3.3285363 -12.232166 5.728156 -3.4815995 -235.34428 0 2300 -235.34444 -235.34444 -0.1123263 -0.11837341 -0.10262202 -0.11598348 -235.34444 0 2400 -235.34444 -235.34444 -0.012335429 -0.0077515373 -0.014838279 -0.014416471 -235.34444 0 2500 -235.34444 -235.34444 -0.0012478488 -0.0031345246 -0.0006808726 7.1850912e-05 -235.34444 0 2600 -235.34444 -235.34444 -0.0021176798 0.0010877948 -0.0020593083 -0.0053815258 -235.34444 0 2700 -235.34444 -235.34444 -0.0026661511 -0.0017473828 -0.0036613292 -0.0025897413 -235.34444 0 2800 -235.34444 -235.34444 -0.003870605 -0.0048677288 -0.0018635507 -0.0048805355 -235.34444 0 2847 -235.34444 -235.34444 6.1702606e-07 -1.6090924e-05 -8.2017816e-06 2.6143784e-05 -235.34444 0 Loop time of 2.69639 on 1 procs for 2847 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.585653499 -235.344443855 -235.344443855 Force two-norm initial, final = 18.7331 1.99807e-07 Force max component initial, final = 15.4684 5.5947e-08 Final line search alpha, max atom move = 0.5 2.79735e-08 Iterations, force evaluations = 2847 5689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0811 | 1.0811 | 1.0811 | 0.0 | 40.09 Neigh | 1.2458 | 1.2458 | 1.2458 | 0.0 | 46.20 Comm | 0.1534 | 0.1534 | 0.1534 | 0.0 | 5.69 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2157 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8494 Ave neighs/atom = 73.2241 Neighbor list builds = 3989 Dangerous builds = 3860 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2847 -235.29989 -235.29989 -1415.1834 -1146.3481 -1179.8186 -1919.3833 -235.29989 0 2900 -235.44488 -235.44488 -35.698701 -73.773561 -75.576064 42.253522 -235.44488 0 3000 -235.44881 -235.44881 25.351502 40.849366 41.594395 -6.3892532 -235.44881 0 3100 -235.45184 -235.45184 -59.337707 -57.330121 -57.234765 -63.448236 -235.45184 0 3200 -235.4542 -235.4542 -24.696521 -51.073569 -52.387228 29.371233 -235.4542 0 3300 -235.45615 -235.45615 18.86892 29.57443 30.112398 -3.0800689 -235.45615 0 3400 -235.45778 -235.45778 -43.943 -42.578829 -42.506219 -46.743954 -235.45778 0 3500 -235.45915 -235.45915 -19.078695 -39.500666 -40.562588 22.827169 -235.45915 0 3600 -235.46034 -235.46034 15.320092 23.652204 24.087813 -1.7797412 -235.46034 0 3700 -235.46139 -235.46139 -35.228156 -34.151471 -34.0902 -37.442798 -235.46139 0 3800 -235.4623 -235.4623 -15.723917 -32.575057 -33.478294 18.8816 -235.4623 0 3900 -235.46312 -235.46312 13.067937 19.924556 20.293215 -1.0139602 -235.46312 0 4000 -235.46387 -235.46387 -29.594603 -28.697967 -28.644568 -31.441275 -235.46387 0 4100 -235.46453 -235.46453 -13.430863 -27.875835 -28.658937 16.242182 -235.46453 0 4200 -235.46514 -235.46514 11.522866 17.404831 17.722779 -0.55901222 -235.46514 0 4300 -235.4657 -235.4657 -25.522861 -24.635033 -24.581764 -27.351787 -235.4657 0 4400 -235.4662 -235.4662 -11.496465 -23.991933 -24.67546 14.177999 -235.4662 0 4500 -235.46667 -235.46667 10.556555 15.817109 16.103431 -0.25087449 -235.46667 0 4600 -235.4671 -235.4671 -22.481657 -21.656489 -21.606126 -24.182355 -235.4671 0 4700 -235.4675 -235.4675 -9.9830935 -21.027663 -21.635865 12.714248 -235.4675 0 4800 -235.46787 -235.46787 9.8929933 14.678319 14.939635 0.061025702 -235.46787 0 4900 -235.46822 -235.46822 -19.918764 -19.071308 -19.020238 -21.664747 -235.46822 0 5000 -235.46855 -235.46855 -8.8951575 -18.851666 -19.394855 11.561048 -235.46855 0 5100 -235.46885 -235.46885 9.2849962 13.597255 13.830035 0.42769864 -235.46885 0 5200 -235.46914 -235.46914 -17.918307 -17.138491 -17.091769 -19.524662 -235.46914 0 5300 -235.46941 -235.46941 -8.0001036 -17.096274 -17.58672 10.682683 -235.46941 0 5400 -235.46967 -235.46967 8.8402558 12.792422 13.003282 0.72506336 -235.46967 0 5500 -235.46991 -235.46991 -16.301672 -15.518795 -15.472799 -17.913421 -235.46991 0 5600 -235.47014 -235.47014 -7.1386965 -15.370576 -15.809892 9.7643778 -235.47014 0 5700 -235.47036 -235.47036 8.6175679 12.348472 12.546226 0.9580058 -235.47036 0 5800 -235.47057 -235.47057 -14.959814 -14.119192 -14.070289 -16.68996 -235.47057 0 5900 -235.47077 -235.47077 -6.4019007 -13.884759 -14.282214 8.9612702 -235.47077 0 6000 -235.47095 -235.47095 8.4471171 11.995308 12.182162 1.1638812 -235.47095 0 6100 -235.47114 -235.47114 -13.850244 -12.962979 -12.91225 -15.675503 -235.47114 0 6200 -235.47131 -235.47131 -5.7919072 -12.653787 -13.014387 8.2924527 -235.47131 0 6300 -235.47147 -235.47147 8.2739778 11.664844 11.841506 1.3155841 -235.47147 0 6400 -235.47163 -235.47163 -12.926461 -11.99885 -11.946578 -14.833954 -235.47163 0 6500 -235.47179 -235.47179 -5.2726701 -11.602018 -11.93209 7.716098 -235.47179 0 6600 -235.47193 -235.47193 8.1210091 11.375365 11.543847 1.4438155 -235.47193 0 6700 -235.47208 -235.47208 -12.102321 -11.151497 -11.098531 -14.056936 -235.47208 0 6800 -235.47221 -235.47221 -4.8804068 -10.811874 -11.119916 7.2905703 -235.47221 0 6900 -235.47235 -235.47235 7.8488818 10.951671 11.111544 1.4834307 -235.47235 0 7000 -235.47248 -235.47248 -11.427062 -10.518413 -10.468211 -13.294561 -235.47248 0 7100 -235.4726 -235.4726 -4.6154964 -10.274644 -10.567165 6.9953196 -235.4726 0 7200 -235.47272 -235.47272 7.5599457 10.523595 10.675736 1.4805065 -235.47272 0 7300 -235.47284 -235.47284 -10.82784 -9.9576899 -9.9098358 -12.615994 -235.47284 0 7400 -235.47295 -235.47295 -4.3419659 -9.7668393 -10.045373 6.7863148 -235.47295 0 7500 -235.47307 -235.47307 7.259794 10.102736 10.247449 1.4291972 -235.47307 0 7600 -235.47317 -235.47317 -10.296695 -9.4601353 -9.414537 -12.015412 -235.47317 0 7700 -235.47328 -235.47328 -4.1131164 -9.3197138 -9.5850877 6.5654523 -235.47328 0 7800 -235.47338 -235.47338 7.0326796 9.8052768 9.9454519 1.3473101 -235.47338 0 7900 -235.47348 -235.47348 -9.7995658 -8.9844943 -8.9404543 -11.473749 -235.47348 0 8000 -235.47358 -235.47358 -3.9056201 -8.9062222 -9.1591522 6.3485143 -235.47358 0 8100 -235.47367 -235.47367 6.7985221 9.4039747 9.5347461 1.4568456 -235.47367 0 8200 -235.47377 -235.47377 -9.3948066 -8.577013 -8.5332321 -11.074175 -235.47377 0 8300 -235.47385 -235.47385 -3.7006268 -8.4966277 -8.7375569 6.1323041 -235.47385 0 8400 -235.47394 -235.47394 6.575522 9.0925336 9.2178474 1.4161848 -235.47394 0 8500 -235.47403 -235.47403 -9.0271204 -8.231089 -8.1889539 -10.661318 -235.47403 0 8600 -235.47411 -235.47411 -3.5194923 -8.1360949 -8.3661591 5.943777 -235.47411 0 8700 -235.47419 -235.47419 6.3794642 8.8162944 8.9366873 1.3854109 -235.47419 0 8800 -235.47427 -235.47427 -8.5868707 -7.8609292 -7.8227435 -10.07694 -235.47427 0 8900 -235.47435 -235.47435 -3.2800645 -7.7194929 -7.939344 5.8186433 -235.47435 0 9000 -235.47443 -235.47443 6.1680463 8.5612826 8.6789936 1.2638627 -235.47443 0 9100 -235.4745 -235.4745 -8.2214439 -7.5096361 -7.472377 -9.6823187 -235.4745 0 9200 -235.47457 -235.47457 -3.1694952 -7.5169174 -7.7313074 5.7397393 -235.47457 0 9300 -235.47465 -235.47465 5.9321609 8.2372987 8.3500479 1.2091361 -235.47465 0 9400 -235.47472 -235.47472 -7.8998928 -7.2017007 -7.1655119 -9.3324657 -235.47472 0 9500 -235.47478 -235.47478 -3.1914757 -7.4229897 -7.629924 5.4784865 -235.47478 0 9600 -235.47485 -235.47485 5.5230145 7.6366276 7.7391112 1.1933047 -235.47485 0 9700 -235.47492 -235.47492 -7.6501634 -6.9144123 -6.8767984 -9.1592795 -235.47492 0 9800 -235.47498 -235.47498 -3.1238668 -7.20774 -7.405859 5.2419986 -235.47498 0 9900 -235.47504 -235.47504 5.4708337 7.4444256 7.5393769 1.4286986 -235.47504 0 10000 -235.47511 -235.47511 -7.4906895 -6.7712625 -6.7347256 -8.9660803 -235.47511 0 10100 -235.47517 -235.47517 -2.974063 -6.8789855 -7.0672851 5.0240817 -235.47517 0 10200 -235.47522 -235.47522 5.5926196 7.5586136 7.652533 1.566712 -235.47522 0 10300 -235.47528 -235.47528 -7.3902015 -6.7782816 -6.7473073 -8.6450155 -235.47528 0 10400 -235.47534 -235.47534 -2.6771694 -6.3591828 -6.5350522 4.8627267 -235.47534 0 10500 -235.4754 -235.4754 5.771512 7.8197956 7.9167252 1.578015 -235.4754 0 10600 -235.47545 -235.47545 -7.0885288 -6.6219892 -6.5982885 -8.0453087 -235.47545 0 10700 -235.47551 -235.47551 -2.51833 -6.1779355 -6.3514456 4.9743912 -235.47551 0 10800 -235.47556 -235.47556 5.6553805 7.7898096 7.890257 1.286075 -235.47556 0 10900 -235.47561 -235.47561 -6.8292326 -6.3647535 -6.3413539 -7.7815905 -235.47561 0 11000 -235.47566 -235.47566 -2.7902953 -6.5951713 -6.7748323 4.9991176 -235.47566 0 11100 -235.47571 -235.47571 4.7420485 6.6180313 6.7060489 0.90206521 -235.47571 0 11200 -235.47576 -235.47576 -6.3077838 -5.7128183 -5.6834722 -7.5270608 -235.47576 0 11300 -235.47581 -235.47581 -2.9887274 -6.8752231 -7.0576584 4.9666993 -235.47581 0 11400 -235.47586 -235.47586 4.6805011 6.4287852 6.5101814 1.1025367 -235.47586 0 11500 -235.47591 -235.47591 -6.122448 -5.505172 -5.4750259 -7.3871462 -235.47591 0 11600 -235.47595 -235.47595 -2.5641658 -6.2407635 -6.4121857 4.9604518 -235.47595 0 11700 -235.476 -235.476 5.3145794 7.1311275 7.2151401 1.5974705 -235.476 0 11800 -235.47604 -235.47604 -6.4406886 -5.8882669 -5.861293 -7.572506 -235.47604 0 11900 -235.47609 -235.47609 -2.4546128 -5.6882066 -5.838205 4.1625731 -235.47609 0 12000 -235.47613 -235.47613 5.2114812 7.0470961 7.131584 1.4557635 -235.47613 0 12100 -235.47617 -235.47617 -6.2747194 -5.7223069 -5.695474 -7.4063772 -235.47617 0 12200 -235.47622 -235.47622 -2.382474 -5.550432 -5.6968275 4.0998377 -235.47622 0 12300 -235.47626 -235.47626 4.5949832 6.0801865 6.1482307 1.5565323 -235.47626 0 12400 -235.4763 -235.4763 -5.6657696 -5.1123623 -5.085695 -6.7992514 -235.4763 0 12500 -235.47634 -235.47634 -2.2838675 -5.661347 -5.816622 4.6263665 -235.47634 0 12600 -235.47638 -235.47638 4.7199273 6.5980267 6.6837913 0.87796369 -235.47638 0 12700 -235.47642 -235.47642 -5.5308078 -5.02762 -5.0034074 -6.561396 -235.47642 0 12800 -235.47645 -235.47645 -2.1526344 -5.4522201 -5.6033166 4.5976336 -235.47645 0 12900 -235.47649 -235.47649 4.6677061 6.48704 6.5697501 0.94632807 -235.47649 0 13000 -235.47653 -235.47653 -5.766356 -5.4232512 -5.4064732 -6.4693437 -235.47653 0 13100 -235.47657 -235.47657 -2.2780049 -5.3318997 -5.4711405 3.9690253 -235.47657 0 13200 -235.4766 -235.4766 3.7383741 5.1110777 5.1732305 0.93081421 -235.4766 0 13300 -235.47664 -235.47664 -5.1386605 -4.6284691 -4.6041728 -6.1833396 -235.47664 0 13400 -235.47668 -235.47668 -1.9282675 -5.2422575 -5.3929125 4.8503674 -235.47668 0 13500 -235.47671 -235.47671 4.53698 6.0209789 6.088026 1.501935 -235.47671 0 13600 -235.47674 -235.47674 -5.3757301 -4.7444357 -4.7145513 -6.6682033 -235.47674 0 13700 -235.47678 -235.47678 -2.1597578 -5.3623013 -5.5078862 4.3909142 -235.47678 0 13800 -235.47681 -235.47681 4.8292844 6.4882209 6.5630084 1.436624 -235.47681 0 13900 -235.47685 -235.47685 -4.9257725 -4.2828128 -4.2525332 -6.2419716 -235.47685 0 14000 -235.47688 -235.47688 -2.2889227 -5.3543845 -5.4931695 3.9807859 -235.47688 0 14100 -235.47691 -235.47691 1.7225437 3.0718204 3.1326852 -1.0368745 -235.47691 0 14200 -235.47989 -235.47989 -5.0269484 -5.5995436 -3.6493904 -5.8319111 -235.47989 0 14300 -235.4799 -235.4799 0.029153355 -0.010791219 -0.0096577659 0.10790905 -235.4799 0 14400 -235.4799 -235.4799 0.39049541 0.47179603 0.29509004 0.40460017 -235.4799 0 14500 -235.47991 -235.47991 0.21025724 0.074216453 -0.15028432 0.70683957 -235.47991 0 14600 -235.47991 -235.47991 0.11513452 0.19879604 -0.13047482 0.27708235 -235.47991 0 14700 -235.47991 -235.47991 0.15953077 0.44720426 0.047246476 -0.01585843 -235.47991 0 14800 -235.47991 -235.47991 -0.060119824 -0.21591152 0.062223069 -0.026671026 -235.47991 0 14900 -235.47991 -235.47991 -0.054984988 -0.047512619 -0.07087582 -0.046566526 -235.47991 0 15000 -235.47991 -235.47991 -0.082407014 -0.071188057 -0.026932183 -0.1491008 -235.47991 0 15100 -235.47991 -235.47991 -0.018466138 0.16401407 -0.078793983 -0.1406185 -235.47991 0 15200 -235.47991 -235.47991 0.070253077 0.079464512 0.086301941 0.044992779 -235.47991 0 15300 -235.47991 -235.47991 -0.00046350548 -0.022279456 -0.060652874 0.081541814 -235.47991 0 15400 -235.47991 -235.47991 -0.067326372 -0.067285341 -0.099121325 -0.035572451 -235.47991 0 15500 -235.47991 -235.47991 0.017175343 0.032794605 -0.029423876 0.048155302 -235.47991 0 15600 -235.47991 -235.47991 0.01640291 0.014321475 0.019635496 0.015251759 -235.47991 0 15700 -235.47991 -235.47991 0.002497143 0.00084231089 0.0026066502 0.004042468 -235.47991 0 15743 -235.47991 -235.47991 -0.00053186728 -0.0014657683 -0.00027786439 0.0001480308 -235.47991 0 Loop time of 10.1617 on 1 procs for 12896 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 = -235.299893042 -235.479908331 -235.479908331 Force two-norm initial, final = 5.46889 7.26227e-06 Force max component initial, final = 4.12215 3.13872e-06 Final line search alpha, max atom move = 1 3.13872e-06 Iterations, force evaluations = 12896 25790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7882 | 3.7882 | 3.7882 | 0.0 | 37.28 Neigh | 4.9028 | 4.9028 | 4.9028 | 0.0 | 48.25 Comm | 0.66623 | 0.66623 | 0.66623 | 0.0 | 6.56 Output | 0.002306 | 0.002306 | 0.002306 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8021 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 21807 Dangerous builds = 21378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15743 -235.31802 -235.31802 -267.85415 -709.04784 -187.88657 93.37196 -235.31802 0 15800 -235.3339 -235.3339 -4.8243358 8.4072648 0.036420994 -22.916693 -235.3339 0 15900 -235.33444 -235.33444 2.3702489 2.7600331 2.0233134 2.3274001 -235.33444 0 16000 -235.33445 -235.33445 -0.026896187 -0.08075893 -0.042247335 0.042317705 -235.33445 0 16100 -235.33446 -235.33446 0.012558397 0.23856715 0.0076074292 -0.20849939 -235.33446 0 16200 -235.33446 -235.33446 -0.0023003328 -0.0066750574 0.0010717979 -0.0012977389 -235.33446 0 16285 -235.33446 -235.33446 5.8637082e-05 -0.00081576338 0.00071393576 0.00027773886 -235.33446 0 Loop time of 0.246283 on 1 procs for 542 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318023139 -235.334458187 -235.334458187 Force two-norm initial, final = 1.60749 2.60036e-06 Force max component initial, final = 1.5193 1.75017e-06 Final line search alpha, max atom move = 1 1.75017e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15368 | 0.15368 | 0.15368 | 0.0 | 62.40 Neigh | 0.04873 | 0.04873 | 0.04873 | 0.0 | 19.79 Comm | 0.012973 | 0.012973 | 0.012973 | 0.0 | 5.27 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.04 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.20 Other | | 0.0303 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 224 Dangerous builds = 175 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16285 -235.33424 -235.33424 1.3255952 2.1227919 -0.74627098 2.6002647 -235.33424 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 16285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16285 -235.33424 -235.33424 1.3255952 2.1227919 -0.74627098 2.6002647 -235.33424 0 16300 -235.33424 -235.33424 -0.043281175 -0.42422398 0.053130009 0.24125045 -235.33424 0 16400 -235.33424 -235.33424 0.14468178 0.11789106 0.17429035 0.14186393 -235.33424 0 16500 -235.33424 -235.33424 0.012661885 0.0037030602 0.039564796 -0.0052821996 -235.33424 0 16600 -235.33424 -235.33424 0.0014083489 0.016651024 0.020266356 -0.032692334 -235.33424 0 16700 -235.33424 -235.33424 0.00036269131 0.00026803236 0.00050484238 0.00031519918 -235.33424 0 16723 -235.33424 -235.33424 -0.002882162 -0.0028355546 -0.0027564777 -0.0030544538 -235.33424 0 Loop time of 0.160768 on 1 procs for 438 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334237211 -235.334238319 -235.334238319 Force two-norm initial, final = 0.00755803 1.07167e-05 Force max component initial, final = 0.00556942 6.54222e-06 Final line search alpha, max atom move = 1 6.54222e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13182 | 0.13182 | 0.13182 | 0.0 | 82.00 Neigh | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.48 Comm | 0.006279 | 0.006279 | 0.006279 | 0.0 | 3.91 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.07 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.21 Other | | 0.02145 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16723 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16723 -235.33417 -235.33417 0.42797017 0.6884457 -0.25149396 0.84695878 -235.33417 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 16723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16723 -235.33417 -235.33417 0.42797017 0.6884457 -0.25149396 0.84695878 -235.33417 0 16800 -235.33417 -235.33417 0.029027077 0.048048391 -0.025278302 0.064311142 -235.33417 0 16900 -235.33417 -235.33417 0.0024511431 0.00413799 -0.002766255 0.0059816942 -235.33417 0 16986 -235.33417 -235.33417 5.490969e-05 0.00022618046 -4.7272574e-05 -1.4178816e-05 -235.33417 0 Loop time of 0.0839131 on 1 procs for 263 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165387 -235.334165506 -235.334165506 Force two-norm initial, final = 0.00246273 5.93358e-07 Force max component initial, final = 0.00181409 4.84449e-07 Final line search alpha, max atom move = 1 4.84449e-07 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06748 | 0.06748 | 0.06748 | 0.0 | 80.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036781 | 0.0036781 | 0.0036781 | 0.0 | 4.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.04 Modify | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.24 Other | | 0.01252 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16986 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16986 -235.33424 -235.33424 -0.44042994 -0.70666543 0.25272014 -0.86734453 -235.33424 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 16986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16986 -235.33424 -235.33424 -0.44042994 -0.70666543 0.25272014 -0.86734453 -235.33424 0 17000 -235.33424 -235.33424 0.021760996 0.034168362 0.024277672 0.0068369532 -235.33424 0 17100 -235.33424 -235.33424 -0.003849106 -0.0014051067 -0.0047463988 -0.0053958126 -235.33424 0 17200 -235.33424 -235.33424 -0.0010560094 -0.001493425 -0.0013105299 -0.00036407341 -235.33424 0 17300 -235.33424 -235.33424 -2.4329615e-05 0.00011761833 -0.00015633294 -3.427424e-05 -235.33424 0 17347 -235.33424 -235.33424 -8.1943159e-09 8.338641e-08 7.4197546e-10 -1.0871133e-07 -235.33424 0 Loop time of 0.123755 on 1 procs for 361 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334239297 -235.334239421 -235.334239421 Force two-norm initial, final = 0.00252131 1.15306e-08 Force max component initial, final = 0.00185775 2.74139e-09 Final line search alpha, max atom move = 0.5 1.37069e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099497 | 0.099497 | 0.099497 | 0.0 | 80.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054131 | 0.0054131 | 0.0054131 | 0.0 | 4.37 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.06 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.24 Other | | 0.01848 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17347 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17347 -235.33418 -235.33418 0.33416708 0.5357257 -0.18888445 0.65565999 -235.33418 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 17347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17347 -235.33418 -235.33418 0.33416708 0.5357257 -0.18888445 0.65565999 -235.33418 0 17400 -235.33418 -235.33418 0.015198375 0.017140511 0.014311839 0.014142776 -235.33418 0 17500 -235.33418 -235.33418 7.6386936e-07 -1.9896825e-05 6.7378002e-06 1.5450633e-05 -235.33418 0 17600 -235.33418 -235.33418 -1.0698091e-06 -7.7858708e-07 -6.5765282e-07 -1.7731873e-06 -235.33418 0 17612 -235.33418 -235.33418 1.1594906e-08 3.9465547e-08 -3.1558996e-08 2.6878166e-08 -235.33418 0 Loop time of 0.089278 on 1 procs for 265 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334184047 -235.334184118 -235.334184118 Force two-norm initial, final = 0.00190674 2.98516e-10 Force max component initial, final = 0.00140435 8.45302e-11 Final line search alpha, max atom move = 0.5 4.22651e-11 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071737 | 0.071737 | 0.071737 | 0.0 | 80.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038919 | 0.0038919 | 0.0038919 | 0.0 | 4.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.05 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.27 Other | | 0.01336 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17612 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17612 -235.33417 -235.33417 0.10382561 0.16703497 -0.063660017 0.20810189 -235.33417 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 17612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17612 -235.33417 -235.33417 0.10382561 0.16703497 -0.063660017 0.20810189 -235.33417 0 17700 -235.33417 -235.33417 0.012049788 -0.00017918107 0.022292783 0.014035762 -235.33417 0 17800 -235.33417 -235.33417 0.0018092291 0.00028699469 0.0047050079 0.00043568483 -235.33417 0 17900 -235.33417 -235.33417 0.012705704 0.01813957 0.0085400417 0.0114375 -235.33417 0 17964 -235.33417 -235.33417 0.00011611554 0.0024021124 -0.0031945286 0.0011407628 -235.33417 0 Loop time of 0.12404 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165499 -235.334165506 -235.334165506 Force two-norm initial, final = 0.000603481 1.32948e-05 Force max component initial, final = 0.00044573 6.84233e-06 Final line search alpha, max atom move = 1 6.84233e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099625 | 0.099625 | 0.099625 | 0.0 | 80.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052936 | 0.0052936 | 0.0052936 | 0.0 | 4.27 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.04 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.25 Other | | 0.01877 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17964 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17964 -235.33418 -235.33418 -0.1006591 -0.15974522 0.05859939 -0.20083147 -235.33418 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 17964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17964 -235.33418 -235.33418 -0.1006591 -0.15974522 0.05859939 -0.20083147 -235.33418 0 18000 -235.33418 -235.33418 0.028050327 0.054173315 0.0049921449 0.02498552 -235.33418 0 18100 -235.33418 -235.33418 0.0042029051 0.0037606011 0.0055930334 0.0032550809 -235.33418 0 18128 -235.33418 -235.33418 0.00067176995 0.00027078152 0.0010694662 0.00067506214 -235.33418 0 Loop time of 0.0587492 on 1 procs for 164 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33418356 -235.334183568 -235.334183568 Force two-norm initial, final = 0.000581029 2.86799e-06 Force max component initial, final = 0.000430158 2.29067e-06 Final line search alpha, max atom move = 1 2.29067e-06 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046976 | 0.046976 | 0.046976 | 0.0 | 79.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025375 | 0.0025375 | 0.0025375 | 0.0 | 4.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.06 Modify | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.23 Other | | 0.009068 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18128 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18128 -235.33417 -235.33417 0.076783306 0.12270721 -0.045496228 0.15313894 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 18128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18128 -235.33417 -235.33417 0.076783306 0.12270721 -0.045496228 0.15313894 -235.33417 0 18200 -235.33417 -235.33417 -0.00015920844 -0.0025538377 0.0012450722 0.00083114024 -235.33417 0 18240 -235.33417 -235.33417 -0.0001544039 -0.00026637561 -7.4275716e-05 -0.00012256038 -235.33417 0 Loop time of 0.031009 on 1 procs for 112 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334169948 -235.334169952 -235.334169952 Force two-norm initial, final = 0.000443127 6.88118e-07 Force max component initial, final = 0.000328006 5.70546e-07 Final line search alpha, max atom move = 1 5.70546e-07 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025077 | 0.025077 | 0.025077 | 0.0 | 80.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 4.32 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.04 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.33 Other | | 0.004476 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18240 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18240 -235.33417 -235.33417 0.024376854 0.03922359 -0.015289755 0.049196727 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 18240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18240 -235.33417 -235.33417 0.024376854 0.03922359 -0.015289755 0.049196727 -235.33417 0 18279 -235.33417 -235.33417 -3.0423762e-06 -5.5251146e-05 0.00010339582 -5.7271798e-05 -235.33417 0 Loop time of 0.01232 on 1 procs for 39 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334165506 -235.334165506 -235.334165506 Force two-norm initial, final = 0.000142453 7.3632e-07 Force max component initial, final = 0.000105374 2.21462e-07 Final line search alpha, max atom move = 0.5 1.10731e-07 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099351 | 0.0099351 | 0.0099351 | 0.0 | 80.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 4.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.26 Other | | 0.001823 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18279 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18279 -235.33417 -235.33417 -0.026051164 -0.041988284 0.016261198 -0.052426406 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 18279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18279 -235.33417 -235.33417 -0.026051164 -0.041988284 0.016261198 -0.052426406 -235.33417 0 18300 -235.33417 -235.33417 -0.00016718243 0.00062595278 -0.0025749658 0.0014474658 -235.33417 0 18400 -235.33417 -235.33417 3.3584486e-05 0.00010189078 5.0640416e-05 -5.1777737e-05 -235.33417 0 18500 -235.33417 -235.33417 -2.6864571e-06 -5.6014171e-06 -8.3844505e-07 -1.6195091e-06 -235.33417 0 18600 -235.33417 -235.33417 1.290867e-06 1.7145647e-06 1.5693e-06 5.8873617e-07 -235.33417 0 18700 -235.33417 -235.33417 -8.9864985e-09 -4.0742615e-09 -1.1163319e-08 -1.1721915e-08 -235.33417 0 18746 -235.33417 -235.33417 -7.3479548e-10 -6.4281595e-10 -2.4655134e-10 -1.3150192e-09 -235.33417 0 Loop time of 0.186176 on 1 procs for 467 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334170226 -235.334170227 -235.334170227 Force two-norm initial, final = 0.000151981 4.79522e-12 Force max component initial, final = 0.000112291 2.81662e-12 Final line search alpha, max atom move = 1 2.81662e-12 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14151 | 0.14151 | 0.14151 | 0.0 | 76.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070918 | 0.0070918 | 0.0070918 | 0.0 | 3.81 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.04 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.23 Other | | 0.03707 | | | 19.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18746 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18746 -235.33417 -235.33417 0.019348196 0.031145671 -0.011998918 0.038897836 -235.33417 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 18746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18746 -235.33417 -235.33417 0.019348196 0.031145671 -0.011998918 0.038897836 -235.33417 0 18756 -235.33417 -235.33417 -0.0017795012 -0.0017595046 -0.0017337482 -0.0018452507 -235.33417 0 Loop time of 0.0047431 on 1 procs for 10 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334166721 -235.334166721 -235.334166721 Force two-norm initial, final = 0.000112764 7.77375e-06 Force max component initial, final = 8.33147e-05 3.95232e-06 Final line search alpha, max atom move = 1 3.95232e-06 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0037856 | 0.0037856 | 0.0037856 | 0.0 | 79.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 4.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.24 Other | | 0.0007389 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18756 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18756 -235.33417 -235.33417 0.0049215842 0.0090285386 -0.0058917902 0.011628004 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 18756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18756 -235.33417 -235.33417 0.0049215842 0.0090285386 -0.0058917902 0.011628004 -235.33417 0 18800 -235.33417 -235.33417 0.0010306949 0.0024989093 0.00057318638 1.9988893e-05 -235.33417 0 18803 -235.33417 -235.33417 -6.1213156e-05 -1.1036793e-05 8.5161311e-05 -0.00025776399 -235.33417 0 Loop time of 0.0159369 on 1 procs for 47 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165506 -235.334165506 -235.334165506 Force two-norm initial, final = 3.49633e-05 7.22239e-07 Force max component initial, final = 2.49059e-05 5.52101e-07 Final line search alpha, max atom move = 1 5.52101e-07 Iterations, force evaluations = 47 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012691 | 0.012691 | 0.012691 | 0.0 | 79.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 4.99 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.13 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.22 Other | | 0.002395 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18803 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18803 -235.33417 -235.33417 -0.0060032297 -0.0095772062 0.0037724587 -0.012204942 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 18803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18803 -235.33417 -235.33417 -0.0060032297 -0.0095772062 0.0037724587 -0.012204942 -235.33417 0 18900 -235.33417 -235.33417 -8.1856338e-05 -9.1842142e-05 -0.00020121811 4.7491241e-05 -235.33417 0 19000 -235.33417 -235.33417 -4.2567578e-05 3.9021278e-05 -0.0001006412 -6.6082815e-05 -235.33417 0 19100 -235.33417 -235.33417 3.0252684e-06 2.4495255e-06 5.1044842e-06 1.5217955e-06 -235.33417 0 19122 -235.33417 -235.33417 1.3775527e-05 1.5685703e-05 1.0609841e-05 1.5031037e-05 -235.33417 0 Loop time of 0.101967 on 1 procs for 319 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 = -235.334166583 -235.334166583 -235.334166583 Force two-norm initial, final = 3.51277e-05 5.18595e-08 Force max component initial, final = 2.61416e-05 3.3597e-08 Final line search alpha, max atom move = 1 3.3597e-08 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081915 | 0.081915 | 0.081915 | 0.0 | 80.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044754 | 0.0044754 | 0.0044754 | 0.0 | 4.39 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.05 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.24 Other | | 0.01528 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19122 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19122 -235.33417 -235.33417 0.0045652361 0.0073430919 -0.002813647 0.0091662634 -235.33417 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 19122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19122 -235.33417 -235.33417 0.0045652361 0.0073430919 -0.002813647 0.0091662634 -235.33417 0 19200 -235.33417 -235.33417 -5.1301742e-05 -5.5737719e-05 -4.4670469e-05 -5.3497038e-05 -235.33417 0 19247 -235.33417 -235.33417 5.6329331e-07 -1.5007676e-06 2.730957e-06 4.5969053e-07 -235.33417 0 Loop time of 0.0366662 on 1 procs for 125 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 = -235.334165758 -235.334165759 -235.334165759 Force two-norm initial, final = 2.65683e-05 7.06273e-09 Force max component initial, final = 1.96331e-05 5.8494e-09 Final line search alpha, max atom move = 1 5.8494e-09 Iterations, force evaluations = 125 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02957 | 0.02957 | 0.02957 | 0.0 | 80.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 4.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.24 Other | | 0.005397 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19247 -235.33417 -235.33417 0.0013911737 0.0022372924 -0.00086027128 0.0027965001 -235.33417 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 19247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19247 -235.33417 -235.33417 0.0013911737 0.0022372924 -0.00086027128 0.0027965001 -235.33417 0 19296 -235.33417 -235.33417 -2.1165496e-08 1.4341619e-07 8.6134051e-08 -2.9304673e-07 -235.33417 0 Loop time of 0.0187571 on 1 procs for 49 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334165506 -235.334165506 -235.334165506 Force two-norm initial, final = 8.10348e-06 7.5544e-09 Force max component initial, final = 5.98979e-06 1.34585e-09 Final line search alpha, max atom move = 0.5 6.72924e-10 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015101 | 0.015101 | 0.015101 | 0.0 | 80.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 4.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.26 Other | | 0.002814 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19296 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19296 -235.33417 -235.33417 -0.0017700557 -0.0028495034 0.0010985631 -0.0035592268 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 19296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19296 -235.33417 -235.33417 -0.0017700557 -0.0028495034 0.0010985631 -0.0035592268 -235.33417 0 19300 -235.33417 -235.33417 -0.00049169892 -0.00050396636 -0.00048707026 -0.00048406014 -235.33417 0 19400 -235.33417 -235.33417 6.9325226e-06 -7.4964509e-06 1.9222929e-05 9.0710891e-06 -235.33417 0 19440 -235.33417 -235.33417 1.4765693e-05 8.9196226e-06 2.6598592e-05 8.7788636e-06 -235.33417 0 Loop time of 0.0417049 on 1 procs for 144 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165827 -235.334165827 -235.334165827 Force two-norm initial, final = 1.03185e-05 6.50349e-08 Force max component initial, final = 7.62346e-06 5.69712e-08 Final line search alpha, max atom move = 1 5.69712e-08 Iterations, force evaluations = 144 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033646 | 0.033646 | 0.033646 | 0.0 | 80.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 4.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Modify | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.24 Other | | 0.006123 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19440 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19440 -235.33417 -235.33417 0.0012948681 0.0020698008 -0.00076782136 0.002582625 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 19440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19440 -235.33417 -235.33417 0.0012948681 0.0020698008 -0.00076782136 0.002582625 -235.33417 0 19482 -235.33417 -235.33417 -3.9953163e-07 -2.855057e-07 -5.9222003e-07 -3.2086916e-07 -235.33417 0 Loop time of 0.012557 on 1 procs for 42 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334165595 -235.334165595 -235.334165595 Force two-norm initial, final = 7.47384e-06 1.07009e-08 Force max component initial, final = 5.53169e-06 2.07594e-09 Final line search alpha, max atom move = 0.5 1.03797e-09 Iterations, force evaluations = 42 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010163 | 0.010163 | 0.010163 | 0.0 | 80.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 4.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.23 Other | | 0.001819 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19482 -235.33417 -235.33417 0.00048953798 0.00078848332 -0.00030464519 0.00098477581 -235.33417 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 19482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19482 -235.33417 -235.33417 0.00048953798 0.00078848332 -0.00030464519 0.00098477581 -235.33417 0 19500 -235.33417 -235.33417 -0.00023885402 -0.00021358896 -0.0002741452 -0.00022882791 -235.33417 0 19600 -235.33417 -235.33417 -3.1612759e-06 4.4486311e-07 -2.2013189e-06 -7.7273719e-06 -235.33417 0 19700 -235.33417 -235.33417 2.2853876e-07 -2.3425485e-07 1.6412215e-07 7.5574897e-07 -235.33417 0 19750 -235.33417 -235.33417 4.0337995e-07 5.1782703e-07 5.0039197e-07 1.9192084e-07 -235.33417 0 Loop time of 0.0832429 on 1 procs for 268 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165506 -235.334165506 -235.334165506 Force two-norm initial, final = 2.85467e-06 1.6168e-09 Force max component initial, final = 2.10928e-06 1.10913e-09 Final line search alpha, max atom move = 1 1.10913e-09 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066964 | 0.066964 | 0.066964 | 0.0 | 80.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003628 | 0.003628 | 0.003628 | 0.0 | 4.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.06 Modify | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.23 Other | | 0.01241 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19750 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19750 -235.33417 -235.33417 -0.0002998196 -0.00048282277 0.00018681784 -0.00060345387 -235.33417 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 19750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19750 -235.33417 -235.33417 -0.0002998196 -0.00048282277 0.00018681784 -0.00060345387 -235.33417 0 19761 -235.33417 -235.33417 -1.1066224e-07 -2.9832771e-08 -3.7437576e-07 7.222182e-08 -235.33417 0 Loop time of 0.00317812 on 1 procs for 11 steps with 116 atoms 125.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334165561 -235.334165561 -235.334165561 Force two-norm initial, final = 1.7493e-06 3.9416e-08 Force max component initial, final = 1.29253e-06 1.11639e-08 Final line search alpha, max atom move = 0.5 5.58193e-09 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026021 | 0.0026021 | 0.0026021 | 0.0 | 81.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 4.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.42 Other | | 0.0004258 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19761 -235.33417 -235.33417 0.00024877096 0.00040065418 -0.00015482935 0.00050048806 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 19761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19761 -235.33417 -235.33417 0.00024877096 0.00040065418 -0.00015482935 0.00050048806 -235.33417 0 19800 -235.33417 -235.33417 6.9589795e-07 1.2370621e-06 2.0161038e-06 -1.1654721e-06 -235.33417 0 19900 -235.33417 -235.33417 6.4630233e-08 1.2667997e-07 2.1285523e-08 4.5925203e-08 -235.33417 0 19931 -235.33417 -235.33417 -2.5498967e-09 -3.9930914e-09 -3.6055179e-09 -5.1080846e-11 -235.33417 0 Loop time of 0.0668502 on 1 procs for 170 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165516 -235.334165516 -235.334165516 Force two-norm initial, final = 1.44959e-06 1.30784e-11 Force max component initial, final = 1.07199e-06 8.55275e-12 Final line search alpha, max atom move = 1 8.55275e-12 Iterations, force evaluations = 170 339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053354 | 0.053354 | 0.053354 | 0.0 | 79.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029283 | 0.0029283 | 0.0029283 | 0.0 | 4.38 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.06 Modify | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.23 Other | | 0.01038 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19931 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19931 -235.33417 -235.33417 5.1338946e-05 8.2652665e-05 -3.1865977e-05 0.00010323015 -235.33417 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 19931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19931 -235.33417 -235.33417 5.1338946e-05 8.2652665e-05 -3.1865977e-05 0.00010323015 -235.33417 0 19933 -235.33417 -235.33417 9.6153718e-07 5.030863e-06 9.2204073e-06 -1.1366659e-05 -235.33417 0 Loop time of 0.000823975 on 1 procs for 2 steps with 116 atoms 485.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165506 -235.334165506 -235.334165506 Force two-norm initial, final = 2.99268e-07 7.7967e-08 Force max component initial, final = 2.21107e-07 2.49729e-08 Final line search alpha, max atom move = 1 2.49729e-08 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 82.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-06 | 1.9073e-06 | 1.9073e-06 | 0.0 | 0.23 Other | | 0.0001073 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19933 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19933 -235.33417 -235.33417 -0.00014523697 -0.00023033976 9.995073e-05 -0.00030532188 -235.33417 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 19933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19933 -235.33417 -235.33417 -0.00014523697 -0.00023033976 9.995073e-05 -0.00030532188 -235.33417 0 19944 -235.33417 -235.33417 -9.0379438e-09 7.2471517e-08 -1.0264163e-07 3.0562868e-09 -235.33417 0 Loop time of 0.00324297 on 1 procs for 11 steps with 116 atoms 123.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334165533 -235.334165533 -235.334165533 Force two-norm initial, final = 8.55752e-07 1.22508e-08 Force max component initial, final = 6.53965e-07 3.56625e-09 Final line search alpha, max atom move = 0.5 1.78312e-09 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026648 | 0.0026648 | 0.0026648 | 0.0 | 82.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 4.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.21 Other | | 0.0004346 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19944 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19944 -235.33417 -235.33417 9.7782731e-05 0.0001575112 -6.079188e-05 0.00019662887 -235.33417 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 19944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19944 -235.33417 -235.33417 9.7782731e-05 0.0001575112 -6.079188e-05 0.00019662887 -235.33417 0 20000 -235.33417 -235.33417 1.5551059e-06 1.2446835e-06 1.8734766e-06 1.5471575e-06 -235.33417 0 20008 -235.33417 -235.33417 3.6278306e-07 3.6532304e-07 -6.8409756e-08 7.9143589e-07 -235.33417 0 Loop time of 0.0203521 on 1 procs for 64 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 = -235.334165515 -235.334165515 -235.334165515 Force two-norm initial, final = 5.70057e-07 2.08255e-09 Force max component initial, final = 4.21157e-07 1.69517e-09 Final line search alpha, max atom move = 1 1.69517e-09 Iterations, force evaluations = 64 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016472 | 0.016472 | 0.016472 | 0.0 | 80.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 4.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.07 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.23 Other | | 0.002943 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20008 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20008 -235.33417 -235.33417 4.8769535e-05 7.8297221e-05 -3.0109485e-05 9.8120871e-05 -235.33417 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 20008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20008 -235.33417 -235.33417 4.8769535e-05 7.8297221e-05 -3.0109485e-05 9.8120871e-05 -235.33417 0 20019 -235.33417 -235.33417 -3.4406143e-08 -4.4465368e-08 -1.0788227e-07 4.9129207e-08 -235.33417 0 Loop time of 0.0031991 on 1 procs for 11 steps with 116 atoms 125.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334165506 -235.334165506 -235.334165506 Force two-norm initial, final = 2.83968e-07 6.48926e-09 Force max component initial, final = 2.10164e-07 1.8762e-09 Final line search alpha, max atom move = 0.5 9.38101e-10 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025935 | 0.0025935 | 0.0025935 | 0.0 | 81.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 4.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.09 Other | | 0.0004597 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20019 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20019 -235.33417 -235.33417 -1.0126564e-06 -1.6193867e-06 4.9921419e-07 -1.9177968e-06 -235.33417 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: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 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 : 20019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20019 -235.33417 -235.33417 -1.0126564e-06 -1.6193867e-06 4.9921419e-07 -1.9177968e-06 -235.33417 0 20100 -235.33417 -235.33417 2.03266e-07 1.9052625e-07 1.9050219e-07 2.2876957e-07 -235.33417 0 20200 -235.33417 -235.33417 5.6870129e-10 -1.6716427e-12 1.735597e-09 -2.7821469e-11 -235.33417 0 Loop time of 0.0643768 on 1 procs for 181 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 = -235.334165507 -235.334165507 -235.334165507 Force two-norm initial, final = 8.63083e-09 5.02212e-12 Force max component initial, final = 4.1077e-09 3.71745e-12 Final line search alpha, max atom move = 1 3.71745e-12 Iterations, force evaluations = 181 361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051543 | 0.051543 | 0.051543 | 0.0 | 80.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028625 | 0.0028625 | 0.0028625 | 0.0 | 4.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.26 Other | | 0.009793 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310 ave 2310 max 2310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8403 Ave neighs/atom = 72.4397 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:14 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.91013 4.91013 4.91013 Created orthogonal box = (0 0 0) to (6.01366 3.47199 164.422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.01821 6.94397 8.5046 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 2 1 43 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) = 4.337 | 4.337 | 4.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -234.58565 -234.58565 4599.8392 3290.2484 3290.2484 7219.0207 -234.58565 0 100 -235.33191 -235.33191 1.7235892 -13.325688 -13.325688 31.822143 -235.33191 0 200 -235.33841 -235.33841 -164.97754 -243.97911 -243.97911 -6.9743946 -235.33841 0 300 -235.33935 -235.33935 4.9509212 6.829328 6.829328 1.1941074 -235.33935 0 400 -235.33944 -235.33944 -6.6776705 -5.2048061 -5.2048061 -9.6233993 -235.33944 0 500 -235.33953 -235.33953 -1.7941046 -6.3820947 -6.3820947 7.3818758 -235.33953 0 600 -235.33962 -235.33962 7.1605372 9.5527371 9.5527371 2.3761373 -235.33962 0 700 -235.3397 -235.3397 -6.5592663 -5.3483675 -5.3483675 -8.9810638 -235.3397 0 800 -235.33978 -235.33978 -2.1425725 -6.7948484 -6.7948484 7.1619793 -235.33978 0 900 -235.33986 -235.33986 5.2566127 7.0953537 7.0953537 1.5791306 -235.33986 0 1000 -235.33994 -235.33994 -6.4606101 -5.3792221 -5.3792221 -8.623386 -235.33994 0 1100 -235.34001 -235.34001 -1.7716978 -5.9873608 -5.9873608 6.6596281 -235.34001 0 1200 -235.34009 -235.34009 6.6673349 8.8090364 8.8090364 2.3839319 -235.34009 0 1300 -235.34015 -235.34015 -6.6862764 -6.3084729 -6.3084729 -7.4418833 -235.34015 0 1400 -235.34022 -235.34022 -3.5716927 -9.1793771 -9.1793771 7.6436761 -235.34022 0 1500 -235.34029 -235.34029 6.5918498 8.8239228 8.8239228 2.1277036 -235.34029 0 1600 -235.34035 -235.34035 -5.8533753 -4.9197517 -4.9197517 -7.7206225 -235.34035 0 1700 -235.34041 -235.34041 -2.3135857 -6.7555677 -6.7555677 6.5703783 -235.34041 0 1800 -235.34286 -235.34286 -23.432561 -21.993645 -21.993645 -26.310392 -235.34286 0 1900 -235.34379 -235.34379 -29.960461 -37.124622 -37.124622 -15.63214 -235.34379 0 2000 -235.34397 -235.34397 -4.7224012 -5.8214621 -5.8214621 -2.5242792 -235.34397 0 2100 -235.34419 -235.34419 3.1052062 6.5837002 5.6989107 -2.9669923 -235.34419 0 2200 -235.34428 -235.34428 -3.3285363 -12.232166 5.728156 -3.4815995 -235.34428 0 2300 -235.34444 -235.34444 -0.1123263 -0.11837341 -0.10262202 -0.11598348 -235.34444 0 2400 -235.34444 -235.34444 -0.012335429 -0.0077515373 -0.014838279 -0.014416471 -235.34444 0 2500 -235.34444 -235.34444 -0.0012478488 -0.0031345246 -0.0006808726 7.1850912e-05 -235.34444 0 2600 -235.34444 -235.34444 -0.0021176798 0.0010877948 -0.0020593083 -0.0053815258 -235.34444 0 2700 -235.34444 -235.34444 -0.0026661511 -0.0017473828 -0.0036613292 -0.0025897413 -235.34444 0 2800 -235.34444 -235.34444 -0.003870605 -0.0048677288 -0.0018635507 -0.0048805355 -235.34444 0 2847 -235.34444 -235.34444 6.1702606e-07 -1.6090924e-05 -8.2017816e-06 2.6143784e-05 -235.34444 0 Loop time of 2.09503 on 1 procs for 2847 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -234.585653499 -235.344443855 -235.344443855 Force two-norm initial, final = 18.7331 1.99807e-07 Force max component initial, final = 15.4684 5.5947e-08 Final line search alpha, max atom move = 0.5 2.79735e-08 Iterations, force evaluations = 2847 5689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83708 | 0.83708 | 0.83708 | 0.0 | 39.96 Neigh | 0.91045 | 0.91045 | 0.91045 | 0.0 | 43.46 Comm | 0.16529 | 0.16529 | 0.16529 | 0.0 | 7.89 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1817 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8494 Ave neighs/atom = 73.2241 Neighbor list builds = 3989 Dangerous builds = 3860 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2847 -235.29989 -235.29989 -1415.1834 -1146.3481 -1179.8186 -1919.3833 -235.29989 0 2900 -235.44488 -235.44488 -35.698701 -73.773561 -75.576064 42.253522 -235.44488 0 3000 -235.44881 -235.44881 25.351502 40.849366 41.594395 -6.3892532 -235.44881 0 3100 -235.45184 -235.45184 -59.337707 -57.330121 -57.234765 -63.448236 -235.45184 0 3200 -235.4542 -235.4542 -24.696521 -51.073569 -52.387228 29.371233 -235.4542 0 3300 -235.45615 -235.45615 18.86892 29.57443 30.112398 -3.0800689 -235.45615 0 3400 -235.45778 -235.45778 -43.943 -42.578829 -42.506219 -46.743954 -235.45778 0 3500 -235.45915 -235.45915 -19.078695 -39.500666 -40.562588 22.827169 -235.45915 0 3600 -235.46034 -235.46034 15.320092 23.652204 24.087813 -1.7797412 -235.46034 0 3700 -235.46139 -235.46139 -35.228156 -34.151471 -34.0902 -37.442798 -235.46139 0 3800 -235.4623 -235.4623 -15.723917 -32.575057 -33.478294 18.8816 -235.4623 0 3900 -235.46312 -235.46312 13.067937 19.924556 20.293215 -1.0139602 -235.46312 0 4000 -235.46387 -235.46387 -29.594603 -28.697967 -28.644568 -31.441275 -235.46387 0 4100 -235.46453 -235.46453 -13.430863 -27.875835 -28.658937 16.242182 -235.46453 0 4200 -235.46514 -235.46514 11.522866 17.404831 17.722779 -0.55901222 -235.46514 0 4300 -235.4657 -235.4657 -25.522861 -24.635033 -24.581764 -27.351787 -235.4657 0 4400 -235.4662 -235.4662 -11.496465 -23.991933 -24.67546 14.177999 -235.4662 0 4500 -235.46667 -235.46667 10.556555 15.817109 16.103431 -0.25087449 -235.46667 0 4600 -235.4671 -235.4671 -22.481657 -21.656489 -21.606126 -24.182355 -235.4671 0 4700 -235.4675 -235.4675 -9.9830935 -21.027663 -21.635865 12.714248 -235.4675 0 4800 -235.46787 -235.46787 9.8929933 14.678319 14.939635 0.061025702 -235.46787 0 4900 -235.46822 -235.46822 -19.918764 -19.071308 -19.020238 -21.664747 -235.46822 0 5000 -235.46855 -235.46855 -8.8951575 -18.851666 -19.394855 11.561048 -235.46855 0 5100 -235.46885 -235.46885 9.2849962 13.597255 13.830035 0.42769864 -235.46885 0 5200 -235.46914 -235.46914 -17.918307 -17.138491 -17.091769 -19.524662 -235.46914 0 5300 -235.46941 -235.46941 -8.0001036 -17.096274 -17.58672 10.682683 -235.46941 0 5400 -235.46967 -235.46967 8.8402558 12.792422 13.003282 0.72506336 -235.46967 0 5500 -235.46991 -235.46991 -16.301672 -15.518795 -15.472799 -17.913421 -235.46991 0 5600 -235.47014 -235.47014 -7.1386965 -15.370576 -15.809892 9.7643778 -235.47014 0 5700 -235.47036 -235.47036 8.6175679 12.348472 12.546226 0.9580058 -235.47036 0 5800 -235.47057 -235.47057 -14.959814 -14.119192 -14.070289 -16.68996 -235.47057 0 5900 -235.47077 -235.47077 -6.4019007 -13.884759 -14.282214 8.9612702 -235.47077 0 6000 -235.47095 -235.47095 8.4471171 11.995308 12.182162 1.1638812 -235.47095 0 6100 -235.47114 -235.47114 -13.850244 -12.962979 -12.91225 -15.675503 -235.47114 0 6200 -235.47131 -235.47131 -5.7919072 -12.653787 -13.014387 8.2924527 -235.47131 0 6300 -235.47147 -235.47147 8.2739778 11.664844 11.841506 1.3155841 -235.47147 0 6400 -235.47163 -235.47163 -12.926461 -11.99885 -11.946578 -14.833954 -235.47163 0 6500 -235.47179 -235.47179 -5.2726701 -11.602018 -11.93209 7.716098 -235.47179 0 6600 -235.47193 -235.47193 8.1210091 11.375365 11.543847 1.4438155 -235.47193 0 6700 -235.47208 -235.47208 -12.102321 -11.151497 -11.098531 -14.056936 -235.47208 0 6800 -235.47221 -235.47221 -4.8804068 -10.811874 -11.119916 7.2905703 -235.47221 0 6900 -235.47235 -235.47235 7.8488818 10.951671 11.111544 1.4834307 -235.47235 0 7000 -235.47248 -235.47248 -11.427062 -10.518413 -10.468211 -13.294561 -235.47248 0 7100 -235.4726 -235.4726 -4.6154964 -10.274644 -10.567165 6.9953196 -235.4726 0 7200 -235.47272 -235.47272 7.5599457 10.523595 10.675736 1.4805065 -235.47272 0 7300 -235.47284 -235.47284 -10.82784 -9.9576899 -9.9098358 -12.615994 -235.47284 0 7400 -235.47295 -235.47295 -4.3419659 -9.7668393 -10.045373 6.7863148 -235.47295 0 7500 -235.47307 -235.47307 7.259794 10.102736 10.247449 1.4291972 -235.47307 0 7600 -235.47317 -235.47317 -10.296695 -9.4601353 -9.414537 -12.015412 -235.47317 0 7700 -235.47328 -235.47328 -4.1131164 -9.3197138 -9.5850877 6.5654523 -235.47328 0 7800 -235.47338 -235.47338 7.0326796 9.8052768 9.9454519 1.3473101 -235.47338 0 7900 -235.47348 -235.47348 -9.7995658 -8.9844943 -8.9404543 -11.473749 -235.47348 0 8000 -235.47358 -235.47358 -3.9056201 -8.9062222 -9.1591522 6.3485143 -235.47358 0 8100 -235.47367 -235.47367 6.7985221 9.4039747 9.5347461 1.4568456 -235.47367 0 8200 -235.47377 -235.47377 -9.3948066 -8.577013 -8.5332321 -11.074175 -235.47377 0 8300 -235.47385 -235.47385 -3.7006268 -8.4966277 -8.7375569 6.1323041 -235.47385 0 8400 -235.47394 -235.47394 6.575522 9.0925336 9.2178474 1.4161848 -235.47394 0 8500 -235.47403 -235.47403 -9.0271204 -8.231089 -8.1889539 -10.661318 -235.47403 0 8600 -235.47411 -235.47411 -3.5194923 -8.1360949 -8.3661591 5.943777 -235.47411 0 8700 -235.47419 -235.47419 6.3794642 8.8162944 8.9366873 1.3854109 -235.47419 0 8800 -235.47427 -235.47427 -8.5868707 -7.8609292 -7.8227435 -10.07694 -235.47427 0 8900 -235.47435 -235.47435 -3.2800645 -7.7194929 -7.939344 5.8186433 -235.47435 0 9000 -235.47443 -235.47443 6.1680463 8.5612826 8.6789936 1.2638627 -235.47443 0 9100 -235.4745 -235.4745 -8.2214439 -7.5096361 -7.472377 -9.6823187 -235.4745 0 9200 -235.47457 -235.47457 -3.1694952 -7.5169174 -7.7313074 5.7397393 -235.47457 0 9300 -235.47465 -235.47465 5.9321609 8.2372987 8.3500479 1.2091361 -235.47465 0 9400 -235.47472 -235.47472 -7.8998928 -7.2017007 -7.1655119 -9.3324657 -235.47472 0 9500 -235.47478 -235.47478 -3.1914757 -7.4229897 -7.629924 5.4784865 -235.47478 0 9600 -235.47485 -235.47485 5.5230145 7.6366276 7.7391112 1.1933047 -235.47485 0 9700 -235.47492 -235.47492 -7.6501634 -6.9144123 -6.8767984 -9.1592795 -235.47492 0 9800 -235.47498 -235.47498 -3.1238668 -7.20774 -7.405859 5.2419986 -235.47498 0 9900 -235.47504 -235.47504 5.4708337 7.4444256 7.5393769 1.4286986 -235.47504 0 10000 -235.47511 -235.47511 -7.4906895 -6.7712625 -6.7347256 -8.9660803 -235.47511 0 10100 -235.47517 -235.47517 -2.974063 -6.8789855 -7.0672851 5.0240817 -235.47517 0 10200 -235.47522 -235.47522 5.5926196 7.5586136 7.652533 1.566712 -235.47522 0 10300 -235.47528 -235.47528 -7.3902015 -6.7782816 -6.7473073 -8.6450155 -235.47528 0 10400 -235.47534 -235.47534 -2.6771694 -6.3591828 -6.5350522 4.8627267 -235.47534 0 10500 -235.4754 -235.4754 5.771512 7.8197956 7.9167252 1.578015 -235.4754 0 10600 -235.47545 -235.47545 -7.0885288 -6.6219892 -6.5982885 -8.0453087 -235.47545 0 10700 -235.47551 -235.47551 -2.51833 -6.1779355 -6.3514456 4.9743912 -235.47551 0 10800 -235.47556 -235.47556 5.6553805 7.7898096 7.890257 1.286075 -235.47556 0 10900 -235.47561 -235.47561 -6.8292326 -6.3647535 -6.3413539 -7.7815905 -235.47561 0 11000 -235.47566 -235.47566 -2.7902953 -6.5951713 -6.7748323 4.9991176 -235.47566 0 11100 -235.47571 -235.47571 4.7420485 6.6180313 6.7060489 0.90206521 -235.47571 0 11200 -235.47576 -235.47576 -6.3077838 -5.7128183 -5.6834722 -7.5270608 -235.47576 0 11300 -235.47581 -235.47581 -2.9887274 -6.8752231 -7.0576584 4.9666993 -235.47581 0 11400 -235.47586 -235.47586 4.6805011 6.4287852 6.5101814 1.1025367 -235.47586 0 11500 -235.47591 -235.47591 -6.122448 -5.505172 -5.4750259 -7.3871462 -235.47591 0 11600 -235.47595 -235.47595 -2.5641658 -6.2407635 -6.4121857 4.9604518 -235.47595 0 11700 -235.476 -235.476 5.3145794 7.1311275 7.2151401 1.5974705 -235.476 0 11800 -235.47604 -235.47604 -6.4406886 -5.8882669 -5.861293 -7.572506 -235.47604 0 11900 -235.47609 -235.47609 -2.4546128 -5.6882066 -5.838205 4.1625731 -235.47609 0 12000 -235.47613 -235.47613 5.2114812 7.0470961 7.131584 1.4557635 -235.47613 0 12100 -235.47617 -235.47617 -6.2747194 -5.7223069 -5.695474 -7.4063772 -235.47617 0 12200 -235.47622 -235.47622 -2.382474 -5.550432 -5.6968275 4.0998377 -235.47622 0 12300 -235.47626 -235.47626 4.5949832 6.0801865 6.1482307 1.5565323 -235.47626 0 12400 -235.4763 -235.4763 -5.6657696 -5.1123623 -5.085695 -6.7992514 -235.4763 0 12500 -235.47634 -235.47634 -2.2838675 -5.661347 -5.816622 4.6263665 -235.47634 0 12600 -235.47638 -235.47638 4.7199273 6.5980267 6.6837913 0.87796369 -235.47638 0 12700 -235.47642 -235.47642 -5.5308078 -5.02762 -5.0034074 -6.561396 -235.47642 0 12800 -235.47645 -235.47645 -2.1526344 -5.4522201 -5.6033166 4.5976336 -235.47645 0 12900 -235.47649 -235.47649 4.6677061 6.48704 6.5697501 0.94632807 -235.47649 0 13000 -235.47653 -235.47653 -5.766356 -5.4232512 -5.4064732 -6.4693437 -235.47653 0 13100 -235.47657 -235.47657 -2.2780049 -5.3318997 -5.4711405 3.9690253 -235.47657 0 13200 -235.4766 -235.4766 3.7383741 5.1110777 5.1732305 0.93081421 -235.4766 0 13300 -235.47664 -235.47664 -5.1386605 -4.6284691 -4.6041728 -6.1833396 -235.47664 0 13400 -235.47668 -235.47668 -1.9282675 -5.2422575 -5.3929125 4.8503674 -235.47668 0 13500 -235.47671 -235.47671 4.53698 6.0209789 6.088026 1.501935 -235.47671 0 13600 -235.47674 -235.47674 -5.3757301 -4.7444357 -4.7145513 -6.6682033 -235.47674 0 13700 -235.47678 -235.47678 -2.1597578 -5.3623013 -5.5078862 4.3909142 -235.47678 0 13800 -235.47681 -235.47681 4.8292844 6.4882209 6.5630084 1.436624 -235.47681 0 13900 -235.47685 -235.47685 -4.9257725 -4.2828128 -4.2525332 -6.2419716 -235.47685 0 14000 -235.47688 -235.47688 -2.2889227 -5.3543845 -5.4931695 3.9807859 -235.47688 0 14100 -235.47691 -235.47691 1.7225437 3.0718204 3.1326852 -1.0368745 -235.47691 0 14200 -235.47989 -235.47989 -5.0269484 -5.5995436 -3.6493904 -5.8319111 -235.47989 0 14300 -235.4799 -235.4799 0.029153355 -0.010791219 -0.0096577659 0.10790905 -235.4799 0 14400 -235.4799 -235.4799 0.39049541 0.47179603 0.29509004 0.40460017 -235.4799 0 14500 -235.47991 -235.47991 0.21025724 0.074216453 -0.15028432 0.70683957 -235.47991 0 14600 -235.47991 -235.47991 0.11513452 0.19879604 -0.13047482 0.27708235 -235.47991 0 14700 -235.47991 -235.47991 0.15953077 0.44720426 0.047246476 -0.01585843 -235.47991 0 14800 -235.47991 -235.47991 -0.060119824 -0.21591152 0.062223069 -0.026671026 -235.47991 0 14900 -235.47991 -235.47991 -0.054984988 -0.047512619 -0.07087582 -0.046566526 -235.47991 0 15000 -235.47991 -235.47991 -0.082407014 -0.071188057 -0.026932183 -0.1491008 -235.47991 0 15100 -235.47991 -235.47991 -0.018466138 0.16401407 -0.078793983 -0.1406185 -235.47991 0 15200 -235.47991 -235.47991 0.070253077 0.079464512 0.086301941 0.044992779 -235.47991 0 15300 -235.47991 -235.47991 -0.00046350548 -0.022279456 -0.060652874 0.081541814 -235.47991 0 15400 -235.47991 -235.47991 -0.067326372 -0.067285341 -0.099121325 -0.035572451 -235.47991 0 15500 -235.47991 -235.47991 0.017175343 0.032794605 -0.029423876 0.048155302 -235.47991 0 15600 -235.47991 -235.47991 0.01640291 0.014321475 0.019635496 0.015251759 -235.47991 0 15700 -235.47991 -235.47991 0.002497143 0.00084231089 0.0026066502 0.004042468 -235.47991 0 15743 -235.47991 -235.47991 -0.00053186728 -0.0014657683 -0.00027786439 0.0001480308 -235.47991 0 Loop time of 10.5707 on 1 procs for 12896 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.299893042 -235.479908331 -235.479908331 Force two-norm initial, final = 5.46889 7.26227e-06 Force max component initial, final = 4.12215 3.13872e-06 Final line search alpha, max atom move = 1 3.13872e-06 Iterations, force evaluations = 12896 25790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8631 | 3.8631 | 3.8631 | 0.0 | 36.55 Neigh | 5.1925 | 5.1925 | 5.1925 | 0.0 | 49.12 Comm | 0.69761 | 0.69761 | 0.69761 | 0.0 | 6.60 Output | 0.0022871 | 0.0022871 | 0.0022871 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8151 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 21807 Dangerous builds = 21378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15743 -235.47991 -235.47991 -0.00053186069 0.0003870444 -0.0021306703 0.00014804388 -235.47991 0 15800 -235.47991 -235.47991 -2.4692125e-05 -0.00014367751 -0.00013720977 0.0002068109 -235.47991 0 15867 -235.47991 -235.47991 -6.6514912e-05 -8.8818453e-05 -8.7775722e-05 -2.295056e-05 -235.47991 0 Loop time of 0.055722 on 1 procs for 124 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.479908331 -235.479908331 -235.479908331 Force two-norm initial, final = 7.1378e-06 2.7723e-07 Force max component initial, final = 4.56544e-06 1.90314e-07 Final line search alpha, max atom move = 1 1.90314e-07 Iterations, force evaluations = 124 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047164 | 0.047164 | 0.047164 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 3.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.23 Other | | 0.006556 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8418 Ave neighs/atom = 72.569 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 : 15867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15867 -235.31802 -235.31802 -267.85267 -709.04645 -187.88448 93.372928 -235.31802 0 15900 -235.33346 -235.33346 -13.291629 30.071373 2.1317612 -72.078022 -235.33346 0 16000 -235.33443 -235.33443 -2.871661 -4.2212116 -3.4904593 -0.90331201 -235.33443 0 16100 -235.33446 -235.33446 0.10979851 0.76815434 0.052511223 -0.49127003 -235.33446 0 16200 -235.33446 -235.33446 0.01183766 0.0091757634 0.010118292 0.016218923 -235.33446 0 16218 -235.33446 -235.33446 0.0022304226 0.00052466811 0.0022124985 0.0039541013 -235.33446 0 Loop time of 0.235616 on 1 procs for 351 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.318023311 -235.334458252 -235.334458252 Force two-norm initial, final = 1.60749 2.33596e-05 Force max component initial, final = 1.51929 8.45506e-06 Final line search alpha, max atom move = 1 8.45506e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12175 | 0.12175 | 0.12175 | 0.0 | 51.67 Neigh | 0.081652 | 0.081652 | 0.081652 | 0.0 | 34.65 Comm | 0.010979 | 0.010979 | 0.010979 | 0.0 | 4.66 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.04 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.14 Other | | 0.02082 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 232 Dangerous builds = 190 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16218 -235.33424 -235.33424 1.3279485 2.1244237 -0.74489095 2.6043128 -235.33424 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 16218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16218 -235.33424 -235.33424 1.3279485 2.1244237 -0.74489095 2.6043128 -235.33424 0 16300 -235.33424 -235.33424 0.13498389 0.05033071 0.29653888 0.058082093 -235.33424 0 16400 -235.33424 -235.33424 0.0075779275 0.023746679 -0.0091354339 0.0081225376 -235.33424 0 16500 -235.33424 -235.33424 0.00037702972 -0.0008207139 0.0012205468 0.00073125629 -235.33424 0 16600 -235.33424 -235.33424 8.504751e-06 -3.8768258e-05 1.8378401e-05 4.590411e-05 -235.33424 0 16700 -235.33424 -235.33424 -4.9678678e-07 -9.9300226e-07 -8.7032288e-08 -4.103258e-07 -235.33424 0 16800 -235.33424 -235.33424 -3.2348021e-08 -1.4582933e-09 -4.9076715e-08 -4.6509054e-08 -235.33424 0 16820 -235.33424 -235.33424 7.8231818e-09 8.3406977e-09 7.5197459e-09 7.6091018e-09 -235.33424 0 Loop time of 0.221749 on 1 procs for 602 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334237239 -235.334238349 -235.334238349 Force two-norm initial, final = 0.007566 2.95254e-11 Force max component initial, final = 0.00557809 1.78644e-11 Final line search alpha, max atom move = 1 1.78644e-11 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1764 | 0.1764 | 0.1764 | 0.0 | 79.55 Neigh | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.53 Comm | 0.0094826 | 0.0094826 | 0.0094826 | 0.0 | 4.28 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.05 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.26 Other | | 0.03403 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16820 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16820 -235.33417 -235.33417 0.43106743 0.6916255 -0.24885668 0.85043346 -235.33417 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 16820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16820 -235.33417 -235.33417 0.43106743 0.6916255 -0.24885668 0.85043346 -235.33417 0 16900 -235.33417 -235.33417 0.0026407563 0.00058311644 0.0027873529 0.0045517997 -235.33417 0 17000 -235.33417 -235.33417 1.0994434e-06 1.1011381e-06 7.327793e-07 1.4644128e-06 -235.33417 0 17100 -235.33417 -235.33417 3.571437e-09 -1.3710821e-08 1.9001564e-08 5.4235682e-09 -235.33417 0 17139 -235.33417 -235.33417 -7.6403485e-10 -1.9651989e-09 9.692787e-10 -1.2961844e-09 -235.33417 0 Loop time of 0.127355 on 1 procs for 319 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165382 -235.334165501 -235.334165501 Force two-norm initial, final = 0.00247117 9.86646e-12 Force max component initial, final = 0.00182153 4.2092e-12 Final line search alpha, max atom move = 1 4.2092e-12 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1072 | 0.1072 | 0.1072 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044644 | 0.0044644 | 0.0044644 | 0.0 | 3.51 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.04 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.20 Other | | 0.01538 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17139 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17139 -235.33424 -235.33424 -0.44026743 -0.70654307 0.25264745 -0.86690667 -235.33424 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 17139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17139 -235.33424 -235.33424 -0.44026743 -0.70654307 0.25264745 -0.86690667 -235.33424 0 17200 -235.33424 -235.33424 -1.252542e-05 -0.00016723377 0.00034119104 -0.00021153353 -235.33424 0 17300 -235.33424 -235.33424 -1.2775336e-07 -5.0169617e-07 2.0437791e-07 -8.5941828e-08 -235.33424 0 17400 -235.33424 -235.33424 -6.5551919e-07 -6.741162e-07 -4.6195646e-07 -8.3048492e-07 -235.33424 0 17484 -235.33424 -235.33424 -3.6084009e-08 -3.9728929e-08 -3.6532193e-08 -3.1990904e-08 -235.33424 0 Loop time of 0.111876 on 1 procs for 345 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334239257 -235.334239381 -235.334239381 Force two-norm initial, final = 0.0025204 1.35011e-10 Force max component initial, final = 0.00185682 8.50953e-11 Final line search alpha, max atom move = 1 8.50953e-11 Iterations, force evaluations = 345 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090049 | 0.090049 | 0.090049 | 0.0 | 80.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046999 | 0.0046999 | 0.0046999 | 0.0 | 4.20 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.04 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.28 Other | | 0.01677 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17484 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17484 -235.33418 -235.33418 0.33405229 0.53554218 -0.18882473 0.65543942 -235.33418 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 17484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17484 -235.33418 -235.33418 0.33405229 0.53554218 -0.18882473 0.65543942 -235.33418 0 17500 -235.33418 -235.33418 0.45085303 0.38266211 0.44609269 0.52380429 -235.33418 0 17600 -235.33418 -235.33418 9.0705647e-05 0.00010248755 9.1310163e-05 7.8319231e-05 -235.33418 0 17685 -235.33418 -235.33418 -2.3001416e-09 -1.2616069e-09 -4.0097838e-09 -1.629034e-09 -235.33418 0 Loop time of 0.0752721 on 1 procs for 201 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334184025 -235.334184095 -235.334184095 Force two-norm initial, final = 0.0019061 2.35893e-11 Force max component initial, final = 0.00140387 9.20283e-12 Final line search alpha, max atom move = 1 9.20283e-12 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06044 | 0.06044 | 0.06044 | 0.0 | 80.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031807 | 0.0031807 | 0.0031807 | 0.0 | 4.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Modify | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.25 Other | | 0.01143 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17685 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17685 -235.33417 -235.33417 0.1037245 0.16687252 -0.063600112 0.20790109 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 17685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17685 -235.33417 -235.33417 0.1037245 0.16687252 -0.063600112 0.20790109 -235.33417 0 17700 -235.33417 -235.33417 -0.010282227 -0.0070269876 -0.015042377 -0.0087773165 -235.33417 0 17800 -235.33417 -235.33417 -0.0032072411 -0.001501188 -0.0082576021 0.0001370669 -235.33417 0 17900 -235.33417 -235.33417 -0.012355516 -0.016911656 -0.0072221241 -0.012932768 -235.33417 0 18000 -235.33417 -235.33417 -0.0013721348 0.0012186508 -0.0033486363 -0.0019864191 -235.33417 0 18075 -235.33417 -235.33417 6.251587e-06 1.7928632e-06 1.2050954e-05 4.9109434e-06 -235.33417 0 Loop time of 0.150017 on 1 procs for 390 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165494 -235.334165501 -235.334165501 Force two-norm initial, final = 0.000602898 6.88723e-08 Force max component initial, final = 0.0004453 2.58118e-08 Final line search alpha, max atom move = 1 2.58118e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11989 | 0.11989 | 0.11989 | 0.0 | 79.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064847 | 0.0064847 | 0.0064847 | 0.0 | 4.32 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.06 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.26 Other | | 0.02317 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18075 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18075 -235.33418 -235.33418 -0.10086619 -0.1623015 0.061865624 -0.2021627 -235.33418 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 18075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18075 -235.33418 -235.33418 -0.10086619 -0.1623015 0.061865624 -0.2021627 -235.33418 0 18100 -235.33418 -235.33418 0.0061064671 -0.0055720238 0.016275347 0.0076160786 -235.33418 0 18123 -235.33418 -235.33418 0.0001418039 0.00020789259 0.00025481427 -3.7295148e-05 -235.33418 0 Loop time of 0.0142431 on 1 procs for 48 steps with 116 atoms 112.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334183573 -235.33418358 -235.33418358 Force two-norm initial, final = 0.000586321 2.5671e-06 Force max component initial, final = 0.00043301 5.45782e-07 Final line search alpha, max atom move = 0.5 2.72891e-07 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011498 | 0.011498 | 0.011498 | 0.0 | 80.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 4.22 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.08 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.25 Other | | 0.002096 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18123 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18123 -235.33417 -235.33417 0.076307813 0.12273185 -0.046341108 0.1525327 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 18123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18123 -235.33417 -235.33417 0.076307813 0.12273185 -0.046341108 0.1525327 -235.33417 0 18200 -235.33417 -235.33417 -0.0013463964 -0.0016719345 -0.00081776764 -0.001549487 -235.33417 0 18300 -235.33417 -235.33417 -0.00147458 -0.00085048852 -0.0019745435 -0.001598708 -235.33417 0 18400 -235.33417 -235.33417 -0.00028909169 -0.00041896978 -0.00024712692 -0.00020117837 -235.33417 0 18484 -235.33417 -235.33417 8.3266332e-09 -7.7621208e-07 5.9581539e-07 2.0537659e-07 -235.33417 0 Loop time of 0.12933 on 1 procs for 361 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334169952 -235.334169956 -235.334169956 Force two-norm initial, final = 0.000442482 1.07595e-08 Force max component initial, final = 0.000326708 2.06145e-09 Final line search alpha, max atom move = 0.5 1.03073e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10395 | 0.10395 | 0.10395 | 0.0 | 80.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055375 | 0.0055375 | 0.0055375 | 0.0 | 4.28 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.27 Other | | 0.01944 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18484 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18484 -235.33417 -235.33417 0.024579561 0.039566923 -0.015244823 0.049416582 -235.33417 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 18484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18484 -235.33417 -235.33417 0.024579561 0.039566923 -0.015244823 0.049416582 -235.33417 0 18500 -235.33417 -235.33417 -5.9811905e-05 0.0016653962 -0.00096618071 -0.00087865124 -235.33417 0 18600 -235.33417 -235.33417 -1.5894224e-08 2.6197682e-07 3.0938585e-08 -3.4059808e-07 -235.33417 0 18700 -235.33417 -235.33417 4.82117e-08 9.959873e-08 5.1280372e-08 -6.244002e-09 -235.33417 0 18704 -235.33417 -235.33417 1.9495966e-08 2.1817746e-08 2.3363047e-08 1.3307105e-08 -235.33417 0 Loop time of 0.085772 on 1 procs for 220 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 = -235.334165501 -235.334165501 -235.334165501 Force two-norm initial, final = 0.000143256 7.70036e-11 Force max component initial, final = 0.000105845 5.0041e-11 Final line search alpha, max atom move = 1 5.0041e-11 Iterations, force evaluations = 220 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068616 | 0.068616 | 0.068616 | 0.0 | 80.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003659 | 0.003659 | 0.003659 | 0.0 | 4.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.05 Modify | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.24 Other | | 0.01325 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18704 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18704 -235.33417 -235.33417 -0.025999801 -0.041855261 0.016127875 -0.052272017 -235.33417 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 18704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18704 -235.33417 -235.33417 -0.025999801 -0.041855261 0.016127875 -0.052272017 -235.33417 0 18789 -235.33417 -235.33417 0.00010116552 0.00050828391 0.00025589936 -0.00046068671 -235.33417 0 Loop time of 0.0272949 on 1 procs for 85 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334170213 -235.334170213 -235.334170213 Force two-norm initial, final = 0.000151538 2.40237e-06 Force max component initial, final = 0.000111961 1.08869e-06 Final line search alpha, max atom move = 1 1.08869e-06 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021689 | 0.021689 | 0.021689 | 0.0 | 79.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001148 | 0.001148 | 0.001148 | 0.0 | 4.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.26 Other | | 0.004387 | | | 16.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18789 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18789 -235.33417 -235.33417 0.019425201 0.031615075 -0.011728048 0.038388576 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 18789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18789 -235.33417 -235.33417 0.019425201 0.031615075 -0.011728048 0.038388576 -235.33417 0 18800 -235.33417 -235.33417 1.7668479e-05 -0.0054424068 0.011433628 -0.0059382154 -235.33417 0 18831 -235.33417 -235.33417 3.171301e-05 -0.0001053847 0.00020452678 -4.0030561e-06 -235.33417 0 Loop time of 0.0152142 on 1 procs for 42 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334166711 -235.334166712 -235.334166712 Force two-norm initial, final = 0.000112263 6.99827e-07 Force max component initial, final = 8.2224e-05 4.38073e-07 Final line search alpha, max atom move = 1 4.38073e-07 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012259 | 0.012259 | 0.012259 | 0.0 | 80.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 4.31 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.07 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.24 Other | | 0.002253 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18831 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18831 -235.33417 -235.33417 0.0067086112 0.010643752 -0.0039385735 0.013420655 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 18831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18831 -235.33417 -235.33417 0.0067086112 0.010643752 -0.0039385735 0.013420655 -235.33417 0 18886 -235.33417 -235.33417 5.0817211e-07 4.4627993e-06 -1.5862496e-06 -1.3520334e-06 -235.33417 0 Loop time of 0.0166051 on 1 procs for 55 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 = -235.334165501 -235.334165501 -235.334165501 Force two-norm initial, final = 3.86875e-05 1.76547e-08 Force max component initial, final = 2.87455e-05 9.55881e-09 Final line search alpha, max atom move = 1 9.55881e-09 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013436 | 0.013436 | 0.013436 | 0.0 | 80.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 4.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.23 Other | | 0.002433 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18886 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18886 -235.33417 -235.33417 -0.0059656452 -0.0096005667 0.0037006924 -0.011997061 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 18886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18886 -235.33417 -235.33417 -0.0059656452 -0.0096005667 0.0037006924 -0.011997061 -235.33417 0 18900 -235.33417 -235.33417 7.332346e-05 -0.0012413703 -0.0003735945 0.0018349352 -235.33417 0 18920 -235.33417 -235.33417 3.8816172e-05 6.4109312e-05 -2.0996173e-05 7.3335377e-05 -235.33417 0 Loop time of 0.0152771 on 1 procs for 34 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334166583 -235.334166583 -235.334166583 Force two-norm initial, final = 3.47716e-05 3.77763e-07 Force max component initial, final = 2.56963e-05 1.57076e-07 Final line search alpha, max atom move = 0.5 7.8538e-08 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012218 | 0.012218 | 0.012218 | 0.0 | 79.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 4.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.28 Other | | 0.002351 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18920 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18920 -235.33417 -235.33417 0.0046023482 0.007410948 -0.0028527399 0.0092488366 -235.33417 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 18920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18920 -235.33417 -235.33417 0.0046023482 0.007410948 -0.0028527399 0.0092488366 -235.33417 0 18930 -235.33417 -235.33417 4.2564872e-06 1.6216127e-05 6.7296906e-05 -7.0743571e-05 -235.33417 0 Loop time of 0.00486088 on 1 procs for 10 steps with 116 atoms 164.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334165756 -235.334165756 -235.334165756 Force two-norm initial, final = 2.67936e-05 9.43126e-07 Force max component initial, final = 1.981e-05 2.3881e-07 Final line search alpha, max atom move = 0.5 1.19405e-07 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0039148 | 0.0039148 | 0.0039148 | 0.0 | 80.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 4.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.23 Other | | 0.0007224 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18930 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18930 -235.33417 -235.33417 0.0014069392 0.0022744427 -0.00080319358 0.0027495684 -235.33417 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 18930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18930 -235.33417 -235.33417 0.0014069392 0.0022744427 -0.00080319358 0.0027495684 -235.33417 0 18956 -235.33417 -235.33417 -5.5613928e-06 2.7966111e-05 8.3858642e-06 -5.3036154e-05 -235.33417 0 Loop time of 0.00766897 on 1 procs for 26 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165501 -235.334165501 -235.334165501 Force two-norm initial, final = 8.11219e-06 2.7503e-07 Force max component initial, final = 5.88926e-06 1.13597e-07 Final line search alpha, max atom move = 1 1.13597e-07 Iterations, force evaluations = 26 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0062616 | 0.0062616 | 0.0062616 | 0.0 | 81.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 4.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.33 Other | | 0.001053 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18956 -235.33417 -235.33417 -0.0017635259 -0.0028022483 0.0010993717 -0.0035877011 -235.33417 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 18956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18956 -235.33417 -235.33417 -0.0017635259 -0.0028022483 0.0010993717 -0.0035877011 -235.33417 0 19000 -235.33417 -235.33417 9.7909939e-05 8.1367542e-05 0.0001652047 4.7157578e-05 -235.33417 0 19100 -235.33417 -235.33417 -9.4138084e-09 -1.0008247e-08 -8.6961133e-09 -9.537065e-09 -235.33417 0 19112 -235.33417 -235.33417 7.9119499e-10 1.3875292e-10 8.3861258e-10 1.3962195e-09 -235.33417 0 Loop time of 0.065583 on 1 procs for 156 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 = -235.33416582 -235.33416582 -235.33416582 Force two-norm initial, final = 1.02852e-05 4.67416e-12 Force max component initial, final = 7.68445e-06 2.99054e-12 Final line search alpha, max atom move = 1 2.99054e-12 Iterations, force evaluations = 156 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052283 | 0.052283 | 0.052283 | 0.0 | 79.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028918 | 0.0028918 | 0.0028918 | 0.0 | 4.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Modify | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.24 Other | | 0.01022 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19112 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19112 -235.33417 -235.33417 0.001274068 0.002051165 -0.00079067357 0.0025617127 -235.33417 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 19112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19112 -235.33417 -235.33417 0.001274068 0.002051165 -0.00079067357 0.0025617127 -235.33417 0 19166 -235.33417 -235.33417 -2.0639426e-09 -1.8226673e-09 1.462749e-09 -5.8319094e-09 -235.33417 0 Loop time of 0.0193751 on 1 procs for 54 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334165589 -235.334165589 -235.334165589 Force two-norm initial, final = 7.42655e-06 6.17809e-11 Force max component initial, final = 5.4869e-06 1.96116e-11 Final line search alpha, max atom move = 0.5 9.80581e-12 Iterations, force evaluations = 54 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015452 | 0.015452 | 0.015452 | 0.0 | 79.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 4.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.19 Other | | 0.003007 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19166 -235.33417 -235.33417 0.00048390041 0.0007790509 -0.00030030609 0.0009729564 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 19166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19166 -235.33417 -235.33417 0.00048390041 0.0007790509 -0.00030030609 0.0009729564 -235.33417 0 19200 -235.33417 -235.33417 6.2224862e-06 3.4441316e-05 -3.1217578e-05 1.5443721e-05 -235.33417 0 19300 -235.33417 -235.33417 9.6246828e-06 4.6764051e-06 8.1955959e-06 1.6002047e-05 -235.33417 0 19400 -235.33417 -235.33417 1.2378758e-06 1.5987451e-06 1.5971257e-06 5.1775665e-07 -235.33417 0 19466 -235.33417 -235.33417 2.670931e-07 1.1874695e-07 -2.8524067e-07 9.6777301e-07 -235.33417 0 Loop time of 0.103207 on 1 procs for 300 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165501 -235.334165501 -235.334165501 Force two-norm initial, final = 2.82067e-06 2.27509e-09 Force max component initial, final = 2.08396e-06 2.07286e-09 Final line search alpha, max atom move = 1 2.07286e-09 Iterations, force evaluations = 300 599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082997 | 0.082997 | 0.082997 | 0.0 | 80.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044103 | 0.0044103 | 0.0044103 | 0.0 | 4.27 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.07 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.23 Other | | 0.01549 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19466 -235.33417 -235.33417 -0.00030599084 -0.00049293771 0.00018977743 -0.00061481223 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 19466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19466 -235.33417 -235.33417 -0.00030599084 -0.00049293771 0.00018977743 -0.00061481223 -235.33417 0 19483 -235.33417 -235.33417 1.4201389e-07 -2.0282819e-07 4.9941758e-07 1.2945229e-07 -235.33417 0 Loop time of 0.00750685 on 1 procs for 17 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334165557 -235.334165557 -235.334165557 Force two-norm initial, final = 1.78337e-06 2.88562e-08 Force max component initial, final = 1.31686e-06 5.1115e-09 Final line search alpha, max atom move = 0.5 2.55575e-09 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0061231 | 0.0061231 | 0.0061231 | 0.0 | 81.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.21 Other | | 0.001071 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19483 -235.33417 -235.33417 0.00025204113 0.00040533911 -0.00015582812 0.0005066124 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 19483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19483 -235.33417 -235.33417 0.00025204113 0.00040533911 -0.00015582812 0.0005066124 -235.33417 0 19494 -235.33417 -235.33417 -4.0728688e-08 -1.3482323e-07 4.8184778e-08 -3.5547613e-08 -235.33417 0 Loop time of 0.00377703 on 1 procs for 11 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -235.334165511 -235.334165511 -235.334165511 Force two-norm initial, final = 1.46489e-06 2.76614e-08 Force max component initial, final = 1.08511e-06 7.65437e-09 Final line search alpha, max atom move = 0.5 3.82719e-09 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030913 | 0.0030913 | 0.0030913 | 0.0 | 81.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.18 Other | | 0.0005245 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19494 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19494 -235.33417 -235.33417 5.4318258e-05 8.7379801e-05 -3.3686819e-05 0.00010926179 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 19494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19494 -235.33417 -235.33417 5.4318258e-05 8.7379801e-05 -3.3686819e-05 0.00010926179 -235.33417 0 19500 -235.33417 -235.33417 1.7200196e-07 4.0471553e-06 -2.5089113e-06 -1.0222381e-06 -235.33417 0 19600 -235.33417 -235.33417 8.839726e-07 9.9958386e-07 1.2295651e-06 4.227688e-07 -235.33417 0 19684 -235.33417 -235.33417 -7.1570113e-08 -2.5008886e-07 -8.2547243e-09 4.3633243e-08 -235.33417 0 Loop time of 0.0713401 on 1 procs for 190 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165501 -235.334165501 -235.334165501 Force two-norm initial, final = 3.16532e-07 5.72385e-10 Force max component initial, final = 2.34026e-07 5.35662e-10 Final line search alpha, max atom move = 1 5.35662e-10 Iterations, force evaluations = 190 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057156 | 0.057156 | 0.057156 | 0.0 | 80.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031507 | 0.0031507 | 0.0031507 | 0.0 | 4.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.05 Modify | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.25 Other | | 0.01082 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19684 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19684 -235.33417 -235.33417 -0.00014325255 -0.00023076268 8.8849396e-05 -0.00028784438 -235.33417 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 19684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19684 -235.33417 -235.33417 -0.00014325255 -0.00023076268 8.8849396e-05 -0.00028784438 -235.33417 0 19700 -235.33417 -235.33417 -4.2276344e-06 -3.6096742e-06 1.3462567e-05 -2.2535796e-05 -235.33417 0 19736 -235.33417 -235.33417 -1.7513268e-06 7.3797665e-06 -2.4938716e-05 1.2304969e-05 -235.33417 0 Loop time of 0.0261571 on 1 procs for 52 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165527 -235.334165527 -235.334165527 Force two-norm initial, final = 8.3485e-07 6.20123e-08 Force max component initial, final = 6.1653e-07 5.34159e-08 Final line search alpha, max atom move = 1 5.34159e-08 Iterations, force evaluations = 52 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016948 | 0.016948 | 0.016948 | 0.0 | 64.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 3.57 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.05 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.22 Other | | 0.008203 | | | 31.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19736 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19736 -235.33417 -235.33417 9.4531692e-05 0.00016238948 -8.4691599e-05 0.00020589719 -235.33417 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: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 19736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19736 -235.33417 -235.33417 9.4531692e-05 0.00016238948 -8.4691599e-05 0.00020589719 -235.33417 0 19799 -235.33417 -235.33417 -2.3658391e-08 -2.0759822e-08 -1.9659184e-08 -3.0556166e-08 -235.33417 0 Loop time of 0.027468 on 1 procs for 63 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.33416551 -235.33416551 -235.33416551 Force two-norm initial, final = 6.03959e-07 1.3579e-09 Force max component initial, final = 4.41008e-07 2.68251e-10 Final line search alpha, max atom move = 1 2.68251e-10 Iterations, force evaluations = 63 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021887 | 0.021887 | 0.021887 | 0.0 | 79.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 4.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.25 Other | | 0.004314 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19799 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19799 -235.33417 -235.33417 4.687434e-05 7.5482132e-05 -2.91244e-05 9.426529e-05 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 19799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19799 -235.33417 -235.33417 4.687434e-05 7.5482132e-05 -2.91244e-05 9.426529e-05 -235.33417 0 19800 -235.33417 -235.33417 -5.461874e-05 -3.1256271e-05 -0.00011332654 -1.9273412e-05 -235.33417 0 19900 -235.33417 -235.33417 -1.4958526e-07 -1.1872819e-07 -2.0100387e-07 -1.2902372e-07 -235.33417 0 19934 -235.33417 -235.33417 3.4616743e-08 -1.5088565e-08 6.2962948e-08 5.5975846e-08 -235.33417 0 Loop time of 0.0631511 on 1 procs for 135 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165501 -235.334165501 -235.334165501 Force two-norm initial, final = 2.7335e-07 1.83987e-10 Force max component initial, final = 2.01906e-07 1.3486e-10 Final line search alpha, max atom move = 1 1.3486e-10 Iterations, force evaluations = 135 269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050004 | 0.050004 | 0.050004 | 0.0 | 79.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027173 | 0.0027173 | 0.0027173 | 0.0 | 4.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.07 Modify | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.25 Other | | 0.01023 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19934 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.337 | 3.337 | 3.337 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19934 -235.33417 -235.33417 -2.4523763e-06 -4.0189968e-06 1.6063881e-06 -4.9445202e-06 -235.33417 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 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 : 19934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19934 -235.33417 -235.33417 -2.4523763e-06 -4.0189968e-06 1.6063881e-06 -4.9445202e-06 -235.33417 0 20000 -235.33417 -235.33417 7.1598756e-09 1.7248204e-08 1.0724958e-08 -6.4935356e-09 -235.33417 0 20037 -235.33417 -235.33417 -3.9573643e-09 -7.3464973e-09 -3.9298739e-09 -5.9572157e-10 -235.33417 0 Loop time of 0.043746 on 1 procs for 103 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -235.334165502 -235.334165502 -235.334165502 Force two-norm initial, final = 1.4464e-08 2.23905e-11 Force max component initial, final = 1.05906e-08 1.57354e-11 Final line search alpha, max atom move = 1 1.57354e-11 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035003 | 0.035003 | 0.035003 | 0.0 | 80.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 4.21 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.27 Other | | 0.006768 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8363 Ave neighs/atom = 72.0948 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:14 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 ***********************************************************